data_1kn7_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 1kn7 _Structure_validation_residue.Date_analyzed 2016-10-06 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 core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -89.98 -1.84 58.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 110.331 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.76 -20.44 61.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 0.0 109.27 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 4.6 ttt180 -72.25 -31.17 65.56 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 110.259 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.13 -30.95 68.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.525 1.141 . . . . 0.0 109.26 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 18.4 ttt180 -61.92 -30.95 71.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 110.324 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 12.2 mt-10 -80.98 -25.2 37.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 0.0 110.301 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -90.15 -28.83 18.67 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 110.363 179.943 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 3.3 mt-10 -58.59 -23.93 59.74 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.471 1.107 . . . . 0.0 110.33 179.943 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.14 -29.9 68.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 110.304 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.81 -13.81 35.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 109.288 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.27 4.78 22.29 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -90.53 -12.22 37.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.485 1.115 . . . . 0.0 109.581 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 41.0 t -90.03 -19.99 23.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.129 . . . . 0.0 110.015 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.98 11.93 19.09 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.525 1.14 . . . . 0.0 110.308 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 109.275 -179.99 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 14.3 mm-40 -82.54 -1.9 51.98 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.13 . . . . 0.0 110.311 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.25 -20.51 62.92 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.141 . . . . 0.0 109.281 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -72.16 -31.22 65.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.0 110.329 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.11 -30.95 68.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 109.285 -179.972 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.97 -30.91 71.25 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 110.329 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -81.03 -25.18 37.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 110.289 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 3.7 mtp180 -90.2 -28.79 18.64 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 110.333 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 2.6 mm-40 -66.89 -23.84 66.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.111 . . . . 0.0 110.287 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -59.79 -30.04 68.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 110.319 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -89.57 -13.86 36.33 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 0.0 109.312 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.26 4.78 22.26 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.456 1.098 . . . . 0.0 109.287 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 3.7 m-70 -90.56 -12.2 37.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.456 1.098 . . . . 0.0 109.596 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 24.9 p -90.07 -20.03 23.66 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 109.979 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.97 11.94 19.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 0.0 110.299 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.459 1.099 . . . . 0.0 109.316 179.993 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -87.98 -1.65 58.12 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.472 1.108 . . . . 0.0 110.293 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.54 -19.76 62.49 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.099 . . . . 0.0 109.348 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . 0.433 ' O ' ' CG ' ' A' ' 29' ' ' GLU . 0.0 OUTLIER -74.38 -28.0 60.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.536 1.148 . . . . 0.0 110.331 179.939 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -74.14 -28.61 61.41 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.46 1.1 . . . . 0.0 109.275 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.79 -33.3 75.35 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.554 1.158 . . . . 0.0 110.335 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . 0.433 ' CG ' ' O ' ' A' ' 26' ' ' ARG . 0.8 OUTLIER -80.99 -23.66 38.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 110.261 179.995 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . 0.404 ' N ' ' HG3' ' A' ' 29' ' ' GLU . 2.0 mmt85 -90.48 -28.8 18.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 110.288 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.5 mm-40 -65.32 -27.8 68.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 110.268 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 2.0 tpt85 -59.27 -30.54 68.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 110.318 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -89.97 -13.89 35.2 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.461 1.101 . . . . 0.0 109.337 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.24 4.8 22.14 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.466 1.104 . . . . 0.0 109.336 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -90.61 -12.15 37.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.553 1.158 . . . . 0.0 109.578 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -90.08 -20.06 23.62 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.463 1.102 . . . . 0.0 109.992 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -89.96 11.95 18.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 110.341 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.518 1.136 . . . . 0.0 109.275 -179.996 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.314 -0.624 . . . . 0.0 109.314 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 1.5 tp-100 -83.97 -1.9 55.55 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.108 . . . . 0.0 110.28 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.65 -20.5 61.0 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.128 . . . . 0.0 109.31 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.25 -31.16 65.55 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 0.0 110.285 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.13 -30.98 68.3 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 109.241 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 4.2 ttt180 -61.92 -31.0 71.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.551 1.157 . . . . 0.0 110.29 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 14.2 mt-10 -80.98 -25.2 37.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 110.292 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 2.9 mtt-85 -90.19 -28.79 18.65 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 110.263 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.5 mt-10 -57.49 -26.76 61.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 110.294 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 2.0 tpt180 -59.41 -30.15 68.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.14 . . . . 0.0 110.353 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -90.0 -13.86 35.17 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.112 . . . . 0.0 109.316 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.21 4.72 22.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.296 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.9 OUTLIER -90.47 -12.22 37.99 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 0.0 109.602 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 53.8 m -90.0 -20.08 23.69 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.545 1.153 . . . . 0.0 109.983 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.96 11.93 19.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 0.0 110.324 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.492 1.12 . . . . 0.0 109.282 -179.974 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.268 -0.641 . . . . 0.0 109.268 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 54.8 mm-40 -90.07 -1.94 58.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.474 1.108 . . . . 0.0 110.28 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.65 -20.42 60.79 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.534 1.146 . . . . 0.0 109.314 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.19 -31.32 65.78 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.487 1.117 . . . . 0.0 110.328 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . 0.401 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -69.94 -31.04 68.59 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 109.27 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.9 -30.92 71.21 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 110.283 -179.958 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -80.94 -25.25 37.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 110.265 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -90.17 -28.81 18.66 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.452 1.095 . . . . 0.0 110.286 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.401 ' N ' ' O ' ' A' ' 27' ' ' ALA . 3.5 tm-20 -65.17 -24.56 67.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 110.335 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.9 tmt_? -59.58 -29.8 68.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.532 1.145 . . . . 0.0 110.289 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.93 -13.85 35.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.513 1.133 . . . . 0.0 109.31 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.21 4.81 22.0 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.538 1.149 . . . . 0.0 109.338 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 79.5 t60 -90.57 -12.22 37.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.111 . . . . 0.0 109.609 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -90.01 -20.02 23.75 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.48 1.112 . . . . 0.0 110.049 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -89.91 11.95 18.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.14 . . . . 0.0 110.289 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 0.0 109.285 179.995 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.259 -0.645 . . . . 0.0 109.259 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -90.01 -1.79 58.02 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.582 1.176 . . . . 0.0 110.306 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.82 -20.55 61.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 109.284 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.09 -31.32 65.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.554 1.159 . . . . 0.0 110.315 179.962 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . 0.413 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -69.91 -31.04 68.61 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.112 . . . . 0.0 109.314 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.89 -30.93 71.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.461 1.101 . . . . 0.0 110.294 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 2.5 tt0 -81.0 -25.19 37.43 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.489 1.118 . . . . 0.0 110.291 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.19 -28.83 18.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.471 1.107 . . . . 0.0 110.326 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.413 ' N ' ' O ' ' A' ' 27' ' ' ALA . 59.0 tt0 -66.84 -23.1 65.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.546 1.154 . . . . 0.0 110.33 179.947 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -59.46 -29.31 67.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.146 . . . . 0.0 110.313 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -89.75 -13.75 36.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.562 1.164 . . . . 0.0 109.287 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.22 4.72 22.4 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.558 1.161 . . . . 0.0 109.307 179.926 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -90.51 -12.23 37.83 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.488 1.117 . . . . 0.0 109.609 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -90.0 -19.99 23.79 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.575 1.172 . . . . 0.0 110.001 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -90.02 11.93 19.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.134 . . . . 0.0 110.289 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.521 1.138 . . . . 0.0 109.299 -179.974 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.247 -0.649 . . . . 0.0 109.247 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 4.7 mm-40 -89.94 -1.83 58.05 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.14 . . . . 0.0 110.278 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.97 -20.68 62.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.472 1.107 . . . . 0.0 109.297 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.0 -31.28 66.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 110.327 179.942 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -69.98 -30.97 68.45 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.143 . . . . 0.0 109.305 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 2.8 ttp180 -61.87 -30.97 71.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 110.314 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -80.94 -25.17 37.63 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.108 . . . . 0.0 110.295 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 3.3 mtt180 -90.2 -28.89 18.58 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.472 1.108 . . . . 0.0 110.276 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -65.89 -19.07 65.75 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.517 1.136 . . . . 0.0 110.315 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.05 -27.94 67.36 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.467 1.105 . . . . 0.0 110.278 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.92 -13.8 35.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.254 -179.953 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.2 4.66 22.58 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 0.0 109.336 179.956 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -90.48 -12.17 38.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 109.607 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 60.4 p -90.03 -20.03 23.71 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 0.0 110.012 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -89.94 11.91 19.05 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 0.0 110.309 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.115 . . . . 0.0 109.307 -179.971 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 1.4 mm-40 -88.41 -1.86 58.27 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 110.278 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.66 -20.52 61.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.318 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.22 -31.15 65.59 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 110.304 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.11 -30.98 68.31 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.128 . . . . 0.0 109.285 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 7.8 ttm180 -61.91 -30.97 71.25 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.564 1.165 . . . . 0.0 110.33 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 28.8 tt0 -80.98 -25.18 37.49 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.518 1.136 . . . . 0.0 110.312 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.22 -28.78 18.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.132 . . . . 0.0 110.284 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 3.2 mt-10 -69.19 -26.83 65.03 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 110.322 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.41 -30.19 68.28 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.503 1.127 . . . . 0.0 110.341 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -90.0 -13.79 35.33 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.526 1.141 . . . . 0.0 109.324 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.21 4.69 22.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.456 1.098 . . . . 0.0 109.284 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 12.4 t60 -90.49 -12.19 38.01 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 109.612 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -90.1 -19.97 23.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.539 1.149 . . . . 0.0 109.98 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.97 11.93 19.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.154 . . . . 0.0 110.296 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.469 1.106 . . . . 0.0 109.295 -179.96 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 2.1 tp60 -89.64 -1.91 58.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.465 1.103 . . . . 0.0 110.282 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.6 -20.55 60.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.103 . . . . 0.0 109.338 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.14 -31.2 65.76 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.447 1.092 . . . . 0.0 110.302 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . 0.429 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -70.07 -30.98 68.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.545 1.153 . . . . 0.0 109.314 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.85 -31.04 71.26 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 110.324 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -80.97 -25.13 37.57 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.485 1.116 . . . . 0.0 110.299 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -90.14 -28.9 18.64 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.507 1.13 . . . . 0.0 110.299 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.429 ' N ' ' O ' ' A' ' 27' ' ' ALA . 10.2 mt-10 -90.01 14.34 12.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 110.312 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.22 -30.5 68.29 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 110.265 -179.939 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 1.3 tp -89.76 -13.92 35.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.538 1.149 . . . . 0.0 109.281 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.23 4.72 22.44 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.523 1.14 . . . . 0.0 109.318 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 10.1 m-70 -90.49 -12.23 37.87 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.471 1.107 . . . . 0.0 109.617 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -90.06 -20.03 23.68 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.554 1.158 . . . . 0.0 110.028 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 6.0 ttt180 -90.02 12.0 18.95 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.47 1.106 . . . . 0.0 110.28 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 109.291 -179.975 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.282 -0.636 . . . . 0.0 109.282 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -89.8 -1.86 58.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 110.292 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.5 -20.45 60.15 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.503 1.127 . . . . 0.0 109.326 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.1 tmt_? -72.28 -31.25 65.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.437 1.086 . . . . 0.0 110.288 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . 0.4 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -70.13 -30.94 68.25 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.505 1.128 . . . . 0.0 109.325 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 1.6 ttt180 -62.01 -30.93 71.29 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.516 1.135 . . . . 0.0 110.305 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -80.94 -25.26 37.57 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 110.317 179.932 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.16 -28.86 18.64 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.524 1.14 . . . . 0.0 110.308 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.4 ' N ' ' O ' ' A' ' 27' ' ' ALA . 4.3 mt-10 -69.51 -20.09 63.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.553 1.158 . . . . 0.0 110.314 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -60.71 -29.84 69.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 110.3 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.45 -13.85 36.67 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 109.259 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.23 4.74 22.35 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.529 1.143 . . . . 0.0 109.334 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 16.8 m80 -90.51 -12.21 37.87 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.138 . . . . 0.0 109.63 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -90.02 -20.04 23.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.115 . . . . 0.0 110.009 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.96 11.84 19.3 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.551 1.157 . . . . 0.0 110.274 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.479 1.112 . . . . 0.0 109.282 -179.962 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -69.03 -6.54 28.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 110.306 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -51.74 -22.19 3.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.31 -179.997 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -70.64 -31.31 68.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 110.304 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . 0.406 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -69.67 -31.16 69.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.557 1.16 . . . . 0.0 109.288 -179.961 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.68 -31.02 71.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.138 . . . . 0.0 110.288 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 2.1 mm-40 -80.9 -25.1 37.8 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.125 . . . . 0.0 110.343 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -90.2 -28.83 18.62 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.458 1.099 . . . . 0.0 110.329 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.406 ' N ' ' O ' ' A' ' 27' ' ' ALA . 0.0 OUTLIER -61.17 -20.47 62.77 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 0.0 110.328 179.931 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.02 -29.57 68.59 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.553 1.158 . . . . 0.0 110.304 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -89.73 -13.83 35.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 0.0 109.278 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.24 4.76 22.28 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.496 1.123 . . . . 0.0 109.28 -179.952 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 1.8 t60 -90.53 -12.21 37.85 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 0.0 109.607 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -89.98 -19.97 23.84 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.136 . . . . 0.0 110.03 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 1.5 ttp180 -89.78 11.89 18.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.116 . . . . 0.0 110.301 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.114 . . . . 0.0 109.313 180.0 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -88.27 -1.75 58.2 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 0.0 110.33 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.72 -20.45 61.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 109.295 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -72.25 -31.2 65.58 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.474 1.109 . . . . 0.0 110.3 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.08 -31.0 68.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.553 1.158 . . . . 0.0 109.316 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 3.3 ttm-85 -61.92 -30.91 71.21 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.533 1.146 . . . . 0.0 110.328 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -80.99 -25.21 37.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.146 . . . . 0.0 110.319 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.18 -28.77 18.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.557 1.16 . . . . 0.0 110.302 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 19.9 tt0 -70.95 -27.77 63.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 110.277 -179.961 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.33 -30.47 68.38 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.12 . . . . 0.0 110.332 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -90.06 -13.89 34.98 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.138 . . . . 0.0 109.299 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.18 4.69 22.39 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 109.33 179.975 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 2.8 m80 -90.51 -12.23 37.84 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.485 1.115 . . . . 0.0 109.593 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -89.97 -19.99 23.83 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 110.035 179.957 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -89.96 11.87 19.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 0.0 110.31 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.48 1.112 . . . . 0.0 109.306 -179.971 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.276 -0.638 . . . . 0.0 109.276 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 26.3 mm-40 -88.96 -1.83 58.29 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.144 . . . . 0.0 110.282 -179.958 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.9 -20.4 61.96 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.509 1.131 . . . . 0.0 109.295 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.27 -31.16 65.52 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 110.269 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.12 -30.96 68.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.45 1.094 . . . . 0.0 109.29 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 5.1 ttt180 -61.92 -30.95 71.24 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.501 1.125 . . . . 0.0 110.316 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -80.94 -25.24 37.58 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 0.0 110.31 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.22 -28.78 18.63 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.533 1.146 . . . . 0.0 110.275 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 2.1 mt-10 -66.86 -19.97 65.83 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.468 1.105 . . . . 0.0 110.302 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.2 ttp85 -59.39 -30.05 68.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 110.33 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -88.61 -13.78 39.12 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.516 1.135 . . . . 0.0 109.289 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.26 4.75 22.42 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 109.285 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -90.51 -12.21 37.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 109.597 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -89.99 -20.03 23.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.444 1.09 . . . . 0.0 109.983 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 1.2 tpt85 -89.64 11.87 18.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.143 . . . . 0.0 110.268 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.475 1.109 . . . . 0.0 109.297 -179.96 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.287 -0.635 . . . . 0.0 109.287 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 2.7 tp-100 -84.2 -1.7 55.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.14 . . . . 0.0 110.321 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.77 -20.59 61.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.303 -179.957 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.04 -31.37 66.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.119 . . . . 0.0 110.298 179.945 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . 0.436 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -69.88 -31.08 68.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.497 1.123 . . . . 0.0 109.33 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.86 -30.98 71.22 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.118 . . . . 0.0 110.295 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -80.96 -25.18 37.54 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.112 . . . . 0.0 110.273 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.21 -28.75 18.66 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.594 1.183 . . . . 0.0 110.263 -179.943 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.436 ' N ' ' O ' ' A' ' 27' ' ' ALA . 13.6 mt-10 -75.88 -27.4 57.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.498 1.124 . . . . 0.0 110.284 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.35 -30.3 68.28 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.113 . . . . 0.0 110.311 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -90.02 -13.81 35.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 1.124 . . . . 0.0 109.309 179.957 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.37 4.81 22.47 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 109.25 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 26.6 t60 -90.5 -12.29 37.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.12 . . . . 0.0 109.57 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -90.04 -19.68 24.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.439 1.087 . . . . 0.0 110.027 179.959 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -88.45 11.87 15.84 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.142 . . . . 0.0 110.346 179.964 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 109.315 179.989 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.275 0 N-CA-C 109.286 -0.635 . . . . 0.0 109.286 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -89.73 -1.87 58.11 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.535 1.147 . . . . 0.0 110.328 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.74 -20.46 61.3 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.48 1.113 . . . . 0.0 109.299 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -72.26 -31.15 65.52 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 110.285 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.11 -30.96 68.29 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 109.332 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.98 -30.9 71.25 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.517 1.135 . . . . 0.0 110.289 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -80.99 -25.17 37.48 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 110.35 179.949 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 4.5 mtt85 -90.23 -28.78 18.62 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.521 1.138 . . . . 0.0 110.282 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 14.9 mt-10 -56.71 -28.11 60.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.474 1.109 . . . . 0.0 110.28 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.3 -30.68 68.51 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 110.267 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -90.0 -13.91 35.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.108 . . . . 0.0 109.292 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.25 4.76 22.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.115 . . . . 0.0 109.299 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 3.4 m80 -90.48 -12.29 37.75 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.592 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -89.99 -20.0 23.79 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 110.053 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.99 11.98 18.95 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.558 1.161 . . . . 0.0 110.29 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.528 1.142 . . . . 0.0 109.269 -179.962 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.353 -0.61 . . . . 0.0 109.353 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 10.7 mm-40 -87.16 -1.89 58.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.453 1.096 . . . . 0.0 110.292 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.68 -20.46 61.01 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.12 . . . . 0.0 109.332 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -72.25 -31.2 65.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 0.0 110.27 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . 0.401 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -70.04 -30.96 68.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 109.322 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.98 -30.95 71.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.132 . . . . 0.0 110.303 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 8.4 mt-10 -80.99 -25.2 37.45 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.588 1.18 . . . . 0.0 110.297 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 6.4 mtt180 -90.19 -28.78 18.66 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.135 . . . . 0.0 110.32 179.955 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.401 ' N ' ' O ' ' A' ' 27' ' ' ALA . 18.3 mt-10 -66.19 -27.41 67.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.464 1.103 . . . . 0.0 110.296 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.9 mtt180 -59.42 -30.34 68.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 110.277 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -90.08 -13.86 34.99 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.474 1.109 . . . . 0.0 109.307 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.18 4.69 22.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.58 1.175 . . . . 0.0 109.34 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 3.5 t-160 -90.49 -12.22 37.93 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 109.586 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 3.1 m -90.07 -19.92 23.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 109.973 -179.968 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 2.8 ttm180 -90.02 11.97 19.06 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.463 1.102 . . . . 0.0 110.285 179.955 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.516 1.135 . . . . 0.0 109.331 179.976 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.284 -0.636 . . . . 0.0 109.284 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -75.09 -1.88 24.96 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.556 1.16 . . . . 0.0 110.296 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.5 -20.36 59.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.117 . . . . 0.0 109.275 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.8 ttm180 -72.38 -31.12 65.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.534 1.146 . . . . 0.0 110.319 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . 0.413 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -70.21 -30.88 68.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.116 . . . . 0.0 109.303 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.0 -31.02 71.35 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 0.0 110.286 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -80.92 -25.21 37.64 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.553 1.158 . . . . 0.0 110.261 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -90.17 -28.87 18.62 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 110.295 -179.966 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.413 ' N ' ' O ' ' A' ' 27' ' ' ALA . 0.3 OUTLIER -58.24 -26.11 62.51 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.441 1.088 . . . . 0.0 110.285 179.988 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.45 -30.02 68.21 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.466 1.104 . . . . 0.0 110.302 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -89.91 -13.8 35.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 109.277 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.27 4.76 22.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.112 . . . . 0.0 109.29 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -90.51 -12.23 37.85 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 109.614 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 37.2 m -89.99 -19.94 23.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 110.037 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.09 11.89 17.23 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 0.0 110.322 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.521 1.138 . . . . 0.0 109.309 -179.989 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 7.7 mm-40 -88.95 -1.74 58.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.567 1.167 . . . . 0.0 110.296 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.9 -20.72 62.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.11 . . . . 0.0 109.279 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.21 -30.88 65.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 0.0 110.355 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.35 -30.88 67.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.528 1.142 . . . . 0.0 109.281 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.04 -30.94 71.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 110.283 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -81.0 -25.17 37.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 0.0 110.322 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 28.4 mtm180 -90.21 -28.86 18.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.112 . . . . 0.0 110.323 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 6.3 mt-10 -59.88 -26.67 66.06 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.505 1.128 . . . . 0.0 110.321 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.2 ttt85 -59.41 -30.24 68.32 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.554 1.159 . . . . 0.0 110.301 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -90.04 -13.82 35.16 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.137 . . . . 0.0 109.274 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.22 4.7 22.47 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.5 1.125 . . . . 0.0 109.319 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 1.0 OUTLIER -90.55 -12.14 38.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 109.604 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 30.3 m -90.05 -20.06 23.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 110.016 179.942 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.97 11.88 19.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 110.29 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.445 1.09 . . . . 0.0 109.281 -179.983 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.288 -0.634 . . . . 0.0 109.288 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 2.6 mm-40 -87.89 -1.9 58.27 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 110.267 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.71 -20.48 61.23 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.291 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -72.23 -31.17 65.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 110.331 179.948 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.11 -30.93 68.26 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.561 1.163 . . . . 0.0 109.308 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.9 -31.0 71.26 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 110.295 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -81.0 -25.18 37.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.106 . . . . 0.0 110.272 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 4.7 mtp85 -90.21 -28.8 18.63 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 110.285 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -61.35 -18.86 60.66 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 110.283 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.58 -27.77 66.56 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.143 . . . . 0.0 110.292 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -89.76 -13.79 36.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 109.319 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.29 4.76 22.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 109.298 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -90.49 -12.26 37.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.105 . . . . 0.0 109.631 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 70.8 m -90.04 -20.0 23.73 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.5 1.125 . . . . 0.0 110.014 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.0 11.98 18.96 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.564 1.165 . . . . 0.0 110.284 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.469 1.106 . . . . 0.0 109.325 179.979 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 30.8 mm100 -90.02 -1.75 58.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 110.298 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.79 -20.58 61.77 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 109.266 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.17 -31.18 65.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 110.309 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . 0.418 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -70.13 -30.94 68.24 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.56 1.162 . . . . 0.0 109.304 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -61.97 -30.93 71.26 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.526 1.141 . . . . 0.0 110.33 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 18.8 mt-10 -80.99 -25.2 37.45 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.514 1.134 . . . . 0.0 110.291 179.97 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.19 -28.82 18.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.102 . . . . 0.0 110.323 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.418 ' N ' ' O ' ' A' ' 27' ' ' ALA . 1.3 tt0 -65.8 -26.49 67.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.146 . . . . 0.0 110.267 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 2.9 tmt_? -59.38 -30.13 68.21 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.477 1.11 . . . . 0.0 110.32 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -89.94 -13.8 35.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.463 1.102 . . . . 0.0 109.302 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.3 4.78 22.39 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.485 1.115 . . . . 0.0 109.321 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 2.1 t-80 -90.52 -12.23 37.81 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.543 1.152 . . . . 0.0 109.613 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 9.6 t -90.07 -19.99 23.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 110.01 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.02 11.95 19.11 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 110.364 179.928 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.538 1.149 . . . . 0.0 109.286 179.96 . . . . . . . . 0 0 . 1 . 021 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 0 0 . 1 . 021 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 24.9 mm-40 -75.53 -1.86 26.28 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 1.12 . . . . 0.0 110.308 179.99 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.75 -20.52 61.47 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 109.31 179.985 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 2.2 ttt180 -72.23 -31.2 65.61 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.436 1.085 . . . . 0.0 110.282 -179.99 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . 0.411 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -70.08 -30.98 68.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.306 179.987 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 20.5 ttm-85 -61.91 -30.94 71.23 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 0.0 110.316 179.976 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 3.4 tt0 -81.03 -25.15 37.39 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.526 1.141 . . . . 0.0 110.32 179.986 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.21 -28.79 18.63 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.475 1.109 . . . . 0.0 110.332 179.943 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.411 ' N ' ' O ' ' A' ' 27' ' ' ALA . 0.1 OUTLIER -85.46 9.26 16.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.131 . . . . 0.0 110.289 179.971 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.78 -29.16 68.0 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 0.0 110.293 179.998 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.19 -13.81 37.48 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.432 1.083 . . . . 0.0 109.333 179.981 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.28 4.78 22.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.458 1.099 . . . . 0.0 109.272 -179.992 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 48.9 t-80 -90.56 -12.2 37.8 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 0.0 109.579 179.986 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 1.6 m -90.02 -20.02 23.74 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.545 1.153 . . . . 0.0 109.953 -179.985 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -89.97 11.9 19.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.435 1.084 . . . . 0.0 110.273 -179.978 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 109.298 -179.971 . . . . . . . . 0 0 . 1 . 022 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.34 -0.615 . . . . 0.0 109.34 . . . . . . . . . 0 0 . 1 . 022 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -86.12 -1.89 57.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 110.302 -179.988 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.67 -20.47 61.03 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.14 . . . . 0.0 109.338 -179.994 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -72.23 -31.16 65.58 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.528 1.142 . . . . 0.0 110.274 179.976 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . 0.405 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -70.1 -30.99 68.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 109.33 179.984 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 7.6 ttt180 -61.92 -30.94 71.23 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.572 1.17 . . . . 0.0 110.307 179.984 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -80.93 -25.29 37.55 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.104 . . . . 0.0 110.303 179.989 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.1 -28.81 18.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 0.0 110.349 179.967 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.405 ' N ' ' O ' ' A' ' 27' ' ' ALA . 5.4 tt0 -71.11 -22.76 62.04 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.563 1.165 . . . . 0.0 110.239 -179.949 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 3.8 mtp180 -59.61 -29.82 68.26 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.127 . . . . 0.0 110.295 -179.997 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -89.38 -13.81 36.96 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.526 1.141 . . . . 0.0 109.304 179.986 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.25 4.7 22.57 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.485 1.115 . . . . 0.0 109.299 -179.974 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 2.2 m-70 -90.5 -12.23 37.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.135 . . . . 0.0 109.6 -179.983 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 28.9 t -89.98 -20.18 23.6 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 110.012 179.989 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.92 11.96 18.86 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.127 . . . . 0.0 110.304 179.986 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 109.351 -179.989 . . . . . . . . 0 0 . 1 . 023 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 0 0 . 1 . 023 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 1.3 mp0 -88.9 -1.84 58.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 110.29 -179.977 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.08 -20.53 58.6 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.457 1.098 . . . . 0.0 109.313 179.976 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.16 -31.22 65.75 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.533 1.146 . . . . 0.0 110.262 -179.968 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.12 -30.89 68.2 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.477 1.111 . . . . 0.0 109.314 -179.966 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.01 -30.91 71.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.103 . . . . 0.0 110.305 179.978 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -81.0 -25.18 37.45 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.553 1.158 . . . . 0.0 110.347 179.959 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -90.22 -28.84 18.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.106 . . . . 0.0 110.25 -179.986 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -66.88 -24.58 66.13 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 110.303 -179.985 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.1 ttt85 -59.49 -29.49 67.88 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.492 1.12 . . . . 0.0 110.313 179.965 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -89.85 -13.79 35.72 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.504 1.127 . . . . 0.0 109.331 179.992 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.25 4.79 22.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 109.339 -179.987 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 2.1 t-80 -90.57 -12.2 37.76 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.516 1.135 . . . . 0.0 109.567 -179.973 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 1.4 t -89.99 -20.0 23.8 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.117 . . . . 0.0 110.059 179.974 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 2.9 ttm180 -90.05 12.03 18.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.575 1.172 . . . . 0.0 110.298 179.993 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 109.302 179.975 . . . . . . . . 0 0 . 1 . 024 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 0 0 . 1 . 024 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -82.8 -1.93 53.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.143 . . . . 0.0 110.316 179.956 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.34 -20.59 59.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 109.33 179.981 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.9 ttt180 -72.11 -31.17 65.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 0.0 110.318 -180.0 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . 0.408 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -70.08 -30.95 68.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 109.286 -179.983 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -61.9 -30.99 71.25 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.436 1.085 . . . . 0.0 110.293 179.98 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -80.98 -25.2 37.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 110.285 -179.968 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -90.17 -28.87 18.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 110.262 -179.974 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.408 ' N ' ' O ' ' A' ' 27' ' ' ALA . 17.3 tt0 -70.07 -24.86 63.31 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.539 1.15 . . . . 0.0 110.352 179.978 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -59.63 -30.05 68.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.491 1.119 . . . . 0.0 110.287 179.985 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -89.77 -13.72 36.12 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.553 1.158 . . . . 0.0 109.3 -179.984 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.34 4.81 22.41 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 109.278 -179.969 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 47.0 t60 -90.5 -12.27 37.75 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 109.601 179.964 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -90.0 -20.07 23.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 110.006 -179.957 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -90.01 11.94 19.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 0.0 110.296 -179.98 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.293 -179.98 . . . . . . . . 0 0 . 1 . 025 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.258 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 0 0 . 1 . 025 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 5.9 mp0 -81.3 -1.66 46.05 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.52 1.138 . . . . 0.0 110.255 -179.989 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.08 -20.42 62.58 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.549 1.155 . . . . 0.0 109.306 179.992 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 14.2 ttt180 -72.26 -31.22 65.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.118 . . . . 0.0 110.291 179.989 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.12 -30.92 68.23 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.469 1.106 . . . . 0.0 109.308 -179.976 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.03 -30.91 71.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.568 1.168 . . . . 0.0 110.242 -179.968 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -81.02 -25.19 37.38 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.535 1.147 . . . . 0.0 110.288 -179.969 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.18 -28.91 18.59 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.134 . . . . 0.0 110.27 179.994 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 -63.23 -26.68 68.9 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.472 1.107 . . . . 0.0 110.272 -179.951 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.42 -30.14 68.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 110.271 -179.974 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -90.02 -13.76 35.35 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.547 1.155 . . . . 0.0 109.303 -179.993 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.29 4.71 22.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.123 . . . . 0.0 109.249 -179.955 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 1.6 m80 -90.48 -12.28 37.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 109.585 -179.963 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 15.4 t -90.01 -19.93 23.85 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.501 1.126 . . . . 0.0 110.015 -179.988 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.97 11.97 18.94 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.498 1.124 . . . . 0.0 110.289 179.995 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.566 1.166 . . . . 0.0 109.29 179.988 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 CA-C-O 120.52 0.2 . . . . 0.0 110.995 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . 0.495 ' O ' ' CG2' ' A' ' 3' ' ' VAL . 2.3 pt-20 -55.86 140.14 43.47 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.499 1.124 . . . . 0.0 110.277 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . 0.495 ' CG2' ' O ' ' A' ' 2' ' ' GLU . 76.4 t -157.38 165.98 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 109.318 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . 0.441 ' N ' ' CG1' ' A' ' 3' ' ' VAL . . . -87.4 142.46 27.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.546 1.154 . . . . 0.0 109.237 -179.952 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 1.3 mmt -75.78 124.04 26.63 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.467 1.105 . . . . 0.0 110.996 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.3 t -93.71 157.6 2.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.127 . . . . 0.0 109.311 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 11.7 m -154.06 112.0 3.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.54 1.15 . . . . 0.0 110.029 179.949 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -71.9 104.18 3.41 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.471 1.107 . . . . 0.0 109.282 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 10.3 tt0 -161.73 157.72 24.76 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.566 1.166 . . . . 0.0 110.266 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 20.4 p -157.14 114.36 3.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 0.0 110.024 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 67.24 172.85 0.26 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 110.029 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -38.47 -63.14 1.02 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.513 1.133 . . . . 0.0 110.989 -179.937 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 37.0 t -176.92 70.83 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 N-CA-C 108.309 -0.997 . . . . 0.0 108.309 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -110.72 24.35 13.06 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.473 1.108 . . . . 0.0 109.328 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 174.51 99.84 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.521 1.138 . . . . 0.0 110.018 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' HIS . . . . . 0.408 ' O ' ' N ' ' A' ' 18' ' ' PRO . 0.2 OUTLIER -125.26 36.27 4.61 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.55 1.156 . . . . 0.0 109.593 -179.973 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' MET . . . . . 0.407 ' C ' ' O ' ' A' ' 16' ' ' HIS . 0.2 OUTLIER -36.87 97.8 0.14 Allowed Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.558 1.161 . . . . 0.0 111.018 -179.983 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' PRO . . . . . 0.408 ' N ' ' O ' ' A' ' 16' ' ' HIS . 18.1 Cg_endo -75.04 85.93 1.48 Allowed 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.475 1.777 . . . . 0.0 110.988 -179.955 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' TYR . . . . . 0.517 ' CZ ' ' HB3' ' A' ' 22' ' ' ALA . 0.3 OUTLIER -84.8 95.56 9.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.433 1.083 . . . . 0.0 111.019 -179.974 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -88.6 -107.11 1.04 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.532 1.145 . . . . 0.0 111.01 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' TYR . . . . . 0.418 ' O ' ' CB ' ' A' ' 24' ' ' GLN . 11.4 p90 -57.8 -15.82 9.5 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.452 0.736 . . . . 0.0 111.0 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . 0.517 ' HB3' ' CZ ' ' A' ' 19' ' ' TYR . . . -55.74 -33.54 64.37 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.49 1.118 . . . . 0.0 109.337 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -89.6 14.84 10.61 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.471 1.107 . . . . 0.0 109.296 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . 0.418 ' CB ' ' O ' ' A' ' 21' ' ' TYR . 0.0 OUTLIER -89.98 -1.84 58.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 110.331 179.98 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.76 -20.44 61.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 0.0 109.27 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 4.6 ttt180 -72.25 -31.17 65.56 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 110.259 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.13 -30.95 68.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.525 1.141 . . . . 0.0 109.26 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 18.4 ttt180 -61.92 -30.95 71.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 110.324 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 12.2 mt-10 -80.98 -25.2 37.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 0.0 110.301 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -90.15 -28.83 18.67 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 110.363 179.943 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 3.3 mt-10 -58.59 -23.93 59.74 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.471 1.107 . . . . 0.0 110.33 179.943 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.14 -29.9 68.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 110.304 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.81 -13.81 35.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 109.288 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.27 4.78 22.29 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -90.53 -12.22 37.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.485 1.115 . . . . 0.0 109.581 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 41.0 t -90.03 -19.99 23.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.129 . . . . 0.0 110.015 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.98 11.93 19.09 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.525 1.14 . . . . 0.0 110.308 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -56.54 -61.82 2.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 109.275 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -85.7 69.23 10.59 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 109.284 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -88.13 -66.88 0.87 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.456 1.097 . . . . 0.0 109.271 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . 44.64 56.32 5.23 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 0.0 109.289 -179.954 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.454 ' O ' ' N ' ' A' ' 45' ' ' ALA . . . -116.01 -65.21 1.21 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.513 1.133 . . . . 0.0 109.342 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -48.25 -23.79 0.99 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 109.306 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . 0.406 ' N ' ' C ' ' A' ' 42' ' ' ALA . 0.9 OUTLIER -95.68 -31.23 4.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.528 1.142 . . . . 0.0 109.263 -179.964 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . 0.454 ' N ' ' O ' ' A' ' 42' ' ' ALA . . . -41.8 -59.68 1.61 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.553 1.158 . . . . 0.0 109.284 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -58.29 -58.0 10.4 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.456 1.097 . . . . 0.0 109.31 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -61.49 -176.54 0.08 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.516 1.135 . . . . 0.0 109.316 179.946 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 6.7 m 61.94 95.23 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 0.0 110.436 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -49.45 173.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.298 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . 0.486 ' O ' ' CG1' ' A' ' 51' ' ' VAL . . . -84.82 50.02 1.84 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 109.297 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' VAL . . . . . 0.486 ' CG1' ' O ' ' A' ' 50' ' ' ALA . 10.9 p 46.22 52.15 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.487 1.117 . . . . 0.0 109.3 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 1.7 tt0 -122.52 144.74 48.89 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.524 1.14 . . . . 0.0 110.323 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -179.43 86.08 0.07 OUTLIER Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.488 1.118 . . . . 0.0 111.001 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -157.59 116.84 3.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.526 0.78 . . . . 0.0 110.389 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -132.45 178.06 18.32 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.471 1.107 . . . . 0.0 111.006 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 150.47 77.82 0.02 OUTLIER Glycine 0 CA--C 1.53 1.018 0 N-CA-C 110.981 -0.848 . . . . 0.0 110.981 179.944 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 81.9 p -66.68 147.02 53.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.564 0.802 . . . . 0.0 110.009 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . 150.66 160.39 9.33 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.453 1.095 . . . . 0.0 111.018 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -124.02 -60.19 0.19 Allowed Glycine 0 CA--C 1.53 1.019 0 N-CA-C 111.0 -0.84 . . . . 0.0 111.0 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 114.27 85.68 1.36 Allowed Glycine 0 CA--C 1.53 0.979 0 N-CA-C 111.017 -0.833 . . . . 0.0 111.017 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 128.67 11.71 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.488 1.783 . . . . 0.0 111.018 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 62' ' ' HIS . . . . . 0.402 ' O ' ' C ' ' A' ' 63' ' ' HIS . 44.8 p-80 -100.58 120.81 40.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.118 . . . . 0.0 109.609 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 63' ' ' HIS . . . . . 0.402 ' C ' ' O ' ' A' ' 62' ' ' HIS . 0.5 OUTLIER -39.86 134.76 1.38 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 109.607 -179.98 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 43.2 t-80 -136.3 141.16 43.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.108 . . . . 0.0 109.607 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 1.4 m170 62.23 99.33 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.118 . . . . 0.0 109.566 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 7.0 pm0 -79.71 168.12 19.75 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 0.0 110.304 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 40.9 m -57.53 170.85 0.5 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.478 1.111 . . . . 0.0 110.426 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 1.9 mtm105 -62.66 141.27 58.6 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.521 1.138 . . . . 0.0 110.276 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . -59.74 -61.95 6.66 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.492 1.12 . . . . 0.0 111.029 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . 64.09 167.39 0.16 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.518 0.776 . . . . 0.0 109.342 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 6.4 t80 41.15 92.64 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.485 1.115 . . . . 0.0 110.979 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -108.07 124.03 49.59 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.473 1.108 . . . . 0.0 110.02 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 80.6 p -93.13 127.78 38.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.156 . . . . 0.0 109.973 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 1.9 t60 -175.87 66.75 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.497 1.123 . . . . 0.0 109.592 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 22.3 t70 . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.45 1.094 . . . . 0.0 109.24 -179.963 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.302 0 CA-C-O 120.539 0.209 . . . . 0.0 111.037 . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -114.2 163.24 15.5 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.448 1.092 . . . . 0.0 110.261 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 3.8 p -91.58 -178.07 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.535 1.147 . . . . 0.0 109.315 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -63.38 154.58 31.52 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.519 1.137 . . . . 0.0 109.3 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 2.6 tpt -51.63 129.94 27.05 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 0.0 110.996 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.4 t -92.99 160.34 2.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.121 . . . . 0.0 109.305 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -68.89 105.27 2.31 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.49 1.119 . . . . 0.0 110.009 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.412 ' O ' ' O ' ' A' ' 9' ' ' GLU . . . -61.69 95.65 0.06 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.532 1.145 . . . . 0.0 109.315 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . 0.489 ' CG ' ' N ' ' A' ' 10' ' ' SER . 21.1 tt0 57.13 159.68 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.554 1.159 . . . . 0.0 110.329 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' SER . . . . . 0.489 ' N ' ' CG ' ' A' ' 9' ' ' GLU . 6.8 t -135.59 130.1 33.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.12 . . . . 0.0 109.992 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 17.6 m -153.77 154.61 34.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.55 1.156 . . . . 0.0 109.987 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 120.4 116.71 2.54 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.529 1.143 . . . . 0.0 111.024 -179.955 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -156.42 67.98 0.59 Allowed 'General case' 0 C--N 1.325 -0.494 0 N-CA-C 108.328 -0.99 . . . . 0.0 108.328 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.7 m-20 -92.78 24.33 3.67 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.1 . . . . 0.0 109.313 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 47.3 m 47.47 87.7 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.551 1.157 . . . . 0.0 110.0 -179.965 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 2.9 t60 -167.33 84.48 0.23 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.533 1.146 . . . . 0.0 109.586 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' MET . . . . . 0.49 ' N ' ' CD ' ' A' ' 18' ' ' PRO . 0.2 OUTLIER -69.92 -51.28 15.22 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.542 1.151 . . . . 0.0 110.994 179.988 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' PRO . . . . . 0.49 ' CD ' ' N ' ' A' ' 17' ' ' MET . 18.2 Cg_endo -75.04 86.45 1.42 Allowed 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.545 1.813 . . . . 0.0 110.995 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 2.3 t80 -87.62 65.0 8.34 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 110.995 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -71.8 -3.37 55.03 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.487 1.117 . . . . 0.0 111.02 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 25.9 t80 -63.19 -22.55 66.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 0.781 . . . . 0.0 111.025 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -90.83 33.44 0.93 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.13 . . . . 0.0 109.244 -179.952 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -90.08 -6.65 55.24 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.474 1.109 . . . . 0.0 109.289 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 14.3 mm-40 -82.54 -1.9 51.98 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.13 . . . . 0.0 110.311 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.25 -20.51 62.92 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.141 . . . . 0.0 109.281 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -72.16 -31.22 65.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.0 110.329 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.11 -30.95 68.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 109.285 -179.972 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.97 -30.91 71.25 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 110.329 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -81.03 -25.18 37.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 110.289 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 3.7 mtp180 -90.2 -28.79 18.64 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 110.333 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 2.6 mm-40 -66.89 -23.84 66.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.111 . . . . 0.0 110.287 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -59.79 -30.04 68.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 110.319 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -89.57 -13.86 36.33 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 0.0 109.312 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.26 4.78 22.26 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.456 1.098 . . . . 0.0 109.287 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 3.7 m-70 -90.56 -12.2 37.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.456 1.098 . . . . 0.0 109.596 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 24.9 p -90.07 -20.03 23.66 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 109.979 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.97 11.94 19.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 0.0 110.299 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -89.81 -60.2 2.0 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.459 1.099 . . . . 0.0 109.316 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -89.89 153.41 20.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.539 1.149 . . . . 0.0 109.304 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -88.67 -60.31 1.99 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 109.31 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . 63.5 61.65 1.01 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 109.26 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.442 ' O ' ' N ' ' A' ' 45' ' ' ALA . . . -118.17 -68.12 0.94 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.476 1.11 . . . . 0.0 109.29 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -48.44 -23.66 1.02 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 0.0 109.295 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . 0.41 ' N ' ' C ' ' A' ' 42' ' ' ALA . 0.9 OUTLIER -95.37 -31.11 4.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.146 . . . . 0.0 109.317 -179.984 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . 0.442 ' N ' ' O ' ' A' ' 42' ' ' ALA . . . -42.19 -58.55 2.1 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.134 . . . . 0.0 109.298 179.939 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -56.9 -60.82 3.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.319 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -59.03 -178.19 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.128 . . . . 0.0 109.299 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 3.0 m 62.23 84.48 0.14 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.569 1.168 . . . . 0.0 110.461 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -49.35 176.52 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.29 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . 0.496 ' O ' ' CG1' ' A' ' 51' ' ' VAL . . . -84.85 50.04 1.84 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.507 1.129 . . . . 0.0 109.302 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 51' ' ' VAL . . . . . 0.496 ' CG1' ' O ' ' A' ' 50' ' ' ALA . 10.8 p 46.21 52.2 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 109.296 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 52' ' ' GLU . . . . . 0.402 ' HG2' ' N ' ' A' ' 53' ' ' GLY . 39.5 tt0 -108.9 155.73 20.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.455 1.097 . . . . 0.0 110.283 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . 0.402 ' N ' ' HG2' ' A' ' 52' ' ' GLU . . . -59.66 -79.26 0.11 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.533 1.145 . . . . 0.0 111.007 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 23.7 m 41.97 91.04 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 0.762 . . . . 0.0 110.418 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -55.11 165.62 3.24 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.476 1.11 . . . . 0.0 111.007 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -76.11 123.12 6.78 Favored Glycine 0 CA--C 1.53 0.992 0 N-CA-C 111.017 -0.833 . . . . 0.0 111.017 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 49.7 m -142.8 166.51 24.45 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.462 0.742 . . . . 0.0 110.01 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . -94.48 -127.65 5.01 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.512 1.132 . . . . 0.0 111.046 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 60.26 172.11 0.69 Allowed Glycine 0 CA--C 1.53 1.031 0 N-CA-C 110.996 -0.841 . . . . 0.0 110.996 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 168.44 -81.05 0.1 OUTLIER Glycine 0 CA--C 1.53 1.008 0 N-CA-C 110.984 -0.847 . . . . 0.0 110.984 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 171.08 19.02 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.48 1.779 . . . . 0.0 111.002 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 62' ' ' HIS . . . . . 0.402 ' O ' ' C ' ' A' ' 63' ' ' HIS . 11.7 m-70 -117.93 174.61 6.1 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.475 1.109 . . . . 0.0 109.588 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 63' ' ' HIS . . . . . 0.402 ' C ' ' O ' ' A' ' 62' ' ' HIS . 2.7 t-80 -39.78 -62.52 0.69 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.492 1.12 . . . . 0.0 109.591 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER 60.57 172.89 0.1 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.123 . . . . 0.0 109.65 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER 63.13 146.52 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 109.593 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . 0.403 ' C ' ' OG1' ' A' ' 67' ' ' THR . 8.5 tt0 -64.33 174.18 1.75 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.452 1.095 . . . . 0.0 110.31 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 67' ' ' THR . . . . . 0.403 ' OG1' ' C ' ' A' ' 66' ' ' GLN . 14.0 m -157.33 170.39 22.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.568 1.168 . . . . 0.0 110.392 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -56.17 139.61 46.97 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.457 1.098 . . . . 0.0 110.3 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . -155.83 83.95 0.15 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.535 1.147 . . . . 0.0 110.987 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -90.58 117.6 29.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.465 0.744 . . . . 0.0 109.317 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 3.5 t80 -69.48 130.19 41.79 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.433 1.083 . . . . 0.0 110.998 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 26.9 t -86.19 116.54 24.45 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.521 1.138 . . . . 0.0 109.997 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 1.2 m -139.61 81.69 1.84 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 110.004 179.945 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 40.4 p-80 -90.28 148.91 22.59 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.128 . . . . 0.0 109.587 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 2.6 p-10 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.462 1.101 . . . . 0.0 109.291 -179.97 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.342 0 CA-C-O 120.474 0.178 . . . . 0.0 111.035 . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 1.2 tp10 -139.73 109.37 6.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 110.295 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 20.0 t -92.61 158.48 2.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.113 . . . . 0.0 109.309 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -59.58 111.05 1.27 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.534 1.146 . . . . 0.0 109.259 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER 59.63 100.75 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 111.007 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.4 t -117.71 158.2 18.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.115 . . . . 0.0 109.31 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -143.64 86.83 1.9 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.46 1.1 . . . . 0.0 109.99 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -72.83 77.49 1.14 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.488 1.118 . . . . 0.0 109.291 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -39.15 151.29 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.463 1.102 . . . . 0.0 110.283 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -161.97 138.19 7.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.115 . . . . 0.0 109.968 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 18.0 m -155.89 145.54 21.1 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.133 . . . . 0.0 110.002 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 103.49 149.86 21.2 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.504 1.127 . . . . 0.0 110.993 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 49.1 t 63.97 69.46 0.54 Allowed 'General case' 0 C--N 1.325 -0.479 0 N-CA-C 108.311 -0.996 . . . . 0.0 108.311 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.7 m-20 -92.95 24.36 3.73 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.462 1.101 . . . . 0.0 109.3 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 61.42 78.23 0.3 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.536 1.147 . . . . 0.0 110.002 179.955 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 3.1 t-160 -173.47 61.43 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.529 1.143 . . . . 0.0 109.609 -179.957 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 31.4 mtt -84.79 156.25 61.36 Favored Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.526 1.141 . . . . 0.0 110.945 -179.926 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 116.17 4.51 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.478 1.778 . . . . 0.0 111.038 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 97.1 m-85 -40.96 102.83 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.478 1.111 . . . . 0.0 111.018 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -158.71 -106.31 0.22 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.486 1.116 . . . . 0.0 111.026 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -38.22 -33.81 0.1 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.491 0.759 . . . . 0.0 110.994 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -62.17 -59.92 4.35 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.49 1.118 . . . . 0.0 109.293 -179.947 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -75.72 -5.34 45.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.529 1.143 . . . . 0.0 109.275 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -87.98 -1.65 58.12 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.472 1.108 . . . . 0.0 110.293 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.54 -19.76 62.49 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.099 . . . . 0.0 109.348 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . 0.433 ' O ' ' CG ' ' A' ' 29' ' ' GLU . 0.0 OUTLIER -74.38 -28.0 60.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.536 1.148 . . . . 0.0 110.331 179.939 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -74.14 -28.61 61.41 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.46 1.1 . . . . 0.0 109.275 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.79 -33.3 75.35 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.554 1.158 . . . . 0.0 110.335 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . 0.433 ' CG ' ' O ' ' A' ' 26' ' ' ARG . 0.8 OUTLIER -80.99 -23.66 38.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 110.261 179.995 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . 0.404 ' N ' ' HG3' ' A' ' 29' ' ' GLU . 2.0 mmt85 -90.48 -28.8 18.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 110.288 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.5 mm-40 -65.32 -27.8 68.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 110.268 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 2.0 tpt85 -59.27 -30.54 68.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 110.318 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -89.97 -13.89 35.2 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.461 1.101 . . . . 0.0 109.337 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.24 4.8 22.14 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.466 1.104 . . . . 0.0 109.336 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -90.61 -12.15 37.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.553 1.158 . . . . 0.0 109.578 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -90.08 -20.06 23.62 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.463 1.102 . . . . 0.0 109.992 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -89.96 11.95 18.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 110.341 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -64.78 -59.33 4.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.518 1.136 . . . . 0.0 109.275 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -55.22 147.46 16.51 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.452 1.095 . . . . 0.0 109.3 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . 0.483 ' O ' ' CB ' ' A' ' 41' ' ' ALA . . . -42.81 -59.49 1.94 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.46 1.1 . . . . 0.0 109.325 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . 0.483 ' CB ' ' O ' ' A' ' 40' ' ' ALA . . . 83.1 39.36 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 0.0 109.32 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.449 ' O ' ' N ' ' A' ' 45' ' ' ALA . . . -108.91 -55.36 2.41 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.53 1.144 . . . . 0.0 109.313 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -48.84 -23.37 1.06 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.425 1.078 . . . . 0.0 109.291 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . 0.46 ' CG2' ' HA ' ' A' ' 50' ' ' ALA . 0.9 OUTLIER -94.82 -31.08 4.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.526 1.141 . . . . 0.0 109.322 179.965 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . 0.449 ' N ' ' O ' ' A' ' 42' ' ' ALA . . . -40.46 -38.37 0.83 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 0.0 109.299 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -89.99 -76.08 0.43 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.472 1.108 . . . . 0.0 109.3 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.422 ' O ' ' C ' ' A' ' 48' ' ' THR . . . -77.8 111.34 13.52 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.437 1.086 . . . . 0.0 109.285 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 48' ' ' THR . . . . . 0.422 ' C ' ' O ' ' A' ' 47' ' ' ALA . 11.9 p -36.54 -85.43 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.123 . . . . 0.0 110.368 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -44.34 140.67 2.15 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.499 1.124 . . . . 0.0 109.289 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . 0.46 ' HA ' ' CG2' ' A' ' 44' ' ' VAL . . . -84.87 50.07 1.85 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.52 1.138 . . . . 0.0 109.266 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 51' ' ' VAL . . . . . 0.492 ' O ' ' CG1' ' A' ' 51' ' ' VAL . 3.5 p -127.68 52.27 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.535 1.147 . . . . 0.0 109.288 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 25.4 tt0 -43.31 145.31 0.58 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.514 1.134 . . . . 0.0 110.287 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -69.48 -86.66 0.11 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.496 1.123 . . . . 0.0 111.03 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 4.2 m 39.57 89.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.569 0.805 . . . . 0.0 110.441 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -64.4 -145.52 0.03 OUTLIER Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.493 1.121 . . . . 0.0 111.017 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -49.55 155.59 2.07 Favored Glycine 0 CA--C 1.53 1.021 0 N-CA-C 110.992 -0.843 . . . . 0.0 110.992 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 1.2 m -111.62 169.52 8.76 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.548 0.793 . . . . 0.0 110.032 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . -88.46 -167.48 43.28 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.538 1.149 . . . . 0.0 111.028 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -141.18 -178.27 17.28 Favored Glycine 0 CA--C 1.53 0.998 0 N-CA-C 110.963 -0.855 . . . . 0.0 110.963 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -127.12 75.18 0.42 Allowed Glycine 0 CA--C 1.53 0.986 0 N-CA-C 111.054 -0.819 . . . . 0.0 111.054 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 169.37 22.78 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.512 1.796 . . . . 0.0 111.011 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 62' ' ' HIS . . . . . 0.403 ' O ' ' C ' ' A' ' 63' ' ' HIS . 0.3 OUTLIER -132.06 164.28 26.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.129 . . . . 0.0 109.561 -179.989 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 63' ' ' HIS . . . . . 0.403 ' C ' ' O ' ' A' ' 62' ' ' HIS . 0.0 OUTLIER -39.82 149.29 0.06 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.466 1.104 . . . . 0.0 109.606 -179.989 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 2.0 t60 -110.9 64.19 0.61 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.536 1.147 . . . . 0.0 109.583 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER 65.32 133.8 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.582 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 3.8 pm0 -85.59 179.51 7.1 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.46 1.1 . . . . 0.0 110.295 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 67' ' ' THR . . . . . 0.504 ' CG2' ' N ' ' A' ' 68' ' ' ARG . 1.2 t -173.57 -161.16 0.13 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 110.413 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . 0.504 ' N ' ' CG2' ' A' ' 67' ' ' THR . 0.0 OUTLIER -58.8 166.17 2.02 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.469 1.105 . . . . 0.0 110.321 179.994 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . 119.86 100.2 1.83 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.512 1.133 . . . . 0.0 110.971 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -173.74 107.16 0.13 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 0.759 . . . . 0.0 109.304 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 30.8 t80 -152.99 110.86 3.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 111.002 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 8.1 t 63.44 142.79 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.542 1.151 . . . . 0.0 110.006 -179.97 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 83.2 p -165.17 143.0 6.11 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.492 1.12 . . . . 0.0 110.025 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 66.0 t60 66.2 107.26 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.11 . . . . 0.0 109.604 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 17.6 m-20 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.125 . . . . 0.0 109.266 179.969 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.316 0 CA-C-O 120.508 0.195 . . . . 0.0 111.023 . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 2.0 tm-20 -102.21 78.85 1.8 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 110.307 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 58.5 t -131.33 162.94 38.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.456 1.098 . . . . 0.0 109.315 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -87.84 132.3 34.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.111 . . . . 0.0 109.303 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -48.65 143.46 5.11 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.525 1.14 . . . . 0.0 111.027 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.2 t -95.19 157.07 3.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.54 1.15 . . . . 0.0 109.29 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 88.9 p 179.49 166.41 1.09 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.528 1.143 . . . . 0.0 109.997 -179.961 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.415 ' O ' ' O ' ' A' ' 9' ' ' GLU . . . -82.73 64.68 7.48 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.471 1.107 . . . . 0.0 109.316 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . 0.418 ' HG3' ' N ' ' A' ' 10' ' ' SER . 10.3 tp10 58.6 153.08 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.102 . . . . 0.0 110.259 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' SER . . . . . 0.418 ' N ' ' HG3' ' A' ' 9' ' ' GLU . 10.9 p 56.35 169.4 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.518 1.136 . . . . 0.0 110.044 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 88.3 p -102.87 80.47 1.88 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.427 1.079 . . . . 0.0 109.974 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 69.82 -89.96 0.31 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.508 1.13 . . . . 0.0 110.994 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 26.7 p 178.7 57.25 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 N-CA-C 108.267 -1.012 . . . . 0.0 108.267 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -101.17 24.36 9.57 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.516 1.135 . . . . 0.0 109.303 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 64.1 p 177.64 86.38 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.492 1.12 . . . . 0.0 110.016 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 12.4 t-80 -171.29 55.41 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.479 1.112 . . . . 0.0 109.643 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' MET . . . . . 0.478 ' N ' ' CD ' ' A' ' 18' ' ' PRO . 1.5 ttt -74.46 -51.7 4.18 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 111.035 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' PRO . . . . . 0.478 ' CD ' ' N ' ' A' ' 17' ' ' MET . 18.3 Cg_endo -75.01 170.3 20.73 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.459 1.768 . . . . 0.0 111.001 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 20.0 m-85 -56.72 159.51 3.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 0.0 111.03 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -158.74 -106.23 0.22 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.491 1.12 . . . . 0.0 110.987 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 87.8 m-85 -84.39 45.73 1.15 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 0.766 . . . . 0.0 111.008 -179.963 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -89.06 -71.28 0.61 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 0.0 109.318 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -89.98 15.98 9.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 109.314 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 1.5 tp-100 -83.97 -1.9 55.55 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.108 . . . . 0.0 110.28 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.65 -20.5 61.0 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.128 . . . . 0.0 109.31 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.25 -31.16 65.55 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 0.0 110.285 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.13 -30.98 68.3 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 109.241 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 4.2 ttt180 -61.92 -31.0 71.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.551 1.157 . . . . 0.0 110.29 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 14.2 mt-10 -80.98 -25.2 37.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 110.292 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 2.9 mtt-85 -90.19 -28.79 18.65 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 110.263 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.5 mt-10 -57.49 -26.76 61.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 110.294 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 2.0 tpt180 -59.41 -30.15 68.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.14 . . . . 0.0 110.353 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -90.0 -13.86 35.17 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.112 . . . . 0.0 109.316 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.21 4.72 22.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.296 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.9 OUTLIER -90.47 -12.22 37.99 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 0.0 109.602 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 53.8 m -90.0 -20.08 23.69 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.545 1.153 . . . . 0.0 109.983 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.96 11.93 19.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 0.0 110.324 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -64.05 -61.08 2.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 1.12 . . . . 0.0 109.282 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -81.55 67.14 7.39 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 109.358 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -87.65 -61.92 1.61 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.499 1.125 . . . . 0.0 109.307 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . 69.2 59.78 0.33 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 109.309 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.451 ' O ' ' N ' ' A' ' 45' ' ' ALA . . . -103.19 -77.42 0.56 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.147 . . . . 0.0 109.243 -179.955 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -50.06 -22.48 1.64 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.531 1.144 . . . . 0.0 109.326 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -92.23 -30.99 4.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.473 1.108 . . . . 0.0 109.303 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . 0.451 ' N ' ' O ' ' A' ' 42' ' ' ALA . . . -46.96 -61.95 1.63 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.331 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -56.27 -56.95 14.71 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.553 1.158 . . . . 0.0 109.264 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -61.47 -170.98 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.463 1.102 . . . . 0.0 109.288 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 16.5 m 61.31 82.95 0.16 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 110.401 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -47.99 135.3 12.79 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 109.277 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -84.81 50.03 1.84 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.546 1.154 . . . . 0.0 109.293 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 61.1 t -151.8 64.08 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.535 1.147 . . . . 0.0 109.299 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 2.5 tt0 -54.43 168.47 0.25 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.493 1.121 . . . . 0.0 110.281 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -156.72 76.9 0.2 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.516 1.135 . . . . 0.0 111.0 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 14.5 p -95.74 177.14 5.88 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 0.761 . . . . 0.0 110.377 -179.949 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -129.6 120.52 3.18 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.512 1.133 . . . . 0.0 111.012 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -117.9 -162.34 12.35 Favored Glycine 0 CA--C 1.53 1.025 0 N-CA-C 110.978 -0.849 . . . . 0.0 110.978 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -55.11 151.24 9.47 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 0.768 . . . . 0.0 109.982 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . -130.71 -163.52 11.02 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.506 1.129 . . . . 0.0 111.014 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -64.49 163.23 36.04 Favored Glycine 0 CA--C 1.529 0.953 0 N-CA-C 111.036 -0.826 . . . . 0.0 111.036 179.928 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -126.37 -150.53 7.62 Favored Glycine 0 CA--C 1.53 0.991 0 N-CA-C 111.004 -0.838 . . . . 0.0 111.004 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 177.92 7.95 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.488 1.783 . . . . 0.0 111.017 179.956 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 62' ' ' HIS . . . . . 0.401 ' O ' ' C ' ' A' ' 63' ' ' HIS . 0.8 OUTLIER -132.24 138.94 48.11 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 109.617 179.991 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 63' ' ' HIS . . . . . 0.401 ' C ' ' O ' ' A' ' 62' ' ' HIS . 0.0 OUTLIER -39.83 151.73 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.444 1.09 . . . . 0.0 109.563 -179.975 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . 0.572 ' O ' ' CD2' ' A' ' 65' ' ' HIS . 19.1 t-160 -163.54 128.4 2.95 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.14 . . . . 0.0 109.599 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . 0.572 ' CD2' ' O ' ' A' ' 64' ' ' HIS . 3.8 m-70 161.36 165.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 0.0 109.611 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 7.3 tt0 -147.35 174.44 11.66 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.104 . . . . 0.0 110.28 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 3.7 m -57.46 161.76 3.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 110.409 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -60.43 168.81 1.94 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 0.0 110.272 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . -57.91 -96.0 0.01 OUTLIER Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.515 1.134 . . . . 0.0 111.003 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -142.17 145.35 34.08 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.421 0.718 . . . . 0.0 109.288 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -127.2 105.51 8.61 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 0.0 110.973 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -159.17 151.38 21.15 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.48 1.112 . . . . 0.0 109.957 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER 63.92 142.91 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.462 1.102 . . . . 0.0 109.995 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 2.6 t-160 64.31 130.2 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.558 1.161 . . . . 0.0 109.593 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 25.8 t0 . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.467 1.104 . . . . 0.0 109.309 -179.993 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' MET . . . . . 0.44 ' O ' ' N ' ' A' ' 3' ' ' VAL . 1.3 mpp? . . . . . 0 N--CA 1.453 -0.292 0 CA-C-O 120.521 0.2 . . . . 0.0 110.993 . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . 0.496 ' O ' ' CG1' ' A' ' 3' ' ' VAL . 0.1 OUTLIER -68.22 65.95 0.11 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 110.31 -179.991 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . 0.496 ' CG1' ' O ' ' A' ' 2' ' ' GLU . 6.2 p 50.47 179.55 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 0.0 109.265 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -62.98 160.08 15.68 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.546 1.154 . . . . 0.0 109.303 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -58.05 163.67 2.69 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 111.009 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.4 t -86.26 158.44 3.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 0.0 109.335 179.959 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 11.8 m -61.41 136.77 58.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.53 1.144 . . . . 0.0 109.969 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -81.33 97.49 7.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 109.334 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -59.61 163.5 4.2 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.479 1.112 . . . . 0.0 110.255 -179.925 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 88.3 p -96.94 113.82 25.38 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.546 1.154 . . . . 0.0 110.009 -180.0 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 67.05 153.52 0.08 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 0.0 109.953 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 108.18 113.44 3.69 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.499 1.125 . . . . 0.0 110.992 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 1.2 m 46.52 53.9 9.31 Favored 'General case' 0 C--N 1.325 -0.464 0 N-CA-C 108.318 -0.993 . . . . 0.0 108.318 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -104.61 24.41 11.77 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.538 1.148 . . . . 0.0 109.311 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 21.0 m -125.94 66.68 1.19 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 110.0 179.96 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 9.9 t-160 51.61 81.22 0.08 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 109.573 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 2.3 ptt? -89.6 153.55 48.0 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.548 1.155 . . . . 0.0 111.004 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 78.74 2.82 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.549 1.815 . . . . 0.0 111.032 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 5.1 t80 -89.18 88.77 7.66 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.146 . . . . 0.0 111.046 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -158.79 -106.33 0.22 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.458 1.099 . . . . 0.0 110.993 -179.972 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 35.8 p90 -57.57 -16.01 8.93 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 0.768 . . . . 0.0 111.029 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -70.83 -40.48 72.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.551 1.157 . . . . 0.0 109.321 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -90.0 9.99 25.83 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.45 1.093 . . . . 0.0 109.268 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 54.8 mm-40 -90.07 -1.94 58.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.474 1.108 . . . . 0.0 110.28 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.65 -20.42 60.79 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.534 1.146 . . . . 0.0 109.314 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.19 -31.32 65.78 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.487 1.117 . . . . 0.0 110.328 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.401 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -69.94 -31.04 68.59 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 109.27 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.9 -30.92 71.21 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 110.283 -179.958 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -80.94 -25.25 37.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 110.265 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -90.17 -28.81 18.66 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.452 1.095 . . . . 0.0 110.286 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.401 ' N ' ' O ' ' A' ' 27' ' ' ALA . 3.5 tm-20 -65.17 -24.56 67.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 110.335 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.9 tmt_? -59.58 -29.8 68.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.532 1.145 . . . . 0.0 110.289 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.93 -13.85 35.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.513 1.133 . . . . 0.0 109.31 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.21 4.81 22.0 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.538 1.149 . . . . 0.0 109.338 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 79.5 t60 -90.57 -12.22 37.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.111 . . . . 0.0 109.609 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -90.01 -20.02 23.75 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.48 1.112 . . . . 0.0 110.049 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -89.91 11.95 18.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.14 . . . . 0.0 110.289 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -70.78 -61.3 1.82 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 0.0 109.285 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -53.47 -58.36 7.41 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.111 . . . . 0.0 109.32 -179.962 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -44.12 -64.63 0.64 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 0.0 109.257 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . 63.33 50.26 2.99 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.144 . . . . 0.0 109.337 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.442 ' O ' ' N ' ' A' ' 45' ' ' ALA . . . -77.26 -62.32 1.69 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 0.0 109.311 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -47.82 -24.17 0.92 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 109.292 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . 0.42 ' N ' ' C ' ' A' ' 42' ' ' ALA . 0.9 OUTLIER -96.41 -31.16 3.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.464 1.102 . . . . 0.0 109.308 179.995 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . 0.442 ' N ' ' O ' ' A' ' 42' ' ' ALA . . . -50.62 -41.44 54.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.533 1.145 . . . . 0.0 109.297 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -73.66 -37.26 65.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 109.278 -179.95 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -71.59 -166.28 0.19 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.529 1.143 . . . . 0.0 109.31 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 7.3 t 40.12 45.31 1.66 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.47 1.106 . . . . 0.0 110.412 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -44.47 157.73 0.06 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.465 1.103 . . . . 0.0 109.278 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . 0.492 ' O ' ' CG1' ' A' ' 51' ' ' VAL . . . -84.86 50.08 1.85 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.539 1.149 . . . . 0.0 109.278 -179.944 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 51' ' ' VAL . . . . . 0.492 ' CG1' ' O ' ' A' ' 50' ' ' ALA . 10.9 p 46.24 52.14 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.456 1.098 . . . . 0.0 109.292 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 5.6 tt0 -77.13 165.24 24.84 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 0.0 110.327 179.945 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -143.59 68.71 0.43 Allowed Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.449 1.093 . . . . 0.0 111.015 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 23.4 m -151.81 99.12 2.54 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.502 0.766 . . . . 0.0 110.398 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -139.28 -59.01 0.04 OUTLIER Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.536 1.147 . . . . 0.0 111.032 179.95 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -56.27 -99.01 0.01 OUTLIER Glycine 0 CA--C 1.53 0.978 0 N-CA-C 110.98 -0.848 . . . . 0.0 110.98 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -123.62 158.52 31.3 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 0.751 . . . . 0.0 110.024 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . 145.1 78.32 0.03 OUTLIER Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.496 1.122 . . . . 0.0 111.002 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -119.36 -100.42 1.9 Allowed Glycine 0 CA--C 1.53 0.978 0 N-CA-C 111.024 -0.83 . . . . 0.0 111.024 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 163.88 -168.43 38.4 Favored Glycine 0 CA--C 1.53 0.974 0 N-CA-C 111.0 -0.84 . . . . 0.0 111.0 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 177.87 8.0 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.433 1.754 . . . . 0.0 111.033 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 62' ' ' HIS . . . . . . . . . . . . . 4.1 t-160 -112.76 -65.09 1.22 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.636 179.947 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 2.3 t60 -169.26 154.23 5.77 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.526 1.141 . . . . 0.0 109.607 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 1.6 m-70 -93.78 -66.36 0.93 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 109.579 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 1.0 OUTLIER 71.19 144.2 0.06 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.553 1.158 . . . . 0.0 109.62 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -108.16 -161.84 0.79 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.436 1.085 . . . . 0.0 110.317 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 24.0 m -159.51 171.52 19.54 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.513 1.133 . . . . 0.0 110.423 179.956 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 9.4 mmt180 -48.27 157.14 0.34 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.447 1.092 . . . . 0.0 110.331 179.936 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . 173.95 105.87 0.19 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.514 1.134 . . . . 0.0 110.982 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -165.66 100.0 0.69 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.498 0.764 . . . . 0.0 109.291 -180.0 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 5.2 m-85 -72.65 137.24 45.93 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.565 1.166 . . . . 0.0 111.002 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 83.5 p -139.89 136.24 33.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 110.005 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 2.2 t -171.33 142.1 1.66 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 109.981 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 0.9 OUTLIER 67.04 109.95 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.576 1.173 . . . . 0.0 109.61 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 1.2 t70 . . . . . 0 C--N 1.324 -0.525 0 O-C-N 124.515 1.134 . . . . 0.0 109.287 179.969 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.488 0.185 . . . . 0.0 110.989 . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -49.25 161.44 0.17 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.534 1.146 . . . . 0.0 110.363 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 60.3 t -42.94 161.24 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.507 1.13 . . . . 0.0 109.294 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -85.8 115.47 23.47 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.513 1.133 . . . . 0.0 109.314 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 6.6 ttt -131.73 85.48 2.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.111 . . . . 0.0 111.007 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.7 t -125.56 167.1 20.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.51 1.131 . . . . 0.0 109.279 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 56.9 p -66.61 94.46 0.29 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.511 1.132 . . . . 0.0 109.991 179.952 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -69.43 82.36 0.39 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.554 1.159 . . . . 0.0 109.308 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -51.42 170.64 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.441 1.088 . . . . 0.0 110.302 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 85.7 p -112.86 80.09 1.31 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.101 . . . . 0.0 110.01 -179.963 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 55.25 171.26 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 110.012 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -50.49 -50.14 36.85 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.502 1.127 . . . . 0.0 111.016 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 41.8 t 52.32 68.06 0.88 Allowed 'General case' 0 C--N 1.325 -0.492 0 N-CA-C 108.296 -1.002 . . . . 0.0 108.296 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.6 m-20 -93.24 24.27 3.94 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.46 1.1 . . . . 0.0 109.316 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 55.9 90.85 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.136 . . . . 0.0 110.036 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' HIS . . . . . 0.432 ' O ' ' CG ' ' A' ' 16' ' ' HIS . 0.3 OUTLIER -91.28 43.36 1.14 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.547 1.155 . . . . 0.0 109.584 -179.938 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' MET . . . . . 0.41 ' C ' ' O ' ' A' ' 16' ' ' HIS . 63.9 mtm -36.93 97.85 0.14 Allowed Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.481 1.113 . . . . 0.0 110.983 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' PRO . . . . . 0.442 ' O ' ' N ' ' A' ' 20' ' ' GLY . 18.3 Cg_endo -75.03 129.81 12.66 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.474 1.776 . . . . 0.0 110.963 -179.967 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' TYR . . . . . 0.585 ' CD2' ' O ' ' A' ' 19' ' ' TYR . 43.7 t80 -61.3 80.24 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 0.0 111.038 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . 0.442 ' N ' ' O ' ' A' ' 18' ' ' PRO . . . -158.31 -106.42 0.23 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.485 1.116 . . . . 0.0 111.001 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' TYR . . . . . 0.434 ' CD1' ' C ' ' A' ' 21' ' ' TYR . 8.8 p90 -57.03 -16.43 7.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.546 0.792 . . . . 0.0 111.009 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -64.23 -35.03 79.47 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.322 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -89.03 13.98 11.7 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.125 . . . . 0.0 109.259 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -90.01 -1.79 58.02 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.582 1.176 . . . . 0.0 110.306 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.82 -20.55 61.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 109.284 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.09 -31.32 65.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.554 1.159 . . . . 0.0 110.315 179.962 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.413 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -69.91 -31.04 68.61 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.112 . . . . 0.0 109.314 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.89 -30.93 71.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.461 1.101 . . . . 0.0 110.294 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 2.5 tt0 -81.0 -25.19 37.43 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.489 1.118 . . . . 0.0 110.291 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.19 -28.83 18.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.471 1.107 . . . . 0.0 110.326 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.413 ' N ' ' O ' ' A' ' 27' ' ' ALA . 59.0 tt0 -66.84 -23.1 65.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.546 1.154 . . . . 0.0 110.33 179.947 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -59.46 -29.31 67.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.146 . . . . 0.0 110.313 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -89.75 -13.75 36.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.562 1.164 . . . . 0.0 109.287 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.22 4.72 22.4 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.558 1.161 . . . . 0.0 109.307 179.926 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -90.51 -12.23 37.83 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.488 1.117 . . . . 0.0 109.609 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -90.0 -19.99 23.79 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.575 1.172 . . . . 0.0 110.001 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -90.02 11.93 19.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.134 . . . . 0.0 110.289 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -78.74 -50.18 11.81 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.521 1.138 . . . . 0.0 109.299 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -68.49 -51.95 37.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.287 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -41.4 -62.33 0.88 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.11 . . . . 0.0 109.265 -179.959 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . 63.3 61.24 1.08 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 109.299 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.453 ' O ' ' N ' ' A' ' 45' ' ' ALA . . . -100.61 -59.43 1.7 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.52 1.138 . . . . 0.0 109.301 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -48.93 -23.29 1.06 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 0.0 109.307 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . 0.448 ' O ' ' N ' ' A' ' 47' ' ' ALA . 0.9 OUTLIER -94.63 -31.07 4.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 109.262 -179.967 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . 0.453 ' N ' ' O ' ' A' ' 42' ' ' ALA . . . -46.12 -32.31 2.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.53 1.144 . . . . 0.0 109.27 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -87.5 -33.17 19.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.44 1.088 . . . . 0.0 109.342 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 44' ' ' VAL . . . -90.18 18.04 6.39 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.467 1.104 . . . . 0.0 109.323 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 48' ' ' THR . . . . . 0.445 ' N ' ' O ' ' A' ' 44' ' ' VAL . 1.0 OUTLIER -36.5 108.13 0.07 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.45 1.094 . . . . 0.0 110.396 -179.992 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -48.64 122.15 5.28 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.515 1.135 . . . . 0.0 109.314 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -84.89 50.02 1.84 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.546 1.154 . . . . 0.0 109.318 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 46.1 t -140.0 54.26 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.503 1.127 . . . . 0.0 109.315 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 16.7 tt0 -109.37 150.6 27.8 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.533 1.146 . . . . 0.0 110.297 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 78.4 90.57 0.36 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.516 1.135 . . . . 0.0 110.985 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 13.7 t -41.86 118.78 1.17 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.492 0.76 . . . . 0.0 110.397 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -52.37 135.81 36.33 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.532 1.145 . . . . 0.0 111.008 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -127.47 166.24 20.26 Favored Glycine 0 CA--C 1.53 1.026 0 N-CA-C 110.986 -0.845 . . . . 0.0 110.986 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 66.0 p -108.94 119.87 40.85 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 0.762 . . . . 0.0 109.977 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . -119.73 -164.9 12.8 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.465 1.103 . . . . 0.0 110.965 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 135.21 91.53 0.36 Allowed Glycine 0 CA--C 1.53 1.008 0 N-CA-C 111.003 -0.839 . . . . 0.0 111.003 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -129.13 97.07 0.41 Allowed Glycine 0 CA--C 1.53 1.025 0 N-CA-C 110.988 -0.845 . . . . 0.0 110.988 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 157.54 42.92 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.513 1.797 . . . . 0.0 111.02 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 62' ' ' HIS . . . . . . . . . . . . . 4.5 t-160 -166.03 167.78 16.17 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.476 1.11 . . . . 0.0 109.543 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 63' ' ' HIS . . . . . 0.464 ' O ' ' CG ' ' A' ' 63' ' ' HIS . 3.3 t-80 49.36 81.73 0.05 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 109.613 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -93.7 -62.63 1.32 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.618 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 2.4 t-80 64.1 112.95 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 0.0 109.554 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -128.33 177.74 6.74 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.525 1.141 . . . . 0.0 110.314 179.937 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 32.3 m -60.06 172.52 0.77 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.549 1.156 . . . . 0.0 110.414 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -41.74 158.93 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.146 . . . . 0.0 110.315 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . -104.07 -59.78 0.69 Allowed Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.578 1.174 . . . . 0.0 110.962 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -172.69 104.45 0.15 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.537 0.787 . . . . 0.0 109.311 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -128.23 126.91 41.86 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.495 1.122 . . . . 0.0 110.956 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 90.7 p -145.46 162.53 37.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 0.0 110.005 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -156.56 159.72 38.8 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 1.113 . . . . 0.0 109.986 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 55.3 t-80 -160.08 72.41 0.5 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 109.596 179.958 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 36.2 m-20 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.564 1.165 . . . . 0.0 109.28 179.988 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.28 0 CA-C-O 120.495 0.188 . . . . 0.0 110.97 . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 2.8 tp10 -84.61 77.27 10.07 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.533 1.146 . . . . 0.0 110.297 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 24.6 t -74.78 159.32 5.57 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.504 1.127 . . . . 0.0 109.311 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -61.43 123.54 18.11 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 0.0 109.289 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -60.94 153.03 26.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.538 1.149 . . . . 0.0 111.0 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 12.1 t -54.59 165.48 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 109.291 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 17.3 t 63.5 157.88 0.07 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.464 1.102 . . . . 0.0 110.037 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -83.96 61.39 6.4 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.525 1.141 . . . . 0.0 109.304 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 5.8 tt0 -65.54 154.92 37.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.134 . . . . 0.0 110.302 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -178.13 150.71 0.61 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.557 1.161 . . . . 0.0 109.989 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 73.1 m -97.86 114.56 26.65 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.121 . . . . 0.0 109.978 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -99.09 72.26 0.53 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.502 1.126 . . . . 0.0 110.964 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 85.3 m 64.59 87.29 0.12 Allowed 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 108.283 -1.006 . . . . 0.0 108.283 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -93.57 24.33 4.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.518 1.136 . . . . 0.0 109.28 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 87.7 p 49.34 88.22 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.535 1.147 . . . . 0.0 109.969 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 1.2 p-80 -101.25 49.01 0.88 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.514 1.134 . . . . 0.0 109.626 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' MET . . . . . 0.491 ' N ' ' CD ' ' A' ' 18' ' ' PRO . 0.0 OUTLIER -73.14 -51.39 6.03 Favored Pre-proline 0 C--N 1.326 -0.45 0 O-C-N 124.496 1.123 . . . . 0.0 110.998 179.986 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' PRO . . . . . 0.491 ' CD ' ' N ' ' A' ' 17' ' ' MET . 18.4 Cg_endo -74.97 82.56 1.97 Allowed 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.467 1.772 . . . . 0.0 111.018 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 7.8 m-85 -74.4 65.0 1.19 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 111.033 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -70.99 -4.1 54.12 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.509 1.131 . . . . 0.0 110.994 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 7.9 m-85 -62.45 -24.89 67.69 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 0.758 . . . . 0.0 110.977 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -64.12 -37.5 87.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 109.344 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -78.88 -5.76 54.4 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.138 . . . . 0.0 109.247 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 4.7 mm-40 -89.94 -1.83 58.05 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.14 . . . . 0.0 110.278 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.97 -20.68 62.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.472 1.107 . . . . 0.0 109.297 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.0 -31.28 66.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 110.327 179.942 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -69.98 -30.97 68.45 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.143 . . . . 0.0 109.305 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 2.8 ttp180 -61.87 -30.97 71.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 110.314 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -80.94 -25.17 37.63 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.108 . . . . 0.0 110.295 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 3.3 mtt180 -90.2 -28.89 18.58 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.472 1.108 . . . . 0.0 110.276 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -65.89 -19.07 65.75 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.517 1.136 . . . . 0.0 110.315 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.05 -27.94 67.36 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.467 1.105 . . . . 0.0 110.278 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.92 -13.8 35.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.254 -179.953 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.2 4.66 22.58 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 0.0 109.336 179.956 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -90.48 -12.17 38.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 109.607 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 60.4 p -90.03 -20.03 23.71 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 0.0 110.012 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -89.94 11.91 19.05 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 0.0 110.309 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -54.94 -56.77 15.94 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.115 . . . . 0.0 109.307 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -70.13 164.47 24.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.556 1.16 . . . . 0.0 109.284 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -57.3 -60.65 3.31 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.539 1.15 . . . . 0.0 109.315 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . 77.26 -70.71 0.12 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 109.284 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.452 ' O ' ' N ' ' A' ' 45' ' ' ALA . . . -50.53 -53.22 31.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 109.273 -179.944 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -47.39 -24.39 0.79 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 0.0 109.297 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -97.06 -31.29 3.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 109.3 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . 0.452 ' N ' ' O ' ' A' ' 42' ' ' ALA . . . -43.04 -60.56 1.59 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 109.269 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -63.89 -52.4 60.12 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.537 1.148 . . . . 0.0 109.343 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -55.54 -171.29 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.51 1.131 . . . . 0.0 109.306 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 70.1 p 38.99 61.42 1.26 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.117 . . . . 0.0 110.409 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -43.53 162.35 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.58 1.175 . . . . 0.0 109.272 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . 0.451 ' O ' ' C ' ' A' ' 51' ' ' VAL . . . -84.86 50.1 1.86 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.527 1.142 . . . . 0.0 109.273 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 51' ' ' VAL . . . . . 0.529 ' O ' ' CG1' ' A' ' 51' ' ' VAL . 1.1 p 35.91 44.29 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.553 1.158 . . . . 0.0 109.252 179.956 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 2.9 tt0 -126.81 154.1 44.75 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.51 1.131 . . . . 0.0 110.314 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 100.04 92.19 2.08 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.511 1.132 . . . . 0.0 110.98 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 9.2 t -76.08 131.3 39.38 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.472 0.748 . . . . 0.0 110.382 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -101.82 -174.87 28.09 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.545 1.153 . . . . 0.0 111.008 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 108.51 92.6 2.24 Favored Glycine 0 CA--C 1.531 1.043 0 N-CA-C 110.987 -0.845 . . . . 0.0 110.987 179.93 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 19.3 t -65.29 112.83 3.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 0.771 . . . . 0.0 109.991 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . -100.36 151.19 19.03 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.454 1.096 . . . . 0.0 111.011 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 138.35 161.01 8.65 Favored Glycine 0 CA--C 1.53 1.007 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -147.04 162.03 28.53 Favored Glycine 0 CA--C 1.53 1.023 0 N-CA-C 110.964 -0.854 . . . . 0.0 110.964 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 146.18 32.29 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.481 1.78 . . . . 0.0 111.006 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 62' ' ' HIS . . . . . 0.567 ' CD2' ' O ' ' A' ' 62' ' ' HIS . 0.7 OUTLIER -137.61 81.89 1.89 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 109.561 -179.932 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 63' ' ' HIS . . . . . 0.405 ' C ' ' O ' ' A' ' 62' ' ' HIS . 7.4 t-160 -39.83 147.98 0.08 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.507 1.13 . . . . 0.0 109.61 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . 0.405 ' O ' ' CG ' ' A' ' 65' ' ' HIS . 14.2 p-80 -81.42 -58.52 3.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 109.583 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . 0.421 ' CD2' ' O ' ' A' ' 65' ' ' HIS . 39.2 p-80 45.35 88.91 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.533 1.146 . . . . 0.0 109.588 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 1.9 tt0 -91.64 177.44 6.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 110.267 -179.963 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -65.69 143.07 57.79 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.553 1.158 . . . . 0.0 110.361 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -177.64 103.27 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.118 . . . . 0.0 110.305 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . -173.74 65.47 0.11 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.484 1.115 . . . . 0.0 111.029 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -80.02 113.26 18.06 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.536 0.786 . . . . 0.0 109.319 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 27.2 p90 -88.71 149.15 23.62 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.449 1.093 . . . . 0.0 110.951 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 8.7 t -80.06 -61.42 1.99 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.497 1.123 . . . . 0.0 109.972 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 6.0 t 62.43 146.76 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.538 1.149 . . . . 0.0 109.974 179.956 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -147.49 79.11 1.48 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.14 . . . . 0.0 109.562 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 28.7 t0 . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.535 1.147 . . . . 0.0 109.265 179.972 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 CA-C-O 120.517 0.198 . . . . 0.0 110.985 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 3.9 mt-10 -76.81 167.6 21.54 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 110.29 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 3.8 p -71.88 -178.03 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.458 1.099 . . . . 0.0 109.314 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -68.48 161.9 26.74 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.528 1.142 . . . . 0.0 109.322 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 3.3 mmt -93.33 99.85 12.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 111.024 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 36.5 t -74.49 168.19 2.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.49 1.119 . . . . 0.0 109.351 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 66.7 m 64.54 91.37 0.08 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.546 1.154 . . . . 0.0 110.008 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.54 100.83 0.2 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.553 1.158 . . . . 0.0 109.335 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -42.87 144.82 0.53 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 110.312 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -133.81 142.38 47.84 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.12 . . . . 0.0 110.014 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -123.21 106.37 10.68 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.476 1.11 . . . . 0.0 110.002 -179.953 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 119.8 111.55 2.35 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.477 1.111 . . . . 0.0 110.978 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -157.93 83.13 0.87 Allowed 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 108.283 -1.006 . . . . 0.0 108.283 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.7 m-20 -97.96 24.3 7.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.534 1.146 . . . . 0.0 109.298 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 92.3 p -143.96 80.71 1.66 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 110.028 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 5.1 t-80 63.66 90.62 0.08 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 109.642 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 1.9 mtm -40.96 157.52 0.19 Allowed Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.132 . . . . 0.0 110.991 -179.943 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 174.7 12.33 Favored 'Trans proline' 0 C--N 1.361 1.2 0 O-C-N 124.467 1.772 . . . . 0.0 110.989 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 64.1 m-85 -67.16 158.85 30.25 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 111.009 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -158.72 -106.37 0.22 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.508 1.13 . . . . 0.0 110.959 -179.96 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 1.8 t80 -45.97 -35.23 4.54 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 0.762 . . . . 0.0 111.046 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -66.53 -42.36 87.35 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.456 1.098 . . . . 0.0 109.281 179.963 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -75.44 -5.31 44.35 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 109.318 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 1.4 mm-40 -88.41 -1.86 58.27 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 110.278 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.66 -20.52 61.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.318 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.22 -31.15 65.59 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 110.304 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.11 -30.98 68.31 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.128 . . . . 0.0 109.285 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 7.8 ttm180 -61.91 -30.97 71.25 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.564 1.165 . . . . 0.0 110.33 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 28.8 tt0 -80.98 -25.18 37.49 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.518 1.136 . . . . 0.0 110.312 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.22 -28.78 18.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.132 . . . . 0.0 110.284 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 3.2 mt-10 -69.19 -26.83 65.03 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 110.322 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.41 -30.19 68.28 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.503 1.127 . . . . 0.0 110.341 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -90.0 -13.79 35.33 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.526 1.141 . . . . 0.0 109.324 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.21 4.69 22.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.456 1.098 . . . . 0.0 109.284 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 12.4 t60 -90.49 -12.19 38.01 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 109.612 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -90.1 -19.97 23.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.539 1.149 . . . . 0.0 109.98 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.97 11.93 19.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.154 . . . . 0.0 110.296 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -60.21 -62.22 2.03 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.469 1.106 . . . . 0.0 109.295 -179.96 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.99 98.09 0.09 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 109.312 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . 0.459 ' O ' ' N ' ' A' ' 42' ' ' ALA . . . -76.99 -68.18 0.63 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.53 1.144 . . . . 0.0 109.278 -179.955 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . 0.419 ' C ' ' O ' ' A' ' 40' ' ' ALA . . . -38.9 97.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.117 . . . . 0.0 109.335 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.459 ' N ' ' O ' ' A' ' 40' ' ' ALA . . . -98.53 -75.22 0.56 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 1.155 . . . . 0.0 109.306 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -54.29 -19.52 5.49 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.553 1.158 . . . . 0.0 109.277 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . 0.438 ' CG2' ' HA ' ' A' ' 49' ' ' ALA . 0.9 OUTLIER -90.1 -30.33 5.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.313 179.987 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -40.31 -38.95 0.87 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 0.0 109.26 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -90.0 -71.42 0.61 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.13 . . . . 0.0 109.266 -179.947 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.422 ' O ' ' C ' ' A' ' 48' ' ' THR . . . -79.3 112.59 16.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.531 1.144 . . . . 0.0 109.307 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 48' ' ' THR . . . . . 0.422 ' C ' ' O ' ' A' ' 47' ' ' ALA . 10.3 t -36.61 154.07 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 110.412 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . 0.438 ' HA ' ' CG2' ' A' ' 44' ' ' VAL . . . -45.06 140.47 2.72 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.452 1.095 . . . . 0.0 109.308 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -84.86 50.0 1.84 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.445 1.091 . . . . 0.0 109.297 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 59.4 t -149.08 63.11 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.502 1.126 . . . . 0.0 109.309 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 15.3 tt0 -85.44 159.35 19.98 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.516 1.135 . . . . 0.0 110.348 179.941 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -116.73 -91.29 1.61 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.505 1.128 . . . . 0.0 110.988 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 8.9 t -117.48 144.25 45.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.447 0.734 . . . . 0.0 110.395 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -108.06 -68.77 0.65 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.46 1.1 . . . . 0.0 111.023 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 159.04 152.64 6.52 Favored Glycine 0 CA--C 1.529 0.963 0 N-CA-C 111.021 -0.832 . . . . 0.0 111.021 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 28.1 p -67.37 153.02 44.66 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 0.767 . . . . 0.0 109.97 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . -98.89 -115.14 3.56 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.516 1.135 . . . . 0.0 110.985 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -172.97 172.42 45.09 Favored Glycine 0 CA--C 1.529 0.961 0 N-CA-C 111.037 -0.825 . . . . 0.0 111.037 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -160.3 -178.53 34.37 Favored Glycine 0 CA--C 1.53 1.016 0 N-CA-C 110.958 -0.857 . . . . 0.0 110.958 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.98 138.21 22.78 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.501 1.79 . . . . 0.0 111.001 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 62' ' ' HIS . . . . . . . . . . . . . 92.2 m-70 -70.96 -62.59 1.34 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 0.0 109.61 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 8.3 t-80 50.04 93.64 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 109.605 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . 0.521 ' O ' ' CB ' ' A' ' 65' ' ' HIS . 61.4 m80 -95.37 -54.67 3.32 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.529 1.143 . . . . 0.0 109.626 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . 0.521 ' CB ' ' O ' ' A' ' 64' ' ' HIS . 1.6 m-70 161.35 139.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 109.602 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . 0.412 ' HG3' ' N ' ' A' ' 67' ' ' THR . 40.2 tp60 -74.08 164.03 27.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.579 1.174 . . . . 0.0 110.297 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 67' ' ' THR . . . . . 0.435 ' OG1' ' N ' ' A' ' 68' ' ' ARG . 1.0 OUTLIER -62.7 174.04 1.14 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.11 . . . . 0.0 110.434 179.953 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . 0.435 ' N ' ' OG1' ' A' ' 67' ' ' THR . 0.0 OUTLIER 179.66 134.8 0.1 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.505 1.128 . . . . 0.0 110.294 179.946 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . -170.07 96.2 0.11 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.474 1.109 . . . . 0.0 111.027 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -53.47 113.19 1.07 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.49 0.759 . . . . 0.0 109.285 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -104.5 145.03 30.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.542 1.151 . . . . 0.0 110.967 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 70.06 -60.87 0.47 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.554 1.159 . . . . 0.0 109.971 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 89.9 p -40.35 134.38 1.67 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 110.019 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 2.8 m170 -144.29 142.08 30.2 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.437 1.086 . . . . 0.0 109.599 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 109.268 179.976 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.2 tpp . . . . . 0 N--CA 1.453 -0.281 0 CA-C-O 120.524 0.202 . . . . 0.0 110.97 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -90.29 112.52 24.11 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.437 1.086 . . . . 0.0 110.306 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 3.4 t -96.88 152.47 3.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 109.274 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -84.79 164.91 18.2 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 109.33 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -95.06 93.39 7.34 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.566 1.166 . . . . 0.0 110.95 -179.96 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 25.8 t -77.78 166.53 2.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.116 . . . . 0.0 109.264 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 1.2 t -99.87 154.34 18.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 110.042 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -87.25 93.0 9.26 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.49 1.119 . . . . 0.0 109.258 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -63.54 170.72 2.98 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.521 1.138 . . . . 0.0 110.313 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -117.2 116.95 28.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 110.016 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 58.21 101.38 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 110.007 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -166.69 -129.0 1.02 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.523 1.139 . . . . 0.0 111.009 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -153.09 63.86 0.77 Allowed 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 108.264 -1.013 . . . . 0.0 108.264 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -96.11 24.3 5.74 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.137 . . . . 0.0 109.311 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 56.4 m 65.07 93.48 0.06 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.493 1.121 . . . . 0.0 110.019 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 22.8 t-80 58.98 84.96 0.1 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.544 1.153 . . . . 0.0 109.653 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 8.9 ptt? -39.91 154.76 0.18 Allowed Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.111 . . . . 0.0 110.961 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 161.33 38.98 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.492 1.785 . . . . 0.0 111.029 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' TYR . . . . . 0.506 ' O ' ' CG ' ' A' ' 19' ' ' TYR . 11.7 p90 -74.23 125.73 29.06 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.145 . . . . 0.0 111.047 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -158.66 -106.32 0.22 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.509 1.131 . . . . 0.0 111.005 -179.95 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 38.4 p90 -88.51 36.06 0.78 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.519 0.776 . . . . 0.0 110.997 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -67.67 -45.07 76.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.552 1.158 . . . . 0.0 109.272 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -89.88 15.66 9.49 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.536 1.147 . . . . 0.0 109.294 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 2.1 tp60 -89.64 -1.91 58.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.465 1.103 . . . . 0.0 110.282 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.6 -20.55 60.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.103 . . . . 0.0 109.338 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.14 -31.2 65.76 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.447 1.092 . . . . 0.0 110.302 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.429 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -70.07 -30.98 68.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.545 1.153 . . . . 0.0 109.314 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.85 -31.04 71.26 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 110.324 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -80.97 -25.13 37.57 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.485 1.116 . . . . 0.0 110.299 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -90.14 -28.9 18.64 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.507 1.13 . . . . 0.0 110.299 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.429 ' N ' ' O ' ' A' ' 27' ' ' ALA . 10.2 mt-10 -90.01 14.34 12.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 110.312 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.22 -30.5 68.29 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 110.265 -179.939 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 1.3 tp -89.76 -13.92 35.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.538 1.149 . . . . 0.0 109.281 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.23 4.72 22.44 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.523 1.14 . . . . 0.0 109.318 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 10.1 m-70 -90.49 -12.23 37.87 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.471 1.107 . . . . 0.0 109.617 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -90.06 -20.03 23.68 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.554 1.158 . . . . 0.0 110.028 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 6.0 ttt180 -90.02 12.0 18.95 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.47 1.106 . . . . 0.0 110.28 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -80.19 -60.19 2.42 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 109.291 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -56.31 154.24 8.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.523 1.139 . . . . 0.0 109.335 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -87.4 -65.28 1.03 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.57 1.169 . . . . 0.0 109.243 -179.941 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . 69.37 56.71 0.36 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.465 1.103 . . . . 0.0 109.284 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.444 ' O ' ' N ' ' A' ' 45' ' ' ALA . . . -109.83 -62.34 1.52 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.513 1.133 . . . . 0.0 109.292 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -48.13 -23.87 0.96 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.499 1.124 . . . . 0.0 109.269 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -96.05 -31.08 4.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.266 -179.955 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . 0.444 ' N ' ' O ' ' A' ' 42' ' ' ALA . . . -40.54 -59.91 1.24 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.563 1.164 . . . . 0.0 109.299 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -58.69 -47.94 82.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 0.0 109.299 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -59.25 179.86 0.09 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.539 1.149 . . . . 0.0 109.312 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 26.4 m 57.34 91.46 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.13 . . . . 0.0 110.412 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -49.12 -24.21 1.55 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 109.312 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -84.87 50.06 1.85 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.46 1.1 . . . . 0.0 109.289 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 51' ' ' VAL . . . . . 0.481 ' O ' ' CG1' ' A' ' 51' ' ' VAL . 38.1 t -148.72 63.13 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.576 1.173 . . . . 0.0 109.289 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -95.14 163.57 13.23 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.512 1.132 . . . . 0.0 110.337 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 170.12 58.76 0.04 OUTLIER Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.533 1.146 . . . . 0.0 111.011 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 18.4 m 43.3 76.22 0.08 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 0.74 . . . . 0.0 110.423 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -154.05 163.28 30.91 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.568 1.168 . . . . 0.0 111.04 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 162.56 134.2 1.6 Allowed Glycine 0 CA--C 1.53 1.028 0 N-CA-C 111.001 -0.839 . . . . 0.0 111.001 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -111.18 162.92 14.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 0.755 . . . . 0.0 110.017 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . -129.99 -139.93 4.67 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.48 1.113 . . . . 0.0 110.978 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 151.41 95.16 0.12 Allowed Glycine 0 CA--C 1.529 0.952 0 N-CA-C 110.994 -0.842 . . . . 0.0 110.994 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 159.94 93.11 0.09 OUTLIER Glycine 0 CA--C 1.53 0.981 0 N-CA-C 111.017 -0.833 . . . . 0.0 111.017 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 134.11 17.47 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.462 1.77 . . . . 0.0 111.023 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 62' ' ' HIS . . . . . . . . . . . . . 44.4 t-80 -86.0 -62.21 1.57 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.454 1.096 . . . . 0.0 109.604 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 35.1 t-80 -39.88 120.68 1.17 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.563 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . 0.42 ' O ' ' C ' ' A' ' 65' ' ' HIS . 2.8 t-160 -131.77 -62.15 0.87 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.456 1.097 . . . . 0.0 109.622 179.941 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . 0.42 ' C ' ' O ' ' A' ' 64' ' ' HIS . 11.7 t-160 -38.36 149.21 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.525 1.14 . . . . 0.0 109.605 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 15.2 pt20 -65.64 169.56 6.14 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 1.129 . . . . 0.0 110.317 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 5.7 m -53.61 160.35 1.31 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 110.402 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 18.4 ttp180 62.65 100.64 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.525 1.14 . . . . 0.0 110.292 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . -152.18 72.66 0.27 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.522 1.139 . . . . 0.0 110.968 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -150.72 131.9 14.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 0.756 . . . . 0.0 109.274 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 3.0 m-85 -90.36 135.23 33.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 111.019 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 68.2 m -110.17 108.5 18.66 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.466 1.104 . . . . 0.0 109.992 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -161.24 83.39 0.64 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.136 . . . . 0.0 110.035 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 53.5 t60 -168.34 147.97 4.59 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 1.122 . . . . 0.0 109.617 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 3.3 t70 . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.467 1.104 . . . . 0.0 109.292 -179.996 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.324 0 CA-C-O 120.476 0.179 . . . . 0.0 110.998 . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 3.3 tt0 -73.73 101.14 3.6 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 110.288 -179.936 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . 0.406 HG12 ' N ' ' A' ' 4' ' ' ALA . 61.9 t -66.1 161.52 3.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.438 1.086 . . . . 0.0 109.271 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . 0.406 ' N ' HG12 ' A' ' 3' ' ' VAL . . . -72.46 123.34 22.9 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.117 . . . . 0.0 109.33 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 10.8 ttt -79.07 102.94 8.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 110.992 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.6 t -110.75 161.4 9.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.459 1.099 . . . . 0.0 109.253 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -74.25 95.04 2.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 109.979 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -75.26 87.21 2.49 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.491 1.12 . . . . 0.0 109.27 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -161.48 168.65 23.29 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.538 1.149 . . . . 0.0 110.291 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 20.8 m -74.21 131.0 40.82 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.462 1.101 . . . . 0.0 109.967 -179.935 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 40.1 t -78.86 122.32 25.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.493 1.121 . . . . 0.0 109.96 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 121.87 -106.57 1.09 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.471 1.107 . . . . 0.0 111.005 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER 43.61 60.27 2.72 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 108.311 -0.996 . . . . 0.0 108.311 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -100.28 24.42 8.79 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.507 1.129 . . . . 0.0 109.291 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.8 t 62.63 82.01 0.19 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.577 1.173 . . . . 0.0 109.971 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 7.1 p80 -91.12 40.15 1.02 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.463 1.102 . . . . 0.0 109.598 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 2.7 mmt -40.58 160.82 0.12 Allowed Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.495 1.122 . . . . 0.0 110.999 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -164.0 0.21 Allowed 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.507 1.793 . . . . 0.0 111.013 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 6.4 m-85 -76.76 142.58 40.34 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.531 1.144 . . . . 0.0 110.994 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 130.58 -4.11 5.81 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.503 1.127 . . . . 0.0 111.0 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 1.3 t80 -72.75 -23.09 60.78 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.509 0.77 . . . . 0.0 110.951 -179.964 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -68.02 -27.16 66.3 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.504 1.128 . . . . 0.0 109.303 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -88.23 -2.48 58.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.494 1.121 . . . . 0.0 109.282 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -89.8 -1.86 58.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 110.292 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.5 -20.45 60.15 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.503 1.127 . . . . 0.0 109.326 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.1 tmt_? -72.28 -31.25 65.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.437 1.086 . . . . 0.0 110.288 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.4 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -70.13 -30.94 68.25 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.505 1.128 . . . . 0.0 109.325 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 1.6 ttt180 -62.01 -30.93 71.29 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.516 1.135 . . . . 0.0 110.305 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -80.94 -25.26 37.57 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 110.317 179.932 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.16 -28.86 18.64 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.524 1.14 . . . . 0.0 110.308 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.4 ' N ' ' O ' ' A' ' 27' ' ' ALA . 4.3 mt-10 -69.51 -20.09 63.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.553 1.158 . . . . 0.0 110.314 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -60.71 -29.84 69.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 110.3 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.45 -13.85 36.67 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 109.259 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.23 4.74 22.35 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.529 1.143 . . . . 0.0 109.334 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 16.8 m80 -90.51 -12.21 37.87 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.138 . . . . 0.0 109.63 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -90.02 -20.04 23.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.115 . . . . 0.0 110.009 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.96 11.84 19.3 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.551 1.157 . . . . 0.0 110.274 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -59.31 -51.76 68.56 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.479 1.112 . . . . 0.0 109.282 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -88.19 75.38 8.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.107 . . . . 0.0 109.33 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -87.41 -63.89 1.23 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 109.3 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . 54.1 55.03 8.77 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.509 1.131 . . . . 0.0 109.285 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.452 ' O ' ' N ' ' A' ' 45' ' ' ALA . . . -96.84 -59.22 1.85 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.539 1.15 . . . . 0.0 109.318 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -47.87 -24.02 0.9 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.53 1.144 . . . . 0.0 109.342 179.965 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . 0.422 ' N ' ' C ' ' A' ' 42' ' ' ALA . 0.9 OUTLIER -96.38 -31.18 3.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 109.334 179.974 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . 0.452 ' N ' ' O ' ' A' ' 42' ' ' ALA . . . -40.49 -53.67 2.63 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 0.0 109.331 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -65.74 -54.34 28.57 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 0.0 109.283 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -64.55 -171.95 0.07 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.443 1.089 . . . . 0.0 109.32 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 48.3 m 55.22 63.19 2.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 0.0 110.361 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -48.23 153.33 0.72 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.12 . . . . 0.0 109.326 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -84.79 49.99 1.83 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.493 1.121 . . . . 0.0 109.34 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 42.3 t -136.88 53.99 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.118 . . . . 0.0 109.355 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 3.6 tp10 -111.34 161.55 15.94 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 110.344 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 158.32 -60.24 0.33 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.437 1.086 . . . . 0.0 111.025 -179.961 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 21.7 m 61.21 144.67 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.547 0.793 . . . . 0.0 110.401 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -134.21 -179.42 16.41 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.523 1.139 . . . . 0.0 111.028 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -137.37 -128.06 2.63 Favored Glycine 0 CA--C 1.53 0.978 0 N-CA-C 110.999 -0.84 . . . . 0.0 110.999 179.958 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 75.3 m 61.74 142.86 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 0.761 . . . . 0.0 110.033 -179.95 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . 164.62 170.69 29.9 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.471 1.107 . . . . 0.0 111.037 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -176.54 -161.03 24.75 Favored Glycine 0 CA--C 1.529 0.955 0 N-CA-C 110.999 -0.84 . . . . 0.0 110.999 -179.959 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -146.3 159.75 28.03 Favored Glycine 0 CA--C 1.531 1.05 0 N-CA-C 111.003 -0.839 . . . . 0.0 111.003 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.05 88.26 1.26 Allowed 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.526 1.803 . . . . 0.0 111.005 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 62' ' ' HIS . . . . . . . . . . . . . 2.7 t60 -161.56 118.72 2.21 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.519 1.137 . . . . 0.0 109.599 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 7.8 t-80 -169.22 -62.77 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.556 1.16 . . . . 0.0 109.627 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . 0.538 ' O ' ' CG ' ' A' ' 65' ' ' HIS . 0.2 OUTLIER -102.24 161.2 13.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.11 . . . . 0.0 109.588 179.996 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . 0.538 ' CG ' ' O ' ' A' ' 64' ' ' HIS . 1.0 OUTLIER 161.39 85.14 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 0.0 109.621 179.978 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . 0.401 ' C ' ' OG1' ' A' ' 67' ' ' THR . 0.0 OUTLIER -159.31 178.33 10.07 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 110.299 179.991 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 67' ' ' THR . . . . . 0.401 ' OG1' ' C ' ' A' ' 66' ' ' GLN . 13.7 m -157.28 163.65 38.5 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.52 1.137 . . . . 0.0 110.43 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 29.0 ttt180 178.52 114.33 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 110.259 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . -84.53 -119.02 0.81 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.486 1.116 . . . . 0.0 110.99 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -171.56 140.91 1.43 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.522 0.778 . . . . 0.0 109.294 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 4.8 t80 -71.98 163.39 27.94 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 110.98 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 13.1 m -118.67 145.24 45.64 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 110.048 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 13.0 m 62.0 109.3 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 110.005 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -99.06 137.3 37.79 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.529 1.143 . . . . 0.0 109.622 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.472 1.108 . . . . 0.0 109.29 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 CA-C-O 120.496 0.189 . . . . 0.0 111.064 . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -79.46 98.62 6.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.131 . . . . 0.0 110.306 -179.958 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 5.5 t -92.38 157.22 2.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 109.299 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -44.6 154.19 0.14 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 109.339 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -60.51 134.79 57.41 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.136 . . . . 0.0 111.014 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 37.8 t -101.02 167.32 2.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.551 1.157 . . . . 0.0 109.277 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 13.5 m 66.32 109.04 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.151 . . . . 0.0 110.011 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -52.32 102.29 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.514 1.134 . . . . 0.0 109.312 179.957 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 1.6 pt-20 -39.99 159.95 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.484 1.115 . . . . 0.0 110.244 -179.963 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 66.93 171.17 0.25 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.464 1.103 . . . . 0.0 110.041 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 90.5 p -79.21 95.34 5.61 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.546 1.154 . . . . 0.0 109.991 -179.976 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -84.06 -81.54 1.02 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.473 1.108 . . . . 0.0 110.962 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 1.3 m -134.23 72.76 1.47 Allowed 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 108.318 -0.993 . . . . 0.0 108.318 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -97.64 24.37 6.81 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.49 1.118 . . . . 0.0 109.321 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 70.94 99.63 0.06 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.566 1.166 . . . . 0.0 109.998 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -116.21 57.98 0.75 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.493 1.121 . . . . 0.0 109.6 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -46.82 168.88 0.11 Allowed Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.552 1.157 . . . . 0.0 110.991 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 178.12 7.67 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.485 1.782 . . . . 0.0 111.018 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 47.8 m-85 -52.92 176.74 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 110.997 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 82.7 -3.34 83.44 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.459 1.099 . . . . 0.0 110.958 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' TYR . . . . . 0.458 ' O ' ' CB ' ' A' ' 25' ' ' ALA . 10.6 p90 -78.68 0.81 25.14 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.534 0.785 . . . . 0.0 110.983 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -88.92 15.14 8.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.507 1.13 . . . . 0.0 109.281 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -75.14 -98.3 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.554 1.159 . . . . 0.0 109.323 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -69.03 -6.54 28.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 110.306 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . 0.458 ' CB ' ' O ' ' A' ' 21' ' ' TYR . . . -51.74 -22.19 3.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.31 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -70.64 -31.31 68.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 110.304 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.406 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -69.67 -31.16 69.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.557 1.16 . . . . 0.0 109.288 -179.961 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.68 -31.02 71.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.138 . . . . 0.0 110.288 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 2.1 mm-40 -80.9 -25.1 37.8 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.125 . . . . 0.0 110.343 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -90.2 -28.83 18.62 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.458 1.099 . . . . 0.0 110.329 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.406 ' N ' ' O ' ' A' ' 27' ' ' ALA . 0.0 OUTLIER -61.17 -20.47 62.77 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 0.0 110.328 179.931 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.02 -29.57 68.59 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.553 1.158 . . . . 0.0 110.304 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -89.73 -13.83 35.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 0.0 109.278 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.24 4.76 22.28 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.496 1.123 . . . . 0.0 109.28 -179.952 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 1.8 t60 -90.53 -12.21 37.85 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 0.0 109.607 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 36' ' ' SER . . . . . 0.46 ' OG ' ' CB ' ' A' ' 43' ' ' ALA . 0.1 OUTLIER -89.98 -19.97 23.84 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.136 . . . . 0.0 110.03 179.981 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 1.5 ttp180 -89.78 11.89 18.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.116 . . . . 0.0 110.301 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -85.1 -58.2 2.78 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.114 . . . . 0.0 109.313 180.0 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . 0.46 ' CB ' ' HB1' ' A' ' 42' ' ' ALA . . . -47.43 172.27 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.435 1.084 . . . . 0.0 109.266 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -86.47 58.76 5.24 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.424 1.078 . . . . 0.0 109.289 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . 69.65 54.82 0.37 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 0.0 109.332 -179.969 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.46 ' HB1' ' CB ' ' A' ' 39' ' ' ALA . . . -96.27 -58.59 2.03 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.545 1.153 . . . . 0.0 109.271 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 43' ' ' ALA . . . . . 0.46 ' CB ' ' OG ' ' A' ' 36' ' ' SER . . . -48.11 -23.87 0.96 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.561 1.163 . . . . 0.0 109.343 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . 0.417 ' N ' ' C ' ' A' ' 42' ' ' ALA . 0.9 OUTLIER -96.0 -31.09 4.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.449 1.093 . . . . 0.0 109.307 179.991 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 42' ' ' ALA . . . -41.8 -42.74 2.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.463 1.102 . . . . 0.0 109.271 -179.965 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -73.11 -44.37 60.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.132 . . . . 0.0 109.318 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.42 ' O ' ' C ' ' A' ' 48' ' ' THR . . . -66.92 -158.64 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 0.0 109.269 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 48' ' ' THR . . . . . 0.42 ' C ' ' O ' ' A' ' 47' ' ' ALA . 71.2 p -36.61 129.16 0.79 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.558 1.162 . . . . 0.0 110.397 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -40.69 147.67 0.11 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.278 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -84.86 50.03 1.84 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.457 1.098 . . . . 0.0 109.311 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 51' ' ' VAL . . . . . 0.486 ' O ' ' CG1' ' A' ' 51' ' ' VAL . 3.5 p -127.63 52.28 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 109.301 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -88.25 169.7 11.64 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.558 1.161 . . . . 0.0 110.296 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 127.8 88.69 0.62 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.538 1.149 . . . . 0.0 110.991 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 5.7 m -67.27 118.74 11.07 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 0.76 . . . . 0.0 110.365 -179.976 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -164.83 166.99 38.37 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.523 1.14 . . . . 0.0 111.014 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -129.89 164.01 22.71 Favored Glycine 0 CA--C 1.529 0.95 0 N-CA-C 111.011 -0.836 . . . . 0.0 111.011 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -144.23 160.99 40.03 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.443 0.731 . . . . 0.0 109.997 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . 150.96 178.28 25.63 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.467 1.104 . . . . 0.0 111.01 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 155.95 158.65 8.93 Favored Glycine 0 CA--C 1.53 1.008 0 N-CA-C 111.009 -0.837 . . . . 0.0 111.009 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -151.97 93.97 0.15 Allowed Glycine 0 CA--C 1.531 1.034 0 N-CA-C 110.965 -0.854 . . . . 0.0 110.965 -179.961 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 175.18 11.58 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.532 1.807 . . . . 0.0 111.022 179.962 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 62' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -171.88 -55.12 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.459 1.099 . . . . 0.0 109.628 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 2.2 t60 -39.86 119.77 1.04 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.489 1.118 . . . . 0.0 109.62 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . 0.521 ' O ' ' CB ' ' A' ' 65' ' ' HIS . 0.2 OUTLIER -176.09 97.57 0.06 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 109.567 -179.959 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . 0.521 ' CB ' ' O ' ' A' ' 64' ' ' HIS . 3.2 t-80 161.34 112.83 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 0.0 109.574 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 3.2 tt0 -127.92 175.15 8.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.138 . . . . 0.0 110.308 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 11.7 m -52.62 160.87 0.8 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.434 1.084 . . . . 0.0 110.418 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 1.9 ttt180 -178.35 127.09 0.12 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.498 1.124 . . . . 0.0 110.307 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . 123.25 120.72 2.6 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.492 1.12 . . . . 0.0 111.012 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -162.83 142.33 9.02 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.535 0.785 . . . . 0.0 109.317 179.961 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 26.7 t80 -142.49 115.56 8.83 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.136 . . . . 0.0 110.96 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 28.5 t -145.99 119.31 8.96 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.549 1.155 . . . . 0.0 109.999 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 78.3 p -161.45 129.51 4.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 0.0 109.983 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 1.3 m80 -161.6 119.37 2.28 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.471 1.107 . . . . 0.0 109.582 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.111 . . . . 0.0 109.301 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.323 0 CA-C-O 120.51 0.195 . . . . 0.0 111.044 . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -93.34 161.24 14.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 110.254 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 61.5 t -60.04 161.23 1.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.324 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -40.63 149.33 0.08 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 0.0 109.315 180.0 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -83.57 115.79 22.28 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.119 . . . . 0.0 111.012 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.5 t -71.23 159.74 5.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.109 . . . . 0.0 109.25 -179.931 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 61.36 124.06 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.579 1.175 . . . . 0.0 110.006 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -88.89 103.0 15.6 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.496 1.122 . . . . 0.0 109.309 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 8.5 tp10 -161.47 162.89 30.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.536 1.147 . . . . 0.0 110.278 -179.982 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 40.4 m -156.73 151.9 26.35 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 109.954 -179.955 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 58.34 169.5 0.05 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.121 . . . . 0.0 109.984 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -122.88 -154.77 9.14 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.468 1.105 . . . . 0.0 111.015 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 1.2 m 45.33 61.23 2.66 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 108.305 -0.998 . . . . 0.0 108.305 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -106.4 24.32 12.74 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.546 1.154 . . . . 0.0 109.266 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 50.6 m -140.62 83.29 1.89 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.523 1.139 . . . . 0.0 110.036 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' HIS . . . . . 0.525 ' CE1' ' HA3' ' A' ' 20' ' ' GLY . 14.3 t-80 61.89 85.92 0.12 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.511 1.132 . . . . 0.0 109.642 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' MET . . . . . 0.482 ' N ' ' CD ' ' A' ' 18' ' ' PRO . 0.0 OUTLIER -43.72 -51.58 16.22 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 111.019 -179.998 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' PRO . . . . . 0.482 ' CD ' ' N ' ' A' ' 17' ' ' MET . 18.3 Cg_endo -74.99 167.32 27.32 Favored 'Trans proline' 0 C--N 1.359 1.092 0 O-C-N 124.524 1.802 . . . . 0.0 111.025 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 50.4 t80 -70.31 120.32 15.81 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.489 1.118 . . . . 0.0 110.982 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . 0.525 ' HA3' ' CE1' ' A' ' 16' ' ' HIS . . . -158.74 -106.26 0.22 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.543 1.152 . . . . 0.0 111.022 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 10.0 m-85 -84.39 45.8 1.16 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 0.751 . . . . 0.0 110.984 179.956 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -88.32 -58.84 2.41 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.528 1.143 . . . . 0.0 109.257 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -76.52 -5.38 47.31 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.326 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -88.27 -1.75 58.2 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 0.0 110.33 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.72 -20.45 61.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 109.295 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -72.25 -31.2 65.58 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.474 1.109 . . . . 0.0 110.3 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.08 -31.0 68.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.553 1.158 . . . . 0.0 109.316 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 3.3 ttm-85 -61.92 -30.91 71.21 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.533 1.146 . . . . 0.0 110.328 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -80.99 -25.21 37.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.146 . . . . 0.0 110.319 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.18 -28.77 18.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.557 1.16 . . . . 0.0 110.302 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 19.9 tt0 -70.95 -27.77 63.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 110.277 -179.961 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.33 -30.47 68.38 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.12 . . . . 0.0 110.332 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -90.06 -13.89 34.98 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.138 . . . . 0.0 109.299 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.18 4.69 22.39 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 109.33 179.975 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 2.8 m80 -90.51 -12.23 37.84 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.485 1.115 . . . . 0.0 109.593 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -89.97 -19.99 23.83 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 110.035 179.957 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -89.96 11.87 19.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 0.0 110.31 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -59.94 -56.19 24.76 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.48 1.112 . . . . 0.0 109.306 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -52.61 -179.56 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 0.0 109.33 179.952 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -85.41 56.43 3.95 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.547 1.155 . . . . 0.0 109.28 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . 66.71 64.84 0.47 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.435 1.084 . . . . 0.0 109.293 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.447 ' O ' ' N ' ' A' ' 45' ' ' ALA . . . -110.32 -64.17 1.3 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.134 . . . . 0.0 109.313 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -48.55 -23.55 1.02 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.548 1.155 . . . . 0.0 109.298 179.96 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . 0.417 ' N ' ' C ' ' A' ' 42' ' ' ALA . 0.9 OUTLIER -95.35 -31.08 4.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.12 . . . . 0.0 109.266 -179.97 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 42' ' ' ALA . . . -40.51 -62.85 0.71 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.464 1.103 . . . . 0.0 109.257 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -56.0 -55.35 33.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.149 . . . . 0.0 109.296 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.514 ' O ' ' CB ' ' A' ' 48' ' ' THR . . . -63.64 -164.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.548 1.155 . . . . 0.0 109.333 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 48' ' ' THR . . . . . 0.514 ' CB ' ' O ' ' A' ' 47' ' ' ALA . 0.1 OUTLIER 165.81 170.31 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 110.445 -179.995 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . 0.44 ' N ' ' OG1' ' A' ' 48' ' ' THR . . . -47.07 -27.59 1.41 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.481 1.113 . . . . 0.0 109.276 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . 0.449 ' O ' ' CG2' ' A' ' 51' ' ' VAL . . . -84.83 50.03 1.84 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.562 1.164 . . . . 0.0 109.268 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 51' ' ' VAL . . . . . 0.449 ' CG2' ' O ' ' A' ' 50' ' ' ALA . 77.2 t -155.84 61.33 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 109.286 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -127.73 165.99 19.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 110.26 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -104.05 -78.83 1.28 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.496 1.122 . . . . 0.0 110.992 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 11.9 p -78.26 152.13 32.68 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.534 0.785 . . . . 0.0 110.415 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -138.09 -127.91 2.57 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.49 1.119 . . . . 0.0 110.991 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -177.16 90.63 0.08 OUTLIER Glycine 0 CA--C 1.529 0.964 0 N-CA-C 111.018 -0.833 . . . . 0.0 111.018 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 63.0 p -133.06 161.0 35.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.444 0.732 . . . . 0.0 110.016 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . -120.15 -98.51 1.71 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.506 1.129 . . . . 0.0 111.0 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -134.95 93.69 0.24 Allowed Glycine 0 CA--C 1.53 0.997 0 N-CA-C 110.96 -0.856 . . . . 0.0 110.96 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -87.97 -170.58 46.14 Favored Glycine 0 CA--C 1.53 1.009 0 N-CA-C 110.948 -0.861 . . . . 0.0 110.948 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 160.7 40.0 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.496 1.787 . . . . 0.0 111.049 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 62' ' ' HIS . . . . . . . . . . . . . 57.1 t-80 -152.25 -61.59 0.16 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 109.603 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 2.1 t-160 -169.27 85.06 0.14 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.586 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . 0.511 ' O ' ' CB ' ' A' ' 65' ' ' HIS . 2.8 m-70 -101.16 176.38 5.27 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.125 . . . . 0.0 109.596 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . 0.511 ' CB ' ' O ' ' A' ' 64' ' ' HIS . 7.7 t60 161.37 124.49 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.112 . . . . 0.0 109.584 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 10.4 pt20 -53.73 170.65 0.11 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 110.329 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 10.5 t -57.17 -161.24 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 110.43 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER 60.13 107.08 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 0.0 110.257 -180.0 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . -128.49 -77.87 0.22 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.478 1.111 . . . . 0.0 110.984 179.952 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -109.65 153.28 24.46 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.547 0.792 . . . . 0.0 109.328 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 2.4 t80 -59.26 128.55 37.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 111.038 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 2.7 t -73.59 123.02 23.18 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.54 1.15 . . . . 0.0 109.995 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 1.7 t -172.21 133.91 0.7 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.529 1.143 . . . . 0.0 109.994 -179.958 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 60.2 m-70 -73.24 84.44 1.38 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 0.0 109.628 179.975 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 1.9 p30 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.312 -179.985 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 30.7 mtp . . . . . 0 N--CA 1.453 -0.302 0 CA-C-O 120.499 0.19 . . . . 0.0 110.964 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -87.67 80.53 7.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.111 . . . . 0.0 110.252 -179.961 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 3.8 p -87.59 -178.06 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.436 1.085 . . . . 0.0 109.301 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -81.66 84.12 6.89 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.321 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -53.27 145.47 13.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 111.027 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 1.7 p -74.68 -168.39 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 109.346 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 92.6 p 44.07 83.17 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.489 1.118 . . . . 0.0 109.963 179.969 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -73.32 74.77 1.35 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.123 . . . . 0.0 109.324 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 9.0 tp10 -67.42 154.47 41.3 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.113 . . . . 0.0 110.3 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 63.5 p -94.05 106.6 18.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.545 1.153 . . . . 0.0 110.005 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 9.8 m -167.77 166.17 13.79 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 109.969 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 84.4 143.85 6.16 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.502 1.126 . . . . 0.0 111.013 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER 64.35 85.61 0.13 Allowed 'General case' 0 C--N 1.325 -0.5 0 N-CA-C 108.296 -1.001 . . . . 0.0 108.296 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.5 m-20 -92.92 24.31 3.74 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.106 . . . . 0.0 109.282 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 19.6 m -142.64 74.99 1.47 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.496 1.122 . . . . 0.0 110.051 180.0 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 11.7 t-160 -175.83 60.68 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.542 1.151 . . . . 0.0 109.59 -179.935 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 7.3 mmt -90.01 112.82 54.5 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.509 1.13 . . . . 0.0 111.017 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.0 170.14 21.08 Favored 'Trans proline' 0 C--N 1.359 1.124 0 O-C-N 124.538 1.81 . . . . 0.0 110.981 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' TYR . . . . . 0.477 ' CD2' ' O ' ' A' ' 19' ' ' TYR . 46.3 p90 -39.94 118.8 0.92 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.12 . . . . 0.0 110.975 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . 0.437 ' O ' ' N ' ' A' ' 23' ' ' ALA . . . -158.72 -106.31 0.22 Allowed Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.52 1.137 . . . . 0.0 110.962 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -42.96 -30.93 0.45 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.491 0.76 . . . . 0.0 111.045 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -66.5 -46.6 75.74 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.502 1.126 . . . . 0.0 109.314 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . 0.437 ' N ' ' O ' ' A' ' 20' ' ' GLY . . . -76.97 -5.33 48.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.276 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 26.3 mm-40 -88.96 -1.83 58.29 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.144 . . . . 0.0 110.282 -179.958 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.9 -20.4 61.96 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.509 1.131 . . . . 0.0 109.295 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.27 -31.16 65.52 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 110.269 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.12 -30.96 68.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.45 1.094 . . . . 0.0 109.29 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 5.1 ttt180 -61.92 -30.95 71.24 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.501 1.125 . . . . 0.0 110.316 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -80.94 -25.24 37.58 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 0.0 110.31 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.22 -28.78 18.63 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.533 1.146 . . . . 0.0 110.275 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 2.1 mt-10 -66.86 -19.97 65.83 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.468 1.105 . . . . 0.0 110.302 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.2 ttp85 -59.39 -30.05 68.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 110.33 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -88.61 -13.78 39.12 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.516 1.135 . . . . 0.0 109.289 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.26 4.75 22.42 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 109.285 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -90.51 -12.21 37.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 109.597 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -89.99 -20.03 23.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.444 1.09 . . . . 0.0 109.983 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 1.2 tpt85 -89.64 11.87 18.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.143 . . . . 0.0 110.268 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -88.69 -59.97 2.09 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.475 1.109 . . . . 0.0 109.297 -179.96 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -89.91 -177.94 5.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 0.0 109.261 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -60.99 -55.4 33.38 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.477 1.111 . . . . 0.0 109.292 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . 59.4 61.45 2.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 109.305 -179.955 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.447 ' O ' ' N ' ' A' ' 45' ' ' ALA . . . -117.21 -65.88 1.14 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.491 1.119 . . . . 0.0 109.308 179.963 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -48.63 -23.5 1.03 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.464 1.103 . . . . 0.0 109.311 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . 0.414 ' N ' ' C ' ' A' ' 42' ' ' ALA . 0.9 OUTLIER -95.1 -31.15 4.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.298 179.965 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 42' ' ' ALA . . . -44.81 -54.97 5.78 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.562 1.164 . . . . 0.0 109.338 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -60.51 -56.05 26.09 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.48 1.112 . . . . 0.0 109.273 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.403 ' O ' ' N ' ' A' ' 49' ' ' ALA . . . -61.43 -167.77 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.136 . . . . 0.0 109.308 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 34.5 m 67.69 -73.14 0.08 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 0.0 110.415 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . 0.403 ' N ' ' O ' ' A' ' 47' ' ' ALA . . . -43.88 162.22 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.474 1.109 . . . . 0.0 109.295 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -84.84 50.02 1.84 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.532 1.145 . . . . 0.0 109.276 180.0 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 51' ' ' VAL . . . . . 0.489 ' O ' ' CG1' ' A' ' 51' ' ' VAL . 3.5 p -127.64 52.23 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.513 1.133 . . . . 0.0 109.305 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -135.99 171.38 14.55 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.55 1.156 . . . . 0.0 110.307 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -149.86 67.31 0.36 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.525 1.141 . . . . 0.0 110.998 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 18.3 m -69.67 158.69 34.88 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 0.785 . . . . 0.0 110.388 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . 109.5 -77.88 0.23 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.539 1.149 . . . . 0.0 110.995 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -106.09 60.23 0.38 Allowed Glycine 0 CA--C 1.53 0.996 0 N-CA-C 110.977 -0.849 . . . . 0.0 110.977 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 19.2 p -115.17 97.42 6.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.505 0.768 . . . . 0.0 109.985 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . 154.74 -107.32 0.32 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.489 1.118 . . . . 0.0 111.044 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 129.99 -110.37 1.04 Allowed Glycine 0 CA--C 1.53 1.026 0 N-CA-C 111.003 -0.839 . . . . 0.0 111.003 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 76.13 92.08 0.21 Allowed Glycine 0 CA--C 1.53 1.012 0 N-CA-C 111.019 -0.832 . . . . 0.0 111.019 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 158.12 42.53 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.512 1.796 . . . . 0.0 110.978 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 62' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -92.22 158.4 16.16 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 0.0 109.609 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 29.5 t60 -39.89 114.28 0.42 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.486 1.116 . . . . 0.0 109.565 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . 0.516 ' O ' ' CB ' ' A' ' 65' ' ' HIS . 2.4 p-80 -97.28 -62.02 1.31 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 109.633 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . 0.516 ' CB ' ' O ' ' A' ' 64' ' ' HIS . 0.0 OUTLIER 161.39 146.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.514 1.133 . . . . 0.0 109.585 179.966 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 2.9 tt0 -92.31 176.1 6.6 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.098 . . . . 0.0 110.263 -179.969 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 2.6 m -59.68 170.67 1.04 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.496 1.122 . . . . 0.0 110.404 179.956 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 15.5 ptm180 -62.56 147.67 48.36 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 110.281 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . 163.26 113.05 0.29 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.447 1.092 . . . . 0.0 110.977 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -130.55 157.33 42.98 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.501 0.765 . . . . 0.0 109.315 179.949 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 11.2 t80 -149.46 106.61 3.59 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.493 1.12 . . . . 0.0 111.034 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 23.9 p -162.62 137.28 6.64 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 1.128 . . . . 0.0 109.991 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 11.8 p -49.88 105.75 0.1 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 109.976 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 3.4 t-160 -165.72 81.49 0.31 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.539 1.149 . . . . 0.0 109.62 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 1.9 p30 . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.459 1.099 . . . . 0.0 109.289 179.978 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.1 ttt . . . . . 0 N--CA 1.453 -0.29 0 CA-C-O 120.497 0.189 . . . . 0.0 110.986 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -159.35 108.18 1.84 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 110.306 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 38.6 t -123.0 159.11 27.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 109.322 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -41.89 118.1 1.06 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.466 1.104 . . . . 0.0 109.316 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 3.7 mtt -84.43 116.96 23.35 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.456 1.098 . . . . 0.0 110.982 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 1.7 p -103.88 -168.49 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.495 1.122 . . . . 0.0 109.307 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -144.22 133.31 22.86 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 110.035 179.946 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -83.5 105.03 14.11 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.462 1.101 . . . . 0.0 109.286 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 9.1 tt0 -162.26 153.2 17.6 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.441 1.088 . . . . 0.0 110.308 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 61.39 166.67 0.1 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.481 1.113 . . . . 0.0 110.049 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 9.9 m 62.22 95.28 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.561 1.163 . . . . 0.0 110.013 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 138.7 -97.87 0.24 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.522 1.139 . . . . 0.0 110.968 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -177.57 71.44 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 108.336 -0.987 . . . . 0.0 108.336 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -101.14 24.36 9.54 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.515 1.134 . . . . 0.0 109.301 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -146.41 85.18 1.65 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.46 1.1 . . . . 0.0 110.008 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 20.8 t-80 -162.44 59.17 0.22 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 109.64 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 2.3 ptt? -41.7 153.37 0.27 Allowed Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.502 1.126 . . . . 0.0 111.01 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -162.88 0.16 Allowed 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.52 1.8 . . . . 0.0 110.976 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 22.5 m-85 -66.03 176.45 1.68 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.52 1.138 . . . . 0.0 111.029 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 81.89 -3.23 80.84 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.521 1.138 . . . . 0.0 110.997 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 12.9 p90 -76.2 -7.92 55.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 0.773 . . . . 0.0 110.964 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -75.27 -27.14 59.29 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 109.366 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -89.89 15.75 9.36 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.515 1.134 . . . . 0.0 109.287 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 2.7 tp-100 -84.2 -1.7 55.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.14 . . . . 0.0 110.321 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.77 -20.59 61.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.303 -179.957 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.04 -31.37 66.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.119 . . . . 0.0 110.298 179.945 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.436 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -69.88 -31.08 68.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.497 1.123 . . . . 0.0 109.33 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.86 -30.98 71.22 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.118 . . . . 0.0 110.295 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -80.96 -25.18 37.54 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.112 . . . . 0.0 110.273 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.21 -28.75 18.66 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.594 1.183 . . . . 0.0 110.263 -179.943 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.436 ' N ' ' O ' ' A' ' 27' ' ' ALA . 13.6 mt-10 -75.88 -27.4 57.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.498 1.124 . . . . 0.0 110.284 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.35 -30.3 68.28 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.113 . . . . 0.0 110.311 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -90.02 -13.81 35.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 1.124 . . . . 0.0 109.309 179.957 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.37 4.81 22.47 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 109.25 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 26.6 t60 -90.5 -12.29 37.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.12 . . . . 0.0 109.57 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -90.04 -19.68 24.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.439 1.087 . . . . 0.0 110.027 179.959 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -88.45 11.87 15.84 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.142 . . . . 0.0 110.346 179.964 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -61.21 -62.63 1.7 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 109.315 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -89.79 63.57 6.15 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.469 1.106 . . . . 0.0 109.302 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . 0.448 ' O ' ' N ' ' A' ' 42' ' ' ALA . . . -64.96 -62.83 1.32 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.441 1.088 . . . . 0.0 109.294 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . 0.416 ' C ' ' O ' ' A' ' 40' ' ' ALA . . . -38.95 98.04 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.458 1.099 . . . . 0.0 109.341 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 40' ' ' ALA . . . -103.39 -74.64 0.63 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 109.249 -179.941 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -54.2 -19.6 5.44 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.33 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -90.29 -30.39 5.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 109.305 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -41.98 -54.5 3.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.111 . . . . 0.0 109.325 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -60.75 -52.71 63.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.467 1.104 . . . . 0.0 109.289 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -57.42 -176.58 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.099 . . . . 0.0 109.307 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 45.9 p 39.69 59.63 1.81 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.124 . . . . 0.0 110.429 -179.96 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -48.71 130.41 17.5 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 109.302 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -84.91 50.1 1.86 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.435 1.085 . . . . 0.0 109.249 -179.956 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 58.3 t -139.69 56.51 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.518 1.136 . . . . 0.0 109.273 179.92 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 4.9 tm-20 -123.0 145.99 48.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 110.27 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 161.23 78.41 0.03 OUTLIER Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.473 1.108 . . . . 0.0 111.023 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 11.3 t -97.9 152.79 18.85 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.546 0.792 . . . . 0.0 110.384 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -166.22 -165.79 24.17 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.519 1.137 . . . . 0.0 110.979 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 138.8 165.88 10.42 Favored Glycine 0 CA--C 1.53 0.983 0 N-CA-C 111.015 -0.834 . . . . 0.0 111.015 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -145.72 139.57 26.6 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.499 0.764 . . . . 0.0 110.046 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . -151.03 144.74 12.12 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.554 1.158 . . . . 0.0 110.962 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 160.5 162.31 12.34 Favored Glycine 0 CA--C 1.53 0.999 0 N-CA-C 110.995 -0.842 . . . . 0.0 110.995 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 131.07 -169.39 21.67 Favored Glycine 0 CA--C 1.53 0.987 0 N-CA-C 110.99 -0.844 . . . . 0.0 110.99 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.96 166.09 29.97 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.491 1.785 . . . . 0.0 111.008 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 62' ' ' HIS . . . . . . . . . . . . . 6.7 t60 -126.89 -60.7 1.21 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 0.0 109.591 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -39.86 -65.83 0.36 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.521 1.138 . . . . 0.0 109.586 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . 0.52 ' O ' ' CB ' ' A' ' 65' ' ' HIS . 0.0 OUTLIER 42.23 76.29 0.08 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.455 1.097 . . . . 0.0 109.555 179.975 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . 0.52 ' CB ' ' O ' ' A' ' 64' ' ' HIS . 3.7 t60 161.4 163.31 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.465 1.103 . . . . 0.0 109.59 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . 0.482 ' N ' ' CG ' ' A' ' 65' ' ' HIS . 50.4 tt0 58.05 159.86 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.138 . . . . 0.0 110.329 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 67' ' ' THR . . . . . 0.407 ' N ' ' CG ' ' A' ' 66' ' ' GLN . 23.5 m -159.65 171.47 19.53 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.112 . . . . 0.0 110.393 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.25 134.79 55.43 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.481 1.113 . . . . 0.0 110.329 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . -160.05 -78.98 0.03 OUTLIER Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.494 1.121 . . . . 0.0 110.996 -179.946 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . 62.02 69.86 0.61 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 0.761 . . . . 0.0 109.253 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 8.9 m-85 -119.48 156.41 30.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 111.028 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 38.3 m -126.95 -60.62 1.21 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.501 1.125 . . . . 0.0 109.993 179.979 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -173.1 149.0 1.78 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.476 1.11 . . . . 0.0 110.006 -179.971 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 3.8 t60 45.5 66.76 0.85 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.141 . . . . 0.0 109.546 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.122 . . . . 0.0 109.325 179.934 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.298 0 CA-C-O 120.505 0.193 . . . . 0.0 110.989 . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -42.66 152.02 0.11 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 110.279 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 3.8 p -83.14 -178.04 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.55 1.156 . . . . 0.0 109.323 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -84.91 145.96 27.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.439 1.087 . . . . 0.0 109.298 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 2.4 ttp -110.54 88.91 2.88 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 111.042 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 4.0 t -128.64 162.8 34.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.123 . . . . 0.0 109.331 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 60.1 p -110.65 117.19 32.82 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.486 1.117 . . . . 0.0 109.992 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -83.42 86.48 7.07 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 0.0 109.323 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 8.3 tt0 -71.34 155.18 40.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.568 1.168 . . . . 0.0 110.274 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 87.8 p -135.16 169.3 17.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 110.024 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 53.5 p -102.74 138.79 39.16 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 110.036 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 154.3 -65.48 0.33 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.496 1.122 . . . . 0.0 110.984 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER 57.53 65.75 1.28 Allowed 'General case' 0 C--N 1.325 -0.464 0 N-CA-C 108.263 -1.014 . . . . 0.0 108.263 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.5 m-20 -93.18 24.32 3.88 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.529 1.143 . . . . 0.0 109.282 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 2.2 t -178.2 90.84 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 0.0 109.993 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 7.2 p80 -108.88 57.34 0.61 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 0.0 109.63 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -76.05 152.02 84.2 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 110.986 -179.945 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 76.87 3.28 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.516 1.798 . . . . 0.0 110.999 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 7.2 t80 -89.56 137.62 32.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.116 . . . . 0.0 110.963 -179.966 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -158.76 -106.26 0.22 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.543 1.152 . . . . 0.0 110.967 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 74.7 m-85 -84.35 45.73 1.15 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.442 0.731 . . . . 0.0 111.008 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -86.62 -65.34 1.02 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.125 . . . . 0.0 109.291 -179.943 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -79.29 -5.31 54.15 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.445 1.091 . . . . 0.0 109.286 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -89.73 -1.87 58.11 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.535 1.147 . . . . 0.0 110.328 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.74 -20.46 61.3 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.48 1.113 . . . . 0.0 109.299 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -72.26 -31.15 65.52 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 110.285 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.11 -30.96 68.29 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 109.332 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.98 -30.9 71.25 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.517 1.135 . . . . 0.0 110.289 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -80.99 -25.17 37.48 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 110.35 179.949 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 4.5 mtt85 -90.23 -28.78 18.62 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.521 1.138 . . . . 0.0 110.282 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 14.9 mt-10 -56.71 -28.11 60.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.474 1.109 . . . . 0.0 110.28 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.3 -30.68 68.51 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 110.267 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -90.0 -13.91 35.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.108 . . . . 0.0 109.292 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.25 4.76 22.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.115 . . . . 0.0 109.299 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 3.4 m80 -90.48 -12.29 37.75 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.592 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -89.99 -20.0 23.79 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 110.053 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.99 11.98 18.95 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.558 1.161 . . . . 0.0 110.29 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -66.97 -55.34 14.92 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.528 1.142 . . . . 0.0 109.269 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -46.81 107.85 0.12 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.101 . . . . 0.0 109.301 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . 0.417 ' O ' ' C ' ' A' ' 41' ' ' ALA . . . -88.34 60.82 5.89 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.442 1.089 . . . . 0.0 109.314 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . 0.42 ' O ' ' N ' ' A' ' 45' ' ' ALA . . . -38.76 -47.36 1.37 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.309 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.452 ' O ' ' N ' ' A' ' 45' ' ' ALA . . . -53.63 -54.37 38.69 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 109.299 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 43' ' ' ALA . . . . . 0.408 ' N ' ' O ' ' A' ' 40' ' ' ALA . . . -47.58 -24.22 0.83 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.501 1.125 . . . . 0.0 109.294 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . 0.415 ' N ' ' C ' ' A' ' 42' ' ' ALA . 0.9 OUTLIER -96.88 -31.18 3.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.307 179.993 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . 0.452 ' N ' ' O ' ' A' ' 42' ' ' ALA . . . -40.7 -56.62 2.1 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.475 1.109 . . . . 0.0 109.292 -179.935 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -66.73 -45.4 78.77 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.13 . . . . 0.0 109.324 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.401 ' O ' ' C ' ' A' ' 48' ' ' THR . . . -61.16 -167.42 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.468 1.105 . . . . 0.0 109.284 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 48' ' ' THR . . . . . 0.401 ' C ' ' O ' ' A' ' 47' ' ' ALA . 6.6 t 38.74 47.77 1.22 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.547 1.154 . . . . 0.0 110.368 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -40.8 144.55 0.26 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.542 1.151 . . . . 0.0 109.3 179.969 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -84.86 50.02 1.84 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 109.305 -179.969 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 51' ' ' VAL . . . . . 0.471 ' O ' ' CG1' ' A' ' 51' ' ' VAL . 53.2 t -144.45 58.13 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 109.271 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 22.1 tt0 -114.35 161.91 17.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.52 1.138 . . . . 0.0 110.311 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 160.87 79.96 0.03 OUTLIER Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.525 1.14 . . . . 0.0 111.047 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 2.0 t -106.61 56.94 0.65 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.526 0.78 . . . . 0.0 110.37 -179.948 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -129.74 -84.15 0.35 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.511 1.132 . . . . 0.0 111.009 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 172.87 -117.84 0.68 Allowed Glycine 0 CA--C 1.53 0.973 0 N-CA-C 110.991 -0.843 . . . . 0.0 110.991 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 43.4 p -174.33 169.18 3.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.452 0.737 . . . . 0.0 109.968 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . -65.35 -160.45 0.6 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.564 1.165 . . . . 0.0 111.013 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -129.55 -175.37 14.02 Favored Glycine 0 CA--C 1.531 1.032 0 N-CA-C 111.022 -0.831 . . . . 0.0 111.022 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -116.39 162.24 12.72 Favored Glycine 0 CA--C 1.53 1.013 0 N-CA-C 111.018 -0.833 . . . . 0.0 111.018 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 81.35 2.22 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.553 1.818 . . . . 0.0 111.037 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 62' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -70.98 166.42 21.32 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.5 1.125 . . . . 0.0 109.582 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 20.7 m-70 -41.33 138.28 1.26 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 109.579 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 66.1 t60 -86.24 -60.72 1.92 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 109.633 179.954 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 80.0 m-70 63.58 90.79 0.08 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 109.598 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 2.5 tt0 -61.9 176.99 0.48 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 0.0 110.295 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -65.7 139.94 58.42 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.545 1.153 . . . . 0.0 110.367 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -47.57 164.21 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 110.286 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . -73.24 -106.13 0.07 OUTLIER Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.478 1.112 . . . . 0.0 110.978 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -171.47 66.38 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 0.765 . . . . 0.0 109.264 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 9.9 p90 -41.97 153.75 0.06 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 111.002 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 9.1 m 61.64 157.9 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.469 1.105 . . . . 0.0 110.006 179.958 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 2.5 t -165.26 95.61 0.67 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.123 . . . . 0.0 109.992 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 4.5 p80 -68.55 120.22 14.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.438 1.086 . . . . 0.0 109.577 -179.966 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 6.1 t0 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 109.316 -179.994 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 34.3 ttp . . . . . 0 N--CA 1.453 -0.317 0 CA-C-O 120.464 0.173 . . . . 0.0 111.023 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 2.3 tt0 -60.71 134.42 57.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 110.293 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 2.6 t -99.01 149.96 5.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.108 . . . . 0.0 109.31 179.96 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -44.65 155.12 0.11 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.529 1.143 . . . . 0.0 109.33 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 2.3 ttt -113.53 146.82 39.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.45 1.094 . . . . 0.0 111.02 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 1.7 p -79.48 -168.46 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 109.257 -179.958 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 66.9 105.99 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.537 1.148 . . . . 0.0 109.956 179.965 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.407 ' O ' ' O ' ' A' ' 9' ' ' GLU . . . -76.84 92.17 3.6 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.114 . . . . 0.0 109.322 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . 0.495 ' CG ' ' N ' ' A' ' 10' ' ' SER . 25.3 tt0 57.06 159.76 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.444 1.09 . . . . 0.0 110.303 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' SER . . . . . 0.495 ' N ' ' CG ' ' A' ' 9' ' ' GLU . 13.1 t -166.38 143.75 5.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.468 1.105 . . . . 0.0 110.022 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER 179.43 114.95 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.526 1.141 . . . . 0.0 110.018 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -169.51 -58.81 0.03 OUTLIER Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.51 1.131 . . . . 0.0 111.028 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 1.8 t 72.31 65.43 0.13 Allowed 'General case' 0 C--N 1.325 -0.459 0 N-CA-C 108.29 -1.004 . . . . 0.0 108.29 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -97.8 24.31 7.0 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.514 1.134 . . . . 0.0 109.379 179.944 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 12.6 p -119.29 70.7 0.84 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.442 1.089 . . . . 0.0 110.052 179.957 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -123.68 62.15 1.06 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.453 1.096 . . . . 0.0 109.578 -179.947 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 3.1 mtt -50.87 157.34 1.39 Allowed Pre-proline 0 C--N 1.326 -0.448 0 O-C-N 124.489 1.118 . . . . 0.0 110.983 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 -178.05 3.9 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.51 1.795 . . . . 0.0 111.018 180.0 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 5.0 t80 -38.61 107.81 0.07 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.537 1.148 . . . . 0.0 111.013 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -158.73 -106.29 0.22 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.505 1.128 . . . . 0.0 110.996 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 63.7 m-85 -84.35 45.8 1.15 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.485 0.756 . . . . 0.0 111.028 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -74.16 -54.87 6.86 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 0.0 109.263 -179.963 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -89.93 15.87 9.19 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.496 1.123 . . . . 0.0 109.353 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 10.7 mm-40 -87.16 -1.89 58.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.453 1.096 . . . . 0.0 110.292 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.68 -20.46 61.01 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.12 . . . . 0.0 109.332 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -72.25 -31.2 65.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 0.0 110.27 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.401 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -70.04 -30.96 68.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 109.322 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.98 -30.95 71.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.132 . . . . 0.0 110.303 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 8.4 mt-10 -80.99 -25.2 37.45 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.588 1.18 . . . . 0.0 110.297 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 6.4 mtt180 -90.19 -28.78 18.66 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.135 . . . . 0.0 110.32 179.955 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.401 ' N ' ' O ' ' A' ' 27' ' ' ALA . 18.3 mt-10 -66.19 -27.41 67.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.464 1.103 . . . . 0.0 110.296 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.9 mtt180 -59.42 -30.34 68.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 110.277 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -90.08 -13.86 34.99 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.474 1.109 . . . . 0.0 109.307 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.18 4.69 22.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.58 1.175 . . . . 0.0 109.34 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 3.5 t-160 -90.49 -12.22 37.93 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 109.586 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 3.1 m -90.07 -19.92 23.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 109.973 -179.968 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 2.8 ttm180 -90.02 11.97 19.06 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.463 1.102 . . . . 0.0 110.285 179.955 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -84.04 -58.31 2.83 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.516 1.135 . . . . 0.0 109.331 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -66.31 155.94 35.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.455 1.097 . . . . 0.0 109.266 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . 0.458 ' O ' ' N ' ' A' ' 42' ' ' ALA . . . -88.87 -65.42 1.02 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.462 1.102 . . . . 0.0 109.344 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . 0.422 ' C ' ' O ' ' A' ' 40' ' ' ALA . . . -38.99 98.0 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.461 1.101 . . . . 0.0 109.27 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.458 ' N ' ' O ' ' A' ' 40' ' ' ALA . . . -101.93 -75.49 0.59 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.562 1.164 . . . . 0.0 109.258 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -54.2 -19.6 5.43 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 109.281 -179.941 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -91.1 -30.53 4.85 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.489 1.118 . . . . 0.0 109.311 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -43.34 -60.27 1.77 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.484 1.115 . . . . 0.0 109.318 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -66.0 -57.21 8.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 0.0 109.266 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -58.68 -170.66 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.301 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 46.7 m 62.75 62.75 1.04 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 110.397 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -49.23 134.31 18.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 109.298 179.96 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -84.84 50.03 1.84 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.485 1.116 . . . . 0.0 109.322 179.941 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 51' ' ' VAL . . . . . 0.493 ' O ' ' CG1' ' A' ' 51' ' ' VAL . 3.5 p -127.65 52.23 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.506 1.129 . . . . 0.0 109.333 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 32.5 tt0 -41.5 143.76 0.44 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 0.0 110.274 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 81.2 92.98 0.49 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.503 1.127 . . . . 0.0 110.955 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 63.5 m -154.0 142.7 20.9 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 0.78 . . . . 0.0 110.376 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . 113.48 149.74 10.4 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.487 1.117 . . . . 0.0 110.998 179.961 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 139.68 106.63 0.69 Allowed Glycine 0 CA--C 1.529 0.968 0 N-CA-C 110.997 -0.841 . . . . 0.0 110.997 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -179.93 143.65 0.18 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.456 0.739 . . . . 0.0 109.987 179.954 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . -148.79 179.5 25.56 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.527 1.142 . . . . 0.0 111.0 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -122.67 -142.42 6.18 Favored Glycine 0 CA--C 1.53 1.007 0 N-CA-C 110.95 -0.86 . . . . 0.0 110.95 -179.959 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -148.53 -174.2 20.02 Favored Glycine 0 CA--C 1.529 0.951 0 N-CA-C 111.018 -0.833 . . . . 0.0 111.018 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.01 167.3 27.33 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.454 1.765 . . . . 0.0 110.96 -179.964 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 62' ' ' HIS . . . . . 0.403 ' O ' ' C ' ' A' ' 63' ' ' HIS . 1.8 t-160 -92.4 69.96 5.07 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.518 1.136 . . . . 0.0 109.567 -179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 63' ' ' HIS . . . . . 0.403 ' C ' ' O ' ' A' ' 62' ' ' HIS . 0.0 OUTLIER -39.82 155.01 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 109.622 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . 0.536 ' O ' ' CG ' ' A' ' 65' ' ' HIS . 86.4 t60 59.42 102.96 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 0.0 109.609 179.978 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . 0.536 ' CG ' ' O ' ' A' ' 64' ' ' HIS . 0.9 OUTLIER 161.41 93.96 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.52 1.137 . . . . 0.0 109.608 -179.973 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -120.3 178.6 4.58 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.14 . . . . 0.0 110.276 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 21.9 m -59.6 174.34 0.46 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 0.0 110.421 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 5.5 ttt180 59.23 102.67 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.522 1.138 . . . . 0.0 110.305 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . -129.46 58.94 0.7 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.471 1.107 . . . . 0.0 111.04 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -172.07 100.15 0.17 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 0.77 . . . . 0.0 109.279 -179.971 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 35.1 p90 -98.52 42.38 1.1 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 0.0 110.984 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 37.6 m -109.56 158.77 17.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 110.004 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 62.57 130.45 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.107 . . . . 0.0 110.028 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 10.1 m170 -106.17 126.02 51.71 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.516 1.135 . . . . 0.0 109.637 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.512 1.132 . . . . 0.0 109.306 -179.946 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 CA-C-O 120.505 0.193 . . . . 0.0 111.01 . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 1.3 pt-20 -48.83 170.27 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.477 1.111 . . . . 0.0 110.302 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . 0.405 HG13 ' N ' ' A' ' 4' ' ' ALA . 59.1 t -83.91 161.47 3.28 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.476 1.11 . . . . 0.0 109.263 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . 0.405 ' N ' HG13 ' A' ' 3' ' ' VAL . . . -67.26 89.8 0.21 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.496 1.123 . . . . 0.0 109.239 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -153.49 85.67 1.2 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.533 1.146 . . . . 0.0 110.985 179.946 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . 0.4 HG13 ' N ' ' A' ' 7' ' ' SER . 1.7 p -104.86 -168.47 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.324 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' SER . . . . . 0.4 ' N ' HG13 ' A' ' 6' ' ' VAL . 10.2 m -161.53 83.19 0.61 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.143 . . . . 0.0 109.965 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -74.96 68.22 1.77 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.498 1.124 . . . . 0.0 109.265 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 6.6 tt0 -162.12 157.23 23.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 110.269 179.957 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 2.4 m -122.21 77.98 1.45 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 0.0 110.007 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 176.54 109.1 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.513 1.133 . . . . 0.0 110.016 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -105.07 -124.58 5.42 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.509 1.131 . . . . 0.0 111.025 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 2.4 t -160.64 67.0 0.32 Allowed 'General case' 0 C--N 1.324 -0.51 0 N-CA-C 108.298 -1.001 . . . . 0.0 108.298 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -110.25 24.3 13.18 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.525 1.141 . . . . 0.0 109.266 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -177.47 100.42 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.114 . . . . 0.0 109.975 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 4.2 p80 -109.52 55.88 0.63 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.498 1.123 . . . . 0.0 109.59 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' MET . . . . . 0.473 ' N ' ' CD ' ' A' ' 18' ' ' PRO . 2.7 mtp -70.64 -51.99 11.37 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.519 1.137 . . . . 0.0 110.96 -179.972 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' PRO . . . . . 0.473 ' CD ' ' N ' ' A' ' 17' ' ' MET . 18.2 Cg_endo -75.02 177.75 8.19 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.486 1.782 . . . . 0.0 111.007 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 6.0 m-85 -53.42 169.45 0.12 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.118 . . . . 0.0 111.018 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -158.67 -106.3 0.22 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.476 1.11 . . . . 0.0 111.003 180.0 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' TYR . . . . . 0.448 ' O ' ' NE2' ' A' ' 24' ' ' GLN . 3.9 m-85 -55.42 -20.27 11.79 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.469 0.747 . . . . 0.0 111.01 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -82.58 -15.5 51.97 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.465 1.103 . . . . 0.0 109.267 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -90.05 16.3 8.6 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.573 1.171 . . . . 0.0 109.284 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . 0.448 ' NE2' ' O ' ' A' ' 21' ' ' TYR . 0.4 OUTLIER -75.09 -1.88 24.96 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.556 1.16 . . . . 0.0 110.296 179.981 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.5 -20.36 59.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.117 . . . . 0.0 109.275 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.8 ttm180 -72.38 -31.12 65.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.534 1.146 . . . . 0.0 110.319 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.413 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -70.21 -30.88 68.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.116 . . . . 0.0 109.303 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.0 -31.02 71.35 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 0.0 110.286 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -80.92 -25.21 37.64 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.553 1.158 . . . . 0.0 110.261 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -90.17 -28.87 18.62 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 110.295 -179.966 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.413 ' N ' ' O ' ' A' ' 27' ' ' ALA . 0.3 OUTLIER -58.24 -26.11 62.51 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.441 1.088 . . . . 0.0 110.285 179.988 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.45 -30.02 68.21 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.466 1.104 . . . . 0.0 110.302 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -89.91 -13.8 35.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 109.277 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.27 4.76 22.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.112 . . . . 0.0 109.29 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -90.51 -12.23 37.85 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 109.614 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 37.2 m -89.99 -19.94 23.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 110.037 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.09 11.89 17.23 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 0.0 110.322 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -89.97 54.3 2.78 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.521 1.138 . . . . 0.0 109.309 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -41.15 133.39 2.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.14 . . . . 0.0 109.342 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . 0.447 ' O ' ' N ' ' A' ' 42' ' ' ALA . . . -40.79 -63.19 0.69 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.538 1.149 . . . . 0.0 109.291 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . 0.421 ' C ' ' O ' ' A' ' 40' ' ' ALA . . . -39.01 98.02 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.526 1.141 . . . . 0.0 109.277 -179.973 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 40' ' ' ALA . . . -104.92 -74.67 0.64 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.45 1.094 . . . . 0.0 109.314 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -54.38 -19.52 5.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.446 1.091 . . . . 0.0 109.301 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -90.81 -30.5 4.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 109.342 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -42.88 -56.18 3.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 109.282 -179.96 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -70.37 -49.54 48.12 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.547 1.154 . . . . 0.0 109.281 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -58.64 178.52 0.11 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 109.299 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 48' ' ' THR . . . . . 0.463 ' CG2' ' O ' ' A' ' 48' ' ' THR . 1.1 t 38.79 32.0 0.05 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.429 1.081 . . . . 0.0 110.414 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -48.13 -83.3 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.533 1.146 . . . . 0.0 109.289 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -84.9 50.11 1.86 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.138 . . . . 0.0 109.268 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 72.0 t -152.14 61.34 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.292 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 1.7 tt0 -108.5 -179.48 3.89 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.546 1.154 . . . . 0.0 110.262 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -49.33 -63.09 4.26 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.471 1.107 . . . . 0.0 111.021 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 11.4 p 38.9 59.44 1.61 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 0.775 . . . . 0.0 110.401 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -132.48 62.36 0.64 Allowed Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.497 1.123 . . . . 0.0 111.02 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -139.45 -154.09 6.26 Favored Glycine 0 CA--C 1.53 1.002 0 N-CA-C 110.985 -0.846 . . . . 0.0 110.985 -179.928 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 75.0 m -131.07 155.91 46.09 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 0.776 . . . . 0.0 109.952 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . -163.18 100.83 0.18 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.485 1.115 . . . . 0.0 111.013 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 151.17 163.98 11.76 Favored Glycine 0 CA--C 1.53 1.012 0 N-CA-C 110.961 -0.856 . . . . 0.0 110.961 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -169.85 164.05 37.49 Favored Glycine 0 CA--C 1.53 0.979 0 N-CA-C 110.979 -0.848 . . . . 0.0 110.979 -179.957 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 -178.68 4.34 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.488 1.783 . . . . 0.0 111.002 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 62' ' ' HIS . . . . . . . . . . . . . 4.4 t-80 -133.51 123.14 24.68 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 0.0 109.573 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 3.4 t-80 -39.79 147.11 0.09 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.479 1.112 . . . . 0.0 109.613 179.956 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . 0.509 ' O ' ' CB ' ' A' ' 65' ' ' HIS . 0.3 OUTLIER -169.26 146.05 3.46 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.512 1.132 . . . . 0.0 109.551 -179.978 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . 0.509 ' CB ' ' O ' ' A' ' 64' ' ' HIS . 0.4 OUTLIER 161.38 116.07 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 109.604 179.991 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -59.56 174.83 0.4 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.444 1.09 . . . . 0.0 110.279 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -65.73 175.93 1.73 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 0.0 110.359 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 39.7 ttt180 179.98 126.98 0.08 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 0.0 110.333 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . -104.46 -80.91 1.44 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.525 1.141 . . . . 0.0 110.973 -179.95 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . 58.94 78.1 0.27 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 0.778 . . . . 0.0 109.323 -179.957 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 14.3 t80 -133.84 148.0 51.26 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.532 1.145 . . . . 0.0 110.984 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 89.9 p -75.97 102.47 5.62 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 109.986 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 18.1 p -82.99 136.27 34.57 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.481 1.113 . . . . 0.0 110.013 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 8.7 t60 66.27 140.56 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.53 1.144 . . . . 0.0 109.601 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.5 1.125 . . . . 0.0 109.297 -179.989 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.332 0 CA-C-O 120.534 0.207 . . . . 0.0 110.981 . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -122.8 130.9 53.45 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 110.347 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 21.2 t -51.26 158.98 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 109.271 -179.963 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -81.99 165.59 20.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 109.279 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -119.32 145.78 45.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 0.0 111.035 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 1.7 p -105.14 -168.48 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 0.0 109.29 -179.939 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 22.0 p -148.34 123.63 10.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 110.016 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -88.47 86.91 7.12 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.447 1.092 . . . . 0.0 109.322 179.952 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -44.44 168.43 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.463 1.102 . . . . 0.0 110.321 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 38.6 p -176.46 157.22 1.64 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 109.961 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 27.1 t -179.12 147.13 0.33 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.523 1.139 . . . . 0.0 109.993 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 94.07 151.29 28.01 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.51 1.131 . . . . 0.0 110.965 179.954 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 27.8 p -138.3 55.74 1.75 Allowed 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 108.348 -0.982 . . . . 0.0 108.348 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.2 m-80 -97.66 24.35 6.84 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.145 . . . . 0.0 109.252 -179.952 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 59.5 p 178.16 103.72 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.138 . . . . 0.0 110.021 179.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' HIS . . . . . 0.407 ' O ' ' N ' ' A' ' 18' ' ' PRO . 6.2 t-160 -145.61 73.91 1.37 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 109.601 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 13.7 mmt -36.99 97.85 0.14 Allowed Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 110.971 -179.939 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' PRO . . . . . 0.407 ' N ' ' O ' ' A' ' 16' ' ' HIS . 18.5 Cg_endo -74.97 -166.59 0.35 Allowed 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.472 1.775 . . . . 0.0 111.044 179.948 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 6.0 p90 -46.91 174.68 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.498 1.124 . . . . 0.0 110.984 -179.975 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 76.9 -1.83 61.82 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.496 1.123 . . . . 0.0 110.961 179.943 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' TYR . . . . . 0.427 ' CD1' ' C ' ' A' ' 21' ' ' TYR . 9.6 p90 -76.7 -13.7 60.02 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.518 0.776 . . . . 0.0 110.976 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -74.32 -37.27 63.64 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.554 1.159 . . . . 0.0 109.308 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -73.37 -5.35 39.21 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.474 1.109 . . . . 0.0 109.308 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 7.7 mm-40 -88.95 -1.74 58.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.567 1.167 . . . . 0.0 110.296 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.9 -20.72 62.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.11 . . . . 0.0 109.279 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.21 -30.88 65.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 0.0 110.355 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.35 -30.88 67.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.528 1.142 . . . . 0.0 109.281 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.04 -30.94 71.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 110.283 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -81.0 -25.17 37.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 0.0 110.322 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 28.4 mtm180 -90.21 -28.86 18.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.112 . . . . 0.0 110.323 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 6.3 mt-10 -59.88 -26.67 66.06 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.505 1.128 . . . . 0.0 110.321 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.2 ttt85 -59.41 -30.24 68.32 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.554 1.159 . . . . 0.0 110.301 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -90.04 -13.82 35.16 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.137 . . . . 0.0 109.274 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.22 4.7 22.47 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.5 1.125 . . . . 0.0 109.319 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 1.0 OUTLIER -90.55 -12.14 38.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 109.604 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 30.3 m -90.05 -20.06 23.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 110.016 179.942 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.97 11.88 19.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 110.29 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -89.27 52.15 2.3 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.445 1.09 . . . . 0.0 109.281 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -76.61 61.54 1.81 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.308 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . 0.49 ' O ' ' CB ' ' A' ' 41' ' ' ALA . . . -88.77 -62.56 1.46 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 0.0 109.321 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . 0.49 ' CB ' ' O ' ' A' ' 40' ' ' ALA . . . 161.99 57.54 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.466 1.104 . . . . 0.0 109.337 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.451 ' O ' ' N ' ' A' ' 45' ' ' ALA . . . -85.03 -60.21 2.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.133 . . . . 0.0 109.251 -179.943 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -47.88 -24.03 0.91 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 109.325 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . 0.415 ' N ' ' C ' ' A' ' 42' ' ' ALA . 0.9 OUTLIER -96.34 -31.14 3.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.552 1.157 . . . . 0.0 109.309 179.992 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . 0.451 ' N ' ' O ' ' A' ' 42' ' ' ALA . . . -41.06 -61.19 1.03 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 109.278 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -56.14 -60.0 4.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.13 . . . . 0.0 109.336 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.508 ' O ' ' CB ' ' A' ' 48' ' ' THR . . . -62.54 -176.54 0.11 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.131 . . . . 0.0 109.297 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 48' ' ' THR . . . . . 0.508 ' CB ' ' O ' ' A' ' 47' ' ' ALA . 0.1 OUTLIER 165.75 134.82 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.479 1.112 . . . . 0.0 110.401 -179.987 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -49.34 176.69 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.461 1.101 . . . . 0.0 109.289 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . 0.491 ' O ' ' CG1' ' A' ' 51' ' ' VAL . . . -84.86 50.1 1.86 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.48 1.113 . . . . 0.0 109.313 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 51' ' ' VAL . . . . . 0.491 ' CG1' ' O ' ' A' ' 50' ' ' ALA . 11.0 p 46.27 52.08 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.136 . . . . 0.0 109.33 179.964 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 1.1 tp10 -73.1 153.4 40.81 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.543 1.152 . . . . 0.0 110.309 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -175.01 -63.12 0.05 OUTLIER Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.56 1.162 . . . . 0.0 110.978 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 25.9 m 58.8 70.69 0.63 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.458 0.74 . . . . 0.0 110.424 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -92.25 109.4 3.75 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.515 1.134 . . . . 0.0 111.001 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 115.0 -84.05 0.35 Allowed Glycine 0 CA--C 1.53 1.017 0 N-CA-C 110.997 -0.841 . . . . 0.0 110.997 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 64.79 138.76 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 0.755 . . . . 0.0 110.013 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . 148.52 -128.22 2.76 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.468 1.105 . . . . 0.0 111.016 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 100.17 -104.68 2.85 Favored Glycine 0 CA--C 1.53 0.997 0 N-CA-C 110.977 -0.849 . . . . 0.0 110.977 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 51.38 89.61 0.01 OUTLIER Glycine 0 CA--C 1.529 0.947 0 N-CA-C 111.015 -0.834 . . . . 0.0 111.015 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 75.23 3.74 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.425 1.75 . . . . 0.0 111.004 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 62' ' ' HIS . . . . . . . . . . . . . 1.2 t-80 -83.6 91.83 7.52 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.543 1.152 . . . . 0.0 109.608 179.971 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -39.85 -65.75 0.37 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.465 1.103 . . . . 0.0 109.589 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . 0.518 ' O ' ' CB ' ' A' ' 65' ' ' HIS . 17.8 t-80 65.04 145.8 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.118 . . . . 0.0 109.636 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . 0.518 ' CB ' ' O ' ' A' ' 64' ' ' HIS . 2.2 p80 161.42 151.46 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.533 1.146 . . . . 0.0 109.579 179.964 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -133.2 -178.4 4.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 110.275 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 23.9 m -159.6 171.46 19.59 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.524 1.14 . . . . 0.0 110.348 -179.975 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -179.69 116.18 0.06 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 110.278 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . -109.92 -75.01 0.81 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.503 1.127 . . . . 0.0 110.991 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -162.73 100.71 1.02 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.473 0.749 . . . . 0.0 109.327 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 3.2 t80 -78.98 125.31 29.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.541 1.15 . . . . 0.0 110.985 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 71.79 168.06 0.31 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 109.997 -179.965 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 56.43 167.67 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.122 . . . . 0.0 109.992 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 2.8 m170 -99.13 143.58 29.24 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.126 . . . . 0.0 109.582 -179.975 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 73.2 m-20 . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.481 1.113 . . . . 0.0 109.341 -179.988 . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 CA-C-O 120.487 0.184 . . . . 0.0 111.014 . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 40.0 tt0 -117.85 77.19 1.12 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 110.325 179.976 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 11.9 t -77.19 160.0 4.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.506 1.129 . . . . 0.0 109.317 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -81.7 80.11 8.1 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.553 1.158 . . . . 0.0 109.328 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -90.23 162.11 15.38 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.498 1.124 . . . . 0.0 110.972 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 1.7 p -64.65 -168.39 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.427 1.079 . . . . 0.0 109.264 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 78.7 p -82.86 168.17 17.35 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 109.967 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -80.73 67.6 6.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 109.301 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 7.2 pt-20 -38.95 152.65 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 110.327 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 59.6 m -92.51 -58.68 2.28 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.5 1.125 . . . . 0.0 109.991 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 85.9 p 39.96 80.39 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.427 1.079 . . . . 0.0 110.024 -179.94 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 158.83 -60.16 0.32 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.476 1.11 . . . . 0.0 110.976 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 69.57 66.44 0.25 Allowed 'General case' 0 C--N 1.326 -0.452 0 N-CA-C 108.326 -0.99 . . . . 0.0 108.326 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.9 m-20 -93.18 24.33 3.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.542 1.151 . . . . 0.0 109.313 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 6.3 t 66.36 78.65 0.26 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.441 1.088 . . . . 0.0 109.981 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -178.28 80.62 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 109.587 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -56.54 163.65 2.5 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.125 . . . . 0.0 111.018 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 176.04 10.45 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.532 1.806 . . . . 0.0 111.014 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 1.4 m-85 -42.0 98.49 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 111.021 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . 0.435 ' O ' ' N ' ' A' ' 24' ' ' GLN . . . -158.73 -106.3 0.22 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.51 1.131 . . . . 0.0 110.995 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 0.8 OUTLIER -40.9 -39.91 1.25 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 0.774 . . . . 0.0 110.979 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -66.91 -48.22 69.34 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.308 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . 0.402 ' N ' ' O ' ' A' ' 20' ' ' GLY . . . -74.68 -5.28 42.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.137 . . . . 0.0 109.288 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . 0.435 ' N ' ' O ' ' A' ' 20' ' ' GLY . 2.6 mm-40 -87.89 -1.9 58.27 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 110.267 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.71 -20.48 61.23 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.291 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -72.23 -31.17 65.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 110.331 179.948 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.11 -30.93 68.26 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.561 1.163 . . . . 0.0 109.308 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.9 -31.0 71.26 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 110.295 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -81.0 -25.18 37.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.106 . . . . 0.0 110.272 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 4.7 mtp85 -90.21 -28.8 18.63 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 110.285 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -61.35 -18.86 60.66 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 110.283 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.58 -27.77 66.56 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.143 . . . . 0.0 110.292 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -89.76 -13.79 36.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 109.319 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.29 4.76 22.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 109.298 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -90.49 -12.26 37.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.105 . . . . 0.0 109.631 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 70.8 m -90.04 -20.0 23.73 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.5 1.125 . . . . 0.0 110.014 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.0 11.98 18.96 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.564 1.165 . . . . 0.0 110.284 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -88.95 -54.52 4.09 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.469 1.106 . . . . 0.0 109.325 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -78.65 64.01 3.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.123 . . . . 0.0 109.284 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -85.01 -63.66 1.29 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . 71.37 50.84 0.27 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.147 . . . . 0.0 109.364 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.448 ' O ' ' N ' ' A' ' 45' ' ' ALA . . . -110.36 -79.32 0.58 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.505 1.128 . . . . 0.0 109.364 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -49.82 -22.65 1.52 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.117 . . . . 0.0 109.335 179.955 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -92.79 -31.07 4.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.523 1.139 . . . . 0.0 109.279 180.0 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 42' ' ' ALA . . . -46.25 -59.9 2.63 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.467 1.104 . . . . 0.0 109.309 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -59.07 -45.77 89.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 109.271 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.503 ' O ' ' CB ' ' A' ' 48' ' ' THR . . . -59.54 -167.03 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.495 1.122 . . . . 0.0 109.258 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 48' ' ' THR . . . . . 0.503 ' CB ' ' O ' ' A' ' 47' ' ' ALA . 0.9 OUTLIER 165.53 142.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 110.427 -179.96 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -43.46 102.2 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.453 1.095 . . . . 0.0 109.289 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -84.86 49.98 1.83 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.52 1.137 . . . . 0.0 109.275 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 51' ' ' VAL . . . . . 0.485 ' O ' ' CG1' ' A' ' 51' ' ' VAL . 3.5 p -127.63 52.24 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.553 1.158 . . . . 0.0 109.281 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 1.2 tp10 -108.03 145.94 33.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 0.0 110.366 179.934 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -134.74 -98.39 0.59 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.544 1.153 . . . . 0.0 110.969 -179.939 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 13.6 t -173.09 168.19 4.82 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 0.755 . . . . 0.0 110.365 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -62.42 -123.93 0.01 OUTLIER Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.52 1.137 . . . . 0.0 110.997 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -92.29 112.49 4.23 Favored Glycine 0 CA--C 1.53 1.014 0 N-CA-C 110.989 -0.845 . . . . 0.0 110.989 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 3.6 m -137.95 129.24 27.66 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.53 0.782 . . . . 0.0 110.039 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . -178.5 161.65 28.4 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.502 1.126 . . . . 0.0 110.983 -179.945 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -165.08 -134.2 1.62 Allowed Glycine 0 CA--C 1.53 1.026 0 N-CA-C 111.022 -0.831 . . . . 0.0 111.022 179.962 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 133.28 168.4 11.9 Favored Glycine 0 CA--C 1.53 1.031 0 N-CA-C 111.023 -0.831 . . . . 0.0 111.023 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 123.3 7.78 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.511 1.795 . . . . 0.0 110.958 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 62' ' ' HIS . . . . . . . . . . . . . 3.2 p-80 -141.18 170.57 15.49 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.47 1.106 . . . . 0.0 109.622 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER 50.46 97.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 109.622 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . 0.409 ' O ' ' C ' ' A' ' 65' ' ' HIS . 7.7 m170 -116.24 89.52 3.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 109.588 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . 0.409 ' C ' ' O ' ' A' ' 64' ' ' HIS . 0.9 OUTLIER -38.39 121.74 1.02 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 0.0 109.6 179.964 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -54.48 -179.63 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 0.0 110.338 179.942 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -65.69 124.43 22.37 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.491 1.119 . . . . 0.0 110.358 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -55.82 154.61 6.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 0.0 110.256 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . 136.81 94.13 0.37 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.497 1.123 . . . . 0.0 111.008 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -136.42 75.76 1.56 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.479 0.752 . . . . 0.0 109.32 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 14.8 t80 -167.34 151.58 6.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.533 1.145 . . . . 0.0 110.99 -179.957 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 70.1 p -168.15 139.21 2.76 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.55 1.156 . . . . 0.0 109.978 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 90.6 p -174.04 139.28 0.64 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.519 1.137 . . . . 0.0 110.011 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -153.0 91.78 1.57 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.5 1.125 . . . . 0.0 109.587 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.552 1.157 . . . . 0.0 109.32 179.97 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.339 0 CA-C-O 120.505 0.193 . . . . 0.0 111.025 . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -99.5 75.28 1.95 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.104 . . . . 0.0 110.279 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . 0.484 ' CG1' ' N ' ' A' ' 4' ' ' ALA . 0.4 OUTLIER 47.88 -173.94 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 0.0 109.294 179.966 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . 0.484 ' N ' ' CG1' ' A' ' 3' ' ' VAL . . . -83.46 121.89 27.79 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.466 1.103 . . . . 0.0 109.284 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -61.15 144.54 53.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.127 . . . . 0.0 110.987 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 3.5 t -80.63 161.22 3.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.537 1.148 . . . . 0.0 109.325 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 55.02 85.63 0.06 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.116 . . . . 0.0 110.004 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -71.09 94.6 1.14 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.479 1.112 . . . . 0.0 109.289 -179.958 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 16.2 tt0 -161.45 148.39 14.59 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.515 1.134 . . . . 0.0 110.349 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -149.03 -58.24 0.21 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.521 1.138 . . . . 0.0 109.994 -179.973 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 11.9 p -163.87 93.4 0.72 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 110.005 -179.966 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 63.02 67.08 2.22 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.508 1.13 . . . . 0.0 110.989 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -162.37 66.35 0.23 Allowed 'General case' 0 C--N 1.325 -0.479 0 N-CA-C 108.279 -1.008 . . . . 0.0 108.279 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -100.77 24.3 9.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 109.309 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 23.6 m 61.1 99.4 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 0.0 109.972 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -129.45 67.54 1.44 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 0.0 109.649 179.958 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' MET . . . . . 0.476 ' N ' ' CD ' ' A' ' 18' ' ' PRO . 0.0 OUTLIER -69.97 -51.99 13.78 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 111.0 -179.976 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' PRO . . . . . 0.476 ' CD ' ' N ' ' A' ' 17' ' ' MET . 18.4 Cg_endo -75.0 170.17 21.0 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.475 1.777 . . . . 0.0 111.009 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' TYR . . . . . 0.423 ' CD2' ' CD2' ' A' ' 21' ' ' TYR . 5.2 t80 -57.05 172.72 0.26 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 0.0 111.003 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -70.23 -4.73 51.47 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.5 1.125 . . . . 0.0 110.969 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' TYR . . . . . 0.423 ' CD2' ' CD2' ' A' ' 19' ' ' TYR . 8.3 m-85 -68.42 -15.56 63.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 0.764 . . . . 0.0 111.031 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -80.7 2.33 26.42 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.463 1.102 . . . . 0.0 109.321 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -90.01 15.92 9.21 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.498 1.124 . . . . 0.0 109.293 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 30.8 mm100 -90.02 -1.75 58.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 110.298 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.79 -20.58 61.77 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 109.266 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.17 -31.18 65.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 110.309 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.418 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -70.13 -30.94 68.24 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.56 1.162 . . . . 0.0 109.304 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -61.97 -30.93 71.26 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.526 1.141 . . . . 0.0 110.33 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 18.8 mt-10 -80.99 -25.2 37.45 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.514 1.134 . . . . 0.0 110.291 179.97 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.19 -28.82 18.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.102 . . . . 0.0 110.323 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.418 ' N ' ' O ' ' A' ' 27' ' ' ALA . 1.3 tt0 -65.8 -26.49 67.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.146 . . . . 0.0 110.267 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 2.9 tmt_? -59.38 -30.13 68.21 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.477 1.11 . . . . 0.0 110.32 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -89.94 -13.8 35.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.463 1.102 . . . . 0.0 109.302 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.3 4.78 22.39 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.485 1.115 . . . . 0.0 109.321 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 2.1 t-80 -90.52 -12.23 37.81 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.543 1.152 . . . . 0.0 109.613 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 9.6 t -90.07 -19.99 23.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 110.01 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.02 11.95 19.11 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 110.364 179.928 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -86.49 -49.08 7.85 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.538 1.149 . . . . 0.0 109.286 179.96 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -54.03 -21.52 8.49 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.545 1.153 . . . . 0.0 109.317 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . 0.515 ' O ' ' CB ' ' A' ' 41' ' ' ALA . . . -48.59 -83.65 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.523 1.139 . . . . 0.0 109.331 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . 0.515 ' CB ' ' O ' ' A' ' 40' ' ' ALA . . . 161.95 72.19 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.537 1.148 . . . . 0.0 109.338 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.441 ' O ' ' N ' ' A' ' 45' ' ' ALA . . . -118.96 -72.09 0.7 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 -179.933 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -50.47 -22.15 1.79 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.571 1.17 . . . . 0.0 109.362 179.956 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . 0.418 ' O ' ' N ' ' A' ' 47' ' ' ALA . 0.9 OUTLIER -91.23 -30.96 4.85 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.517 1.135 . . . . 0.0 109.265 -179.997 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . 0.441 ' N ' ' O ' ' A' ' 42' ' ' ALA . . . -47.66 -34.38 7.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.134 . . . . 0.0 109.321 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -87.06 -29.05 22.2 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 109.297 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.418 ' N ' ' O ' ' A' ' 44' ' ' VAL . . . -90.17 18.13 6.28 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.556 1.16 . . . . 0.0 109.331 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 6.9 m 39.38 91.17 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.46 1.1 . . . . 0.0 110.393 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -43.56 105.05 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.457 1.098 . . . . 0.0 109.296 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . 0.49 ' O ' ' CG1' ' A' ' 51' ' ' VAL . . . -84.86 50.04 1.85 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 109.279 -179.975 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 51' ' ' VAL . . . . . 0.49 ' CG1' ' O ' ' A' ' 50' ' ' ALA . 10.9 p 46.27 52.13 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.541 1.15 . . . . 0.0 109.297 179.948 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -91.61 152.2 20.37 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.099 . . . . 0.0 110.314 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 161.11 94.54 0.1 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.568 1.168 . . . . 0.0 110.97 -179.946 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 55.9 p -139.1 170.87 15.19 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 0.765 . . . . 0.0 110.404 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -152.77 -170.55 19.27 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.517 1.136 . . . . 0.0 110.941 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -178.93 174.2 46.34 Favored Glycine 0 CA--C 1.53 1.025 0 N-CA-C 110.982 -0.847 . . . . 0.0 110.982 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 37.2 m -162.79 170.58 18.08 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.501 0.765 . . . . 0.0 109.985 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . -148.48 -175.98 21.51 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.535 1.147 . . . . 0.0 110.986 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 165.61 -159.99 33.3 Favored Glycine 0 CA--C 1.53 0.97 0 N-CA-C 110.991 -0.843 . . . . 0.0 110.991 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 126.48 92.83 0.85 Allowed Glycine 0 CA--C 1.53 0.983 0 N-CA-C 110.986 -0.846 . . . . 0.0 110.986 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.94 171.05 19.07 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.451 1.763 . . . . 0.0 111.002 179.942 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 62' ' ' HIS . . . . . . . . . . . . . 55.5 p-80 -143.98 163.27 33.97 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.451 1.094 . . . . 0.0 109.561 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 18.9 m-70 -41.28 157.72 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.149 . . . . 0.0 109.563 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 5.1 m170 -121.96 61.42 0.95 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.555 1.159 . . . . 0.0 109.613 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 17.8 p80 42.16 90.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 109.576 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 7.6 pm0 -81.34 170.4 16.06 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 110.273 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 67' ' ' THR . . . . . 0.401 ' CG2' ' N ' ' A' ' 68' ' ' ARG . 23.7 m -159.62 171.5 19.49 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.146 . . . . 0.0 110.379 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . 0.401 ' N ' ' CG2' ' A' ' 67' ' ' THR . 0.1 OUTLIER -175.76 93.31 0.06 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 0.0 110.268 179.991 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . -52.68 -100.12 0.01 OUTLIER Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.491 1.119 . . . . 0.0 111.018 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . 62.51 133.72 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 0.766 . . . . 0.0 109.309 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -148.27 124.64 10.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.122 . . . . 0.0 110.976 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 90.2 p -80.14 153.67 28.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 110.013 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 2.0 t -79.31 169.81 17.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 109.99 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 16.8 p80 -140.66 141.84 35.0 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.522 1.139 . . . . 0.0 109.578 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 3.4 t70 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.101 . . . . 0.0 109.303 -179.967 . . . . . . . . 0 0 . 1 . 021 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.327 0 CA-C-O 120.461 0.172 . . . . 0.0 111.04 . . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 14.1 tt0 -166.63 95.32 0.53 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.52 1.138 . . . . 0.0 110.288 -179.993 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 53.2 t -133.5 162.58 39.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 109.276 -179.992 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -88.66 170.68 10.6 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 0.0 109.334 179.99 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -137.15 169.44 17.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.465 1.103 . . . . 0.0 111.039 179.989 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 17.7 t -133.57 165.44 32.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 109.253 -179.943 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 13.2 m -161.02 157.12 25.71 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.468 1.105 . . . . 0.0 109.957 -179.968 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -89.97 75.46 7.17 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.537 1.148 . . . . 0.0 109.346 179.938 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 2.6 pt-20 -38.96 157.86 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.458 1.099 . . . . 0.0 110.328 -179.999 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 69.4 m 40.84 90.66 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.13 . . . . 0.0 110.046 180.0 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 8.7 t 177.14 118.0 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.469 1.106 . . . . 0.0 109.979 -179.955 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -66.0 -134.39 0.02 OUTLIER Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.512 1.132 . . . . 0.0 111.033 179.978 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 1.6 t -119.71 58.9 0.88 Allowed 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.296 -1.001 . . . . 0.0 108.296 179.996 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -109.42 24.39 13.15 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.496 1.122 . . . . 0.0 109.31 -179.995 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 176.93 104.72 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.45 1.094 . . . . 0.0 110.0 179.988 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 1.6 p-80 -109.68 57.93 0.61 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.516 1.135 . . . . 0.0 109.606 179.974 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 17' ' ' MET . . . . . 0.486 ' N ' ' CD ' ' A' ' 18' ' ' PRO . 0.1 OUTLIER -76.33 -51.77 2.52 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.515 1.135 . . . . 0.0 111.002 179.989 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 18' ' ' PRO . . . . . 0.486 ' CD ' ' N ' ' A' ' 17' ' ' MET . 18.1 Cg_endo -75.03 -178.74 4.39 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.56 1.821 . . . . 0.0 110.956 -179.983 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 39.0 m-85 -37.92 113.36 0.27 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 110.965 -179.985 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -158.63 -106.26 0.22 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.521 1.138 . . . . 0.0 111.016 179.998 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 10.0 t80 -48.5 -42.29 32.49 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.553 0.796 . . . . 0.0 110.978 179.988 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -75.03 -24.99 58.4 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 109.275 -179.968 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -89.99 15.85 9.31 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 109.29 -179.962 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 24.9 mm-40 -75.53 -1.86 26.28 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 1.12 . . . . 0.0 110.308 179.99 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.75 -20.52 61.47 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 109.31 179.985 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 2.2 ttt180 -72.23 -31.2 65.61 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.436 1.085 . . . . 0.0 110.282 -179.99 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.411 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -70.08 -30.98 68.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.306 179.987 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 20.5 ttm-85 -61.91 -30.94 71.23 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 0.0 110.316 179.976 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 3.4 tt0 -81.03 -25.15 37.39 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.526 1.141 . . . . 0.0 110.32 179.986 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.21 -28.79 18.63 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.475 1.109 . . . . 0.0 110.332 179.943 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.411 ' N ' ' O ' ' A' ' 27' ' ' ALA . 0.1 OUTLIER -85.46 9.26 16.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.131 . . . . 0.0 110.289 179.971 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.78 -29.16 68.0 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 0.0 110.293 179.998 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.19 -13.81 37.48 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.432 1.083 . . . . 0.0 109.333 179.981 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.28 4.78 22.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.458 1.099 . . . . 0.0 109.272 -179.992 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 48.9 t-80 -90.56 -12.2 37.8 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 0.0 109.579 179.986 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 1.6 m -90.02 -20.02 23.74 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.545 1.153 . . . . 0.0 109.953 -179.985 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -89.97 11.9 19.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.435 1.084 . . . . 0.0 110.273 -179.978 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -65.77 -61.19 2.21 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 109.298 -179.971 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -88.32 89.33 7.95 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.435 1.084 . . . . 0.0 109.342 179.961 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . 0.457 ' O ' ' N ' ' A' ' 42' ' ' ALA . . . -64.8 -63.64 1.07 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.458 1.098 . . . . 0.0 109.316 179.997 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . 0.444 ' HB2' ' CG1' ' A' ' 44' ' ' VAL . . . -39.0 97.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.283 179.984 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.457 ' N ' ' O ' ' A' ' 40' ' ' ALA . . . -99.57 -73.46 0.63 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.105 . . . . 0.0 109.353 179.939 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -54.25 -19.57 5.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 109.304 179.969 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . 0.444 ' CG1' ' HB2' ' A' ' 41' ' ' ALA . 0.9 OUTLIER -90.7 -30.54 4.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.494 1.121 . . . . 0.0 109.298 179.985 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -46.37 -61.29 1.86 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 109.254 -179.959 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -64.02 -44.68 91.83 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 109.336 -179.998 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.526 ' O ' ' CG2' ' A' ' 48' ' ' THR . . . -69.17 -157.44 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.48 1.112 . . . . 0.0 109.251 -179.991 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 48' ' ' THR . . . . . 0.526 ' CG2' ' O ' ' A' ' 47' ' ' ALA . 1.1 p -162.92 -176.01 4.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 110.404 -179.982 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -48.24 103.1 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.523 1.139 . . . . 0.0 109.294 -179.942 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -84.77 50.03 1.83 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.544 1.152 . . . . 0.0 109.313 179.981 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 51' ' ' VAL . . . . . 0.45 ' O ' ' CG1' ' A' ' 51' ' ' VAL . 54.4 t -149.91 58.58 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.128 . . . . 0.0 109.291 -179.96 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 9.1 tt0 -50.56 158.12 0.66 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.114 . . . . 0.0 110.325 179.99 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -44.51 -61.05 3.43 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.493 1.121 . . . . 0.0 110.963 -179.996 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 5.0 t -111.3 141.33 44.98 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.481 0.754 . . . . 0.0 110.381 -179.973 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -155.47 75.08 0.23 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.508 1.13 . . . . 0.0 110.977 179.98 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 46.19 89.51 0.01 OUTLIER Glycine 0 CA--C 1.529 0.961 0 N-CA-C 111.031 -0.828 . . . . 0.0 111.031 -179.997 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 26.4 p 177.63 138.93 0.08 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.466 0.745 . . . . 0.0 110.028 -179.998 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . 145.2 155.09 6.34 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.552 1.158 . . . . 0.0 110.987 179.977 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 175.89 69.5 0.05 OUTLIER Glycine 0 CA--C 1.53 0.977 0 N-CA-C 111.027 -0.829 . . . . 0.0 111.027 -179.969 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -157.1 91.97 0.12 Allowed Glycine 0 CA--C 1.529 0.965 0 N-CA-C 111.029 -0.828 . . . . 0.0 111.029 179.997 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 166.14 29.84 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.471 1.774 . . . . 0.0 110.992 -179.966 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 62' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -93.38 67.5 4.06 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.538 1.149 . . . . 0.0 109.633 179.973 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -39.87 155.6 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.548 1.155 . . . . 0.0 109.574 -179.945 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 94.8 m-70 -104.51 -62.52 1.32 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.473 1.108 . . . . 0.0 109.63 -179.987 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 42.8 t-80 62.86 114.37 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 0.0 109.615 179.99 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 1.3 tt0 -160.5 176.12 11.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.13 . . . . 0.0 110.263 179.98 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 5.0 m -57.57 166.26 1.36 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 110.398 -180.0 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 1.8 ttm180 -43.33 136.81 2.93 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.538 1.149 . . . . 0.0 110.321 179.978 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . -41.02 -61.21 2.03 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.515 1.135 . . . . 0.0 111.037 179.99 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -148.43 152.14 36.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 0.79 . . . . 0.0 109.311 179.949 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 2.9 t80 -102.48 130.83 49.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.53 1.144 . . . . 0.0 110.96 -179.961 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 23.8 m -123.91 -58.5 1.56 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.521 1.138 . . . . 0.0 110.015 179.985 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 43.6 t 44.28 84.87 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.538 1.149 . . . . 0.0 109.993 179.989 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 2.9 t60 -79.78 136.9 36.85 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.539 1.149 . . . . 0.0 109.601 179.996 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 2.3 p30 . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 109.322 179.992 . . . . . . . . 0 0 . 1 . 022 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.1 ttp . . . . . 0 N--CA 1.453 -0.296 0 CA-C-O 120.472 0.177 . . . . 0.0 110.998 . . . . . . . . . 0 0 . 1 . 022 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 34.9 tt0 -47.41 136.06 10.08 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.144 . . . . 0.0 110.327 179.937 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . 0.463 ' CG2' ' N ' ' A' ' 4' ' ' ALA . 1.7 p -101.83 165.06 2.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.539 1.15 . . . . 0.0 109.299 179.998 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . 0.463 ' N ' ' CG2' ' A' ' 3' ' ' VAL . . . -52.8 152.15 4.04 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 109.261 179.987 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -63.32 142.88 58.22 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.493 1.121 . . . . 0.0 111.031 179.959 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 38.3 t -124.64 168.01 17.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.559 1.162 . . . . 0.0 109.306 180.0 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 15.9 m -133.74 -168.8 2.17 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.427 1.08 . . . . 0.0 110.019 179.994 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.19 -128.7 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.128 . . . . 0.0 109.283 -179.995 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -50.65 165.3 0.11 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.486 1.117 . . . . 0.0 110.274 -179.979 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 3.5 m -128.63 -57.92 1.18 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.439 1.087 . . . . 0.0 109.982 -179.97 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 64.36 82.78 0.18 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 110.023 -179.986 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -157.21 -141.05 3.08 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.474 1.109 . . . . 0.0 111.067 -179.992 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 27.6 p -109.12 61.37 0.6 Allowed 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 108.356 -0.979 . . . . 0.0 108.356 179.918 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -94.91 24.31 4.88 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 109.316 -179.989 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -148.65 85.17 1.49 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.551 1.157 . . . . 0.0 109.998 -179.997 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -172.61 63.35 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.553 1.158 . . . . 0.0 109.625 -179.981 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.88 153.69 52.32 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.57 1.169 . . . . 0.0 111.018 179.978 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 135.9 19.69 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.511 1.795 . . . . 0.0 111.017 179.97 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 6.5 t80 -86.7 120.91 28.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.119 . . . . 0.0 111.04 -179.982 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -158.94 -106.16 0.22 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.489 1.118 . . . . 0.0 110.979 -179.985 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 33.4 t80 -57.57 -18.16 18.08 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.471 0.748 . . . . 0.0 111.003 -179.987 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -89.89 15.58 9.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 -179.986 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -76.77 -5.23 47.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.57 1.169 . . . . 0.0 109.34 -179.999 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -86.12 -1.89 57.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 110.302 -179.988 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.67 -20.47 61.03 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.14 . . . . 0.0 109.338 -179.994 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -72.23 -31.16 65.58 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.528 1.142 . . . . 0.0 110.274 179.976 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.405 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -70.1 -30.99 68.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 109.33 179.984 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 7.6 ttt180 -61.92 -30.94 71.23 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.572 1.17 . . . . 0.0 110.307 179.984 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -80.93 -25.29 37.55 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.104 . . . . 0.0 110.303 179.989 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.1 -28.81 18.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 0.0 110.349 179.967 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.405 ' N ' ' O ' ' A' ' 27' ' ' ALA . 5.4 tt0 -71.11 -22.76 62.04 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.563 1.165 . . . . 0.0 110.239 -179.949 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 3.8 mtp180 -59.61 -29.82 68.26 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.127 . . . . 0.0 110.295 -179.997 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -89.38 -13.81 36.96 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.526 1.141 . . . . 0.0 109.304 179.986 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.25 4.7 22.57 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.485 1.115 . . . . 0.0 109.299 -179.974 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 2.2 m-70 -90.5 -12.23 37.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.135 . . . . 0.0 109.6 -179.983 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 28.9 t -89.98 -20.18 23.6 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 110.012 179.989 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.92 11.96 18.86 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.127 . . . . 0.0 110.304 179.986 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -63.99 -66.37 0.55 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 109.351 -179.989 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -83.87 63.96 7.82 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 0.0 109.316 179.943 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . 0.454 ' O ' ' N ' ' A' ' 42' ' ' ALA . . . -46.46 -65.39 0.56 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.117 . . . . 0.0 109.31 -179.989 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . 0.423 ' C ' ' O ' ' A' ' 40' ' ' ALA . . . -38.95 98.03 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.344 179.957 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.454 ' N ' ' O ' ' A' ' 40' ' ' ALA . . . -101.48 -75.12 0.6 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.507 1.13 . . . . 0.0 109.278 -179.979 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -54.11 -19.67 5.36 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.545 1.153 . . . . 0.0 109.259 179.993 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -90.95 -30.55 4.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.567 1.167 . . . . 0.0 109.268 -179.977 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -49.9 -54.48 19.41 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 109.295 -179.989 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -70.46 -58.62 3.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.479 1.112 . . . . 0.0 109.264 -179.963 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -60.05 -164.92 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 0.0 109.279 -179.975 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 21.4 m 61.99 61.62 1.34 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 110.379 179.989 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -49.47 166.68 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.121 . . . . 0.0 109.316 179.954 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -84.82 50.02 1.84 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 109.324 179.97 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 51' ' ' VAL . . . . . 0.453 ' O ' ' CG1' ' A' ' 51' ' ' VAL . 65.3 t -142.62 54.8 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.474 1.108 . . . . 0.0 109.314 -179.997 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -52.45 166.43 0.19 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.143 . . . . 0.0 110.303 179.975 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . 0.408 ' O ' ' CG2' ' A' ' 54' ' ' THR . . . 173.78 -80.4 0.08 OUTLIER Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.507 1.129 . . . . 0.0 111.001 179.952 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 54' ' ' THR . . . . . 0.408 ' CG2' ' O ' ' A' ' 53' ' ' GLY . 14.5 t 47.36 -166.24 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.465 0.744 . . . . 0.0 110.404 -179.985 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . 88.57 115.25 1.3 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.529 1.143 . . . . 0.0 110.989 -179.985 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 162.79 76.37 0.03 OUTLIER Glycine 0 CA--C 1.531 1.038 0 N-CA-C 110.983 -0.847 . . . . 0.0 110.983 179.996 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 2.5 t -116.55 133.86 55.52 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 0.777 . . . . 0.0 109.999 179.991 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . -177.03 -132.83 1.72 Allowed Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.557 1.161 . . . . 0.0 110.959 -179.996 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 132.96 141.69 4.66 Favored Glycine 0 CA--C 1.53 1.004 0 N-CA-C 111.019 -0.832 . . . . 0.0 111.019 -179.978 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 131.74 -76.77 0.4 Allowed Glycine 0 CA--C 1.529 0.956 0 N-CA-C 111.017 -0.833 . . . . 0.0 111.017 179.976 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 135.16 18.74 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.444 1.76 . . . . 0.0 111.027 179.961 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 62' ' ' HIS . . . . . 0.406 ' O ' ' C ' ' A' ' 63' ' ' HIS . 0.2 OUTLIER -119.45 75.77 1.08 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.537 1.148 . . . . 0.0 109.588 -179.993 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 63' ' ' HIS . . . . . 0.406 ' C ' ' O ' ' A' ' 62' ' ' HIS . 2.7 t60 -39.79 -62.51 0.7 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 109.631 179.972 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 55.8 p-80 -70.98 122.18 19.53 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.509 1.13 . . . . 0.0 109.632 179.971 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER 49.47 92.27 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 0.0 109.587 179.996 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -82.1 176.72 9.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.13 . . . . 0.0 110.329 179.992 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 86.8 m -59.89 173.34 0.61 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.543 1.152 . . . . 0.0 110.369 -179.98 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 3.3 ptm180 -50.45 140.32 14.0 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.504 1.128 . . . . 0.0 110.297 -179.991 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . 154.0 82.5 0.04 OUTLIER Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.554 1.159 . . . . 0.0 110.994 179.999 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -155.22 71.59 0.79 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.519 0.776 . . . . 0.0 109.328 179.962 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 1.7 m-85 -119.3 116.18 25.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.145 . . . . 0.0 111.049 179.959 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 17.1 m -156.1 -58.46 0.1 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 109.984 -179.999 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 17.7 t -92.48 104.8 17.08 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.468 1.105 . . . . 0.0 109.997 -179.997 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -150.07 112.17 4.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.126 . . . . 0.0 109.624 179.981 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 24.0 p-10 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.502 1.126 . . . . 0.0 109.296 -179.973 . . . . . . . . 0 0 . 1 . 023 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.271 0 CA-C-O 120.457 0.17 . . . . 0.0 110.948 . . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -167.43 73.63 0.13 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 0.0 110.303 179.972 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 3.9 p -129.5 -178.03 2.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.288 -179.971 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -83.63 64.09 7.76 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 109.288 179.987 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 5' ' ' MET . . . . . 0.421 ' O ' ' O ' ' A' ' 6' ' ' VAL . 0.0 OUTLIER 54.87 174.08 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 0.0 111.033 -179.981 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . 0.431 HG13 ' N ' ' A' ' 7' ' ' SER . 2.4 p 45.02 -169.38 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.473 1.108 . . . . 0.0 109.318 179.994 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 7' ' ' SER . . . . . 0.431 ' N ' HG13 ' A' ' 6' ' ' VAL . 54.6 p -46.3 157.05 0.14 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.089 . . . . 0.0 110.017 -179.969 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -89.91 74.44 7.34 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 109.296 -179.985 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 6.5 pt-20 -39.04 156.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.121 . . . . 0.0 110.289 -179.995 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -165.02 119.74 1.32 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.462 1.101 . . . . 0.0 109.984 179.964 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 13.4 t 62.77 142.27 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.47 1.106 . . . . 0.0 109.959 179.958 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 147.35 74.1 0.02 OUTLIER Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.487 1.117 . . . . 0.0 110.981 179.985 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 1.7 t -155.49 56.88 0.63 Allowed 'General case' 0 C--N 1.325 -0.489 0 N-CA-C 108.314 -0.995 . . . . 0.0 108.314 -179.999 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.6 m-80 -105.48 24.37 12.27 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.525 1.14 . . . . 0.0 109.297 -179.968 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -96.46 52.06 1.22 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.464 1.103 . . . . 0.0 109.972 -179.978 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 2.1 t-80 48.71 78.52 0.08 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 109.614 -179.991 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 8.7 tpt -90.06 112.87 54.82 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.545 1.153 . . . . 0.0 110.97 -179.966 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 102.47 1.59 Allowed 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.457 1.767 . . . . 0.0 110.963 -179.991 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 28.2 p90 -88.99 144.82 25.9 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 0.0 110.964 -179.97 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -159.23 -106.16 0.22 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.491 1.12 . . . . 0.0 110.992 -179.978 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 8.1 m-85 -55.85 -17.36 6.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.514 0.773 . . . . 0.0 110.991 179.984 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -90.79 33.6 0.93 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.554 1.159 . . . . 0.0 109.309 -179.957 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -90.04 -6.24 55.75 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.499 1.125 . . . . 0.0 109.289 179.957 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 1.3 mp0 -88.9 -1.84 58.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 110.29 -179.977 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.08 -20.53 58.6 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.457 1.098 . . . . 0.0 109.313 179.976 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.16 -31.22 65.75 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.533 1.146 . . . . 0.0 110.262 -179.968 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.12 -30.89 68.2 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.477 1.111 . . . . 0.0 109.314 -179.966 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.01 -30.91 71.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.103 . . . . 0.0 110.305 179.978 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -81.0 -25.18 37.45 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.553 1.158 . . . . 0.0 110.347 179.959 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -90.22 -28.84 18.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.106 . . . . 0.0 110.25 -179.986 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -66.88 -24.58 66.13 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 110.303 -179.985 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.1 ttt85 -59.49 -29.49 67.88 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.492 1.12 . . . . 0.0 110.313 179.965 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -89.85 -13.79 35.72 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.504 1.127 . . . . 0.0 109.331 179.992 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.25 4.79 22.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 109.339 -179.987 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 2.1 t-80 -90.57 -12.2 37.76 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.516 1.135 . . . . 0.0 109.567 -179.973 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 1.4 t -89.99 -20.0 23.8 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.117 . . . . 0.0 110.059 179.974 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 2.9 ttm180 -90.05 12.03 18.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.575 1.172 . . . . 0.0 110.298 179.993 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -88.5 -57.33 2.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 109.302 179.975 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -86.04 62.78 7.65 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.557 1.161 . . . . 0.0 109.307 -179.986 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . 0.525 ' O ' ' CB ' ' A' ' 41' ' ' ALA . . . -80.08 -60.61 2.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 109.315 -179.982 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . 0.525 ' CB ' ' O ' ' A' ' 40' ' ' ALA . . . 161.92 57.95 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 109.307 179.993 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.445 ' O ' ' N ' ' A' ' 45' ' ' ALA . . . -91.6 -59.73 2.06 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 109.359 179.974 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -48.14 -23.89 0.97 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.442 1.089 . . . . 0.0 109.312 179.983 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . 0.405 ' N ' ' C ' ' A' ' 42' ' ' ALA . 0.9 OUTLIER -96.03 -31.08 4.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.344 179.95 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . 0.445 ' N ' ' O ' ' A' ' 42' ' ' ALA . . . -40.6 -57.74 1.78 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.583 1.177 . . . . 0.0 109.322 179.949 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -57.77 -55.81 30.12 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.503 1.127 . . . . 0.0 109.319 179.98 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -59.96 -173.7 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 109.291 179.982 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 3.0 m 61.16 146.21 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.135 . . . . 0.0 110.424 -179.995 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -49.42 174.94 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.119 . . . . 0.0 109.316 179.984 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . 0.488 ' O ' ' CG1' ' A' ' 51' ' ' VAL . . . -84.83 50.05 1.84 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.511 1.132 . . . . 0.0 109.3 -179.991 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 51' ' ' VAL . . . . . 0.488 ' CG1' ' O ' ' A' ' 50' ' ' ALA . 11.1 p 46.14 52.12 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.556 1.16 . . . . 0.0 109.34 -179.979 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -52.34 148.47 6.62 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.533 1.146 . . . . 0.0 110.321 -179.987 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -113.65 -68.43 0.5 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.527 1.142 . . . . 0.0 111.032 -179.997 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 8.9 t -99.72 128.78 45.81 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 0.782 . . . . 0.0 110.39 179.978 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -114.48 170.55 13.33 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.494 1.121 . . . . 0.0 111.02 179.978 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 128.33 103.87 1.18 Allowed Glycine 0 CA--C 1.53 0.986 0 N-CA-C 111.015 -0.834 . . . . 0.0 111.015 -179.973 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 82.4 p -116.08 100.51 8.0 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.513 0.772 . . . . 0.0 110.017 179.946 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . -159.11 -165.39 16.03 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.486 1.116 . . . . 0.0 110.99 179.962 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 158.16 159.63 9.72 Favored Glycine 0 CA--C 1.53 1.006 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 -179.987 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 44.32 89.28 0.01 OUTLIER Glycine 0 CA--C 1.53 1.016 0 N-CA-C 111.011 -0.836 . . . . 0.0 111.011 -179.986 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 146.59 32.7 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.482 1.78 . . . . 0.0 110.998 -179.984 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 62' ' ' HIS . . . . . . . . . . . . . 4.9 t-160 45.86 68.12 0.64 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.481 1.113 . . . . 0.0 109.6 -179.991 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 11.1 t60 -39.91 138.37 0.8 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 0.0 109.588 -179.975 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . 0.521 ' O ' ' CB ' ' A' ' 65' ' ' HIS . 5.7 t60 -112.98 166.28 11.55 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.513 1.133 . . . . 0.0 109.647 -179.994 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . 0.521 ' CB ' ' O ' ' A' ' 64' ' ' HIS . 0.6 OUTLIER 161.38 93.8 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 109.607 -179.997 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -170.12 -174.23 1.7 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 110.267 -179.987 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 67' ' ' THR . . . . . 0.402 ' CG2' ' N ' ' A' ' 68' ' ' ARG . 23.9 m -159.56 171.5 19.53 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 110.416 -179.953 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . 0.408 ' NH1' ' HA ' ' A' ' 68' ' ' ARG . 0.0 OUTLIER -60.88 131.35 50.41 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 110.245 -179.966 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . -116.0 -64.93 0.37 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.5 1.125 . . . . 0.0 110.987 -179.986 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . 56.48 171.28 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.536 0.786 . . . . 0.0 109.289 179.987 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 81.6 m-85 -95.75 169.76 9.79 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.575 1.172 . . . . 0.0 110.997 -179.983 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 48.3 p -51.5 -58.5 6.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.128 . . . . 0.0 110.019 179.995 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 63.88 98.47 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.489 1.118 . . . . 0.0 109.945 179.97 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 18.6 p80 -126.84 164.24 21.83 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.52 1.138 . . . . 0.0 109.609 179.966 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 9.0 p-10 . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 109.309 -179.971 . . . . . . . . 0 0 . 1 . 024 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.321 0 CA-C-O 120.452 0.168 . . . . 0.0 111.034 . . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 2.7 tm-20 -47.41 148.41 1.36 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.515 1.134 . . . . 0.0 110.353 179.992 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 2.5 t -79.22 150.0 5.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.524 1.14 . . . . 0.0 109.302 -179.982 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -55.81 121.74 9.9 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.468 1.105 . . . . 0.0 109.258 -179.999 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 5.1 mtp -80.15 136.48 36.52 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.137 . . . . 0.0 111.013 179.966 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 1.7 p -88.11 -168.38 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.503 1.127 . . . . 0.0 109.343 179.989 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 98.4 p -132.71 161.33 34.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.986 -179.996 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -82.88 81.12 8.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.523 1.14 . . . . 0.0 109.282 -179.998 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 6.8 tt0 -52.05 167.57 0.11 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 110.285 179.98 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -92.08 154.71 18.56 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 0.0 110.054 179.964 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 18.4 m -40.01 158.49 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.474 1.109 . . . . 0.0 110.013 -179.972 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -104.76 61.27 0.39 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.522 1.139 . . . . 0.0 111.034 179.984 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 1.9 t -177.76 66.73 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 N-CA-C 108.346 -0.983 . . . . 0.0 108.346 -179.988 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.6 m-20 -99.3 24.28 8.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.108 . . . . 0.0 109.33 -179.977 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 63.03 98.83 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.489 1.118 . . . . 0.0 110.02 -179.965 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 25.1 m80 -115.07 58.92 0.71 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 109.599 -179.994 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 17' ' ' MET . . . . . 0.493 ' N ' ' CD ' ' A' ' 18' ' ' PRO . 0.0 OUTLIER -65.49 -51.2 53.06 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.527 1.142 . . . . 0.0 111.005 -179.977 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 18' ' ' PRO . . . . . 0.493 ' CD ' ' N ' ' A' ' 17' ' ' MET . 18.4 Cg_endo -75.01 -179.06 4.62 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.497 1.788 . . . . 0.0 111.007 179.982 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 62.5 m-85 -40.87 145.51 0.2 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.119 . . . . 0.0 111.013 -179.986 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 130.76 -4.18 5.75 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.515 1.135 . . . . 0.0 110.982 -179.989 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 1.9 t80 -73.07 -28.59 62.4 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.429 0.723 . . . . 0.0 111.002 -179.994 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -59.9 -37.82 80.49 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.433 1.083 . . . . 0.0 109.306 -179.972 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -75.41 -5.3 44.23 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.503 1.127 . . . . 0.0 109.309 -179.985 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -82.8 -1.93 53.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.143 . . . . 0.0 110.316 179.956 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.34 -20.59 59.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 109.33 179.981 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.9 ttt180 -72.11 -31.17 65.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 0.0 110.318 -180.0 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.408 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -70.08 -30.95 68.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 109.286 -179.983 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -61.9 -30.99 71.25 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.436 1.085 . . . . 0.0 110.293 179.98 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -80.98 -25.2 37.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 110.285 -179.968 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -90.17 -28.87 18.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 110.262 -179.974 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.408 ' N ' ' O ' ' A' ' 27' ' ' ALA . 17.3 tt0 -70.07 -24.86 63.31 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.539 1.15 . . . . 0.0 110.352 179.978 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -59.63 -30.05 68.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.491 1.119 . . . . 0.0 110.287 179.985 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -89.77 -13.72 36.12 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.553 1.158 . . . . 0.0 109.3 -179.984 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.34 4.81 22.41 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 109.278 -179.969 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 47.0 t60 -90.5 -12.27 37.75 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 109.601 179.964 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -90.0 -20.07 23.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 110.006 -179.957 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -90.01 11.94 19.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 0.0 110.296 -179.98 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -87.68 -60.38 1.99 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.293 -179.98 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -62.05 100.3 0.16 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.552 1.157 . . . . 0.0 109.304 -179.986 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -88.57 -63.93 1.22 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.494 1.121 . . . . 0.0 109.338 179.986 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . 70.41 60.98 0.22 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.106 . . . . 0.0 109.305 -179.977 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.448 ' O ' ' N ' ' A' ' 45' ' ' ALA . . . -116.99 -71.71 0.72 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.144 . . . . 0.0 109.303 179.958 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -49.31 -23.08 1.26 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 109.262 -179.962 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . 0.403 ' N ' ' C ' ' A' ' 42' ' ' ALA . 0.9 OUTLIER -93.71 -31.1 4.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 109.298 -179.956 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 42' ' ' ALA . . . -46.44 -56.84 5.33 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.12 . . . . 0.0 109.254 179.999 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -66.07 -53.47 37.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.452 1.095 . . . . 0.0 109.312 -179.977 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -58.98 -173.75 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.109 . . . . 0.0 109.271 -179.947 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 4.9 m 47.18 88.77 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.472 1.108 . . . . 0.0 110.387 179.99 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -48.59 -24.99 1.52 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.102 . . . . 0.0 109.309 -179.995 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -84.86 49.98 1.83 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 0.0 109.276 -179.999 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 51' ' ' VAL . . . . . 0.426 ' O ' ' CG1' ' A' ' 51' ' ' VAL . 49.1 t -152.2 63.22 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.128 . . . . 0.0 109.298 179.989 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 2.0 tp10 -108.11 166.44 10.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.548 1.155 . . . . 0.0 110.269 -179.975 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -120.16 57.06 0.58 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.484 1.115 . . . . 0.0 111.001 -179.97 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 23.8 m 62.71 59.9 1.38 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 0.767 . . . . 0.0 110.386 179.984 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . 38.07 -152.28 0.03 OUTLIER Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.429 1.081 . . . . 0.0 110.96 179.996 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -159.86 -58.37 0.01 OUTLIER Glycine 0 CA--C 1.531 1.032 0 N-CA-C 111.012 -0.835 . . . . 0.0 111.012 -179.991 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -169.85 162.08 9.27 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.557 0.798 . . . . 0.0 110.043 -179.995 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . 162.03 164.67 17.48 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.497 1.123 . . . . 0.0 110.97 -179.983 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 150.99 162.81 10.92 Favored Glycine 0 CA--C 1.531 1.037 0 N-CA-C 110.996 -0.841 . . . . 0.0 110.996 179.992 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -126.28 89.58 0.36 Allowed Glycine 0 CA--C 1.53 1.001 0 N-CA-C 110.97 -0.852 . . . . 0.0 110.97 -179.987 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.9 167.17 27.66 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.466 1.772 . . . . 0.0 111.021 179.953 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 62' ' ' HIS . . . . . . . . . . . . . 5.2 t-80 -159.59 71.29 0.49 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.485 1.116 . . . . 0.0 109.557 179.991 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 6.6 m80 -41.37 131.65 2.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.12 . . . . 0.0 109.528 -179.98 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . 0.423 ' O ' ' C ' ' A' ' 65' ' ' HIS . 1.5 t60 -178.75 86.35 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 109.604 179.946 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . 0.423 ' C ' ' O ' ' A' ' 64' ' ' HIS . 22.5 m170 -38.38 108.86 0.09 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 109.612 -179.99 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . 0.404 ' O ' ' OG1' ' A' ' 67' ' ' THR . 0.0 OUTLIER -176.11 177.79 1.53 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 0.0 110.304 179.977 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 67' ' ' THR . . . . . 0.404 ' OG1' ' O ' ' A' ' 66' ' ' GLN . 13.9 m -157.31 160.5 38.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 110.392 -179.988 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 16.0 ptt85 -60.41 138.05 58.05 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.135 . . . . 0.0 110.335 179.949 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . 136.33 70.35 0.06 OUTLIER Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.516 1.135 . . . . 0.0 110.984 179.968 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -84.92 68.66 10.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 0.777 . . . . 0.0 109.293 -179.989 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -160.63 172.37 17.25 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.533 1.146 . . . . 0.0 110.993 -179.96 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 48.8 m 57.56 102.3 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.497 1.123 . . . . 0.0 110.008 -179.996 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 8.6 t -146.58 91.78 2.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.105 . . . . 0.0 110.024 -179.993 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 15.9 t-80 63.5 170.26 0.16 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.48 1.112 . . . . 0.0 109.608 -179.983 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 4.3 m-20 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.446 1.091 . . . . 0.0 109.32 -179.973 . . . . . . . . 0 0 . 1 . 025 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.272 0 CA-C-O 120.503 0.192 . . . . 0.0 110.996 . . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 2.7 mt-10 -41.08 151.85 0.06 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 110.27 -179.994 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 28.6 t -118.35 158.53 19.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.443 1.089 . . . . 0.0 109.327 -179.996 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -71.76 86.95 0.95 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 109.295 -179.997 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 25.8 ttm -105.68 115.03 29.55 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.118 . . . . 0.0 111.003 179.976 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 38.6 t -61.29 168.85 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.474 1.108 . . . . 0.0 109.331 -179.999 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 16.0 m -131.5 -168.7 2.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 110.011 179.991 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.26 -128.64 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.488 1.118 . . . . 0.0 109.295 -179.984 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 2.4 mp0 -45.74 164.34 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 110.299 -179.98 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 64.26 104.77 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.435 1.084 . . . . 0.0 109.968 -179.999 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 15.7 m -85.57 144.27 28.0 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.485 1.116 . . . . 0.0 109.98 179.98 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -43.77 -76.07 0.13 Allowed Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.455 1.097 . . . . 0.0 110.996 179.976 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 33.9 t -167.04 67.16 0.09 Allowed 'General case' 0 C--N 1.325 -0.496 0 N-CA-C 108.34 -0.985 . . . . 0.0 108.34 -179.994 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -93.62 24.36 4.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.124 . . . . 0.0 109.294 -179.996 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -155.94 83.29 1.01 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 109.992 179.97 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -126.92 62.34 1.33 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.503 1.127 . . . . 0.0 109.609 -179.994 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 31.4 mtp -52.38 156.36 3.01 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.478 1.111 . . . . 0.0 111.014 -179.999 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.09 161.57 38.29 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.488 1.783 . . . . 0.0 110.961 -179.974 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 49.3 m-85 -66.61 149.65 50.18 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.528 1.143 . . . . 0.0 111.012 -179.998 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -88.08 -106.92 0.97 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.526 1.141 . . . . 0.0 111.001 179.942 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 48.9 p90 -57.46 -18.16 16.98 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.551 0.795 . . . . 0.0 110.951 -179.945 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -90.78 33.58 0.93 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.527 1.142 . . . . 0.0 109.317 -179.982 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -90.1 -6.37 55.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 109.283 -179.984 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 5.9 mp0 -81.3 -1.66 46.05 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.52 1.138 . . . . 0.0 110.255 -179.989 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.08 -20.42 62.58 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.549 1.155 . . . . 0.0 109.306 179.992 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 14.2 ttt180 -72.26 -31.22 65.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.118 . . . . 0.0 110.291 179.989 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.12 -30.92 68.23 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.469 1.106 . . . . 0.0 109.308 -179.976 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.03 -30.91 71.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.568 1.168 . . . . 0.0 110.242 -179.968 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -81.02 -25.19 37.38 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.535 1.147 . . . . 0.0 110.288 -179.969 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.18 -28.91 18.59 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.134 . . . . 0.0 110.27 179.994 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 -63.23 -26.68 68.9 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.472 1.107 . . . . 0.0 110.272 -179.951 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.42 -30.14 68.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 110.271 -179.974 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -90.02 -13.76 35.35 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.547 1.155 . . . . 0.0 109.303 -179.993 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.29 4.71 22.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.123 . . . . 0.0 109.249 -179.955 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 1.6 m80 -90.48 -12.28 37.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 109.585 -179.963 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 15.4 t -90.01 -19.93 23.85 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.501 1.126 . . . . 0.0 110.015 -179.988 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.97 11.97 18.94 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.498 1.124 . . . . 0.0 110.289 179.995 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -53.45 -41.39 66.07 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.566 1.166 . . . . 0.0 109.29 179.988 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -48.89 113.25 0.75 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.138 . . . . 0.0 109.321 179.987 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . 0.451 ' O ' ' N ' ' A' ' 42' ' ' ALA . . . -44.07 -72.54 0.06 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 0.0 109.295 179.988 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . 0.407 ' C ' ' O ' ' A' ' 40' ' ' ALA . . . -38.95 97.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 0.0 109.291 -179.988 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.451 ' N ' ' O ' ' A' ' 40' ' ' ALA . . . -99.29 -75.37 0.57 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.526 1.141 . . . . 0.0 109.341 179.98 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -54.23 -19.56 5.43 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.549 1.156 . . . . 0.0 109.333 179.962 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -90.73 -30.61 4.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 0.0 109.284 -179.978 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -47.98 -57.58 5.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.148 . . . . 0.0 109.309 179.967 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -66.16 -54.65 22.83 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.503 1.127 . . . . 0.0 109.3 -179.993 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -58.27 -165.64 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.13 . . . . 0.0 109.269 -179.984 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 49.5 m 59.87 62.21 1.73 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.454 1.096 . . . . 0.0 110.43 179.998 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -47.14 129.63 12.4 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 109.31 -179.979 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -84.84 50.04 1.84 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 0.0 109.291 -179.983 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 51' ' ' VAL . . . . . 0.496 ' O ' ' CG1' ' A' ' 51' ' ' VAL . 3.5 p -127.62 52.25 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.459 1.099 . . . . 0.0 109.295 179.998 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 34.3 tt0 -57.61 148.07 25.36 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.432 1.083 . . . . 0.0 110.246 -179.979 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 171.99 -55.8 0.17 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.501 1.126 . . . . 0.0 110.983 -179.982 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 47.3 m -41.41 142.68 0.54 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 0.774 . . . . 0.0 110.429 179.999 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . 147.3 -58.8 0.48 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.472 1.107 . . . . 0.0 110.962 -179.988 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -37.82 -90.16 0.01 OUTLIER Glycine 0 CA--C 1.531 1.036 0 N-CA-C 111.002 -0.839 . . . . 0.0 111.002 179.988 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 49.1 m 66.39 117.32 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.547 0.792 . . . . 0.0 110.015 179.964 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . -67.81 -172.03 6.15 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.473 1.108 . . . . 0.0 111.042 -179.988 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -95.08 -116.69 2.98 Favored Glycine 0 CA--C 1.53 1.007 0 N-CA-C 110.982 -0.847 . . . . 0.0 110.982 179.994 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -153.4 -76.4 0.02 OUTLIER Glycine 0 CA--C 1.53 0.977 0 N-CA-C 110.985 -0.846 . . . . 0.0 110.985 179.988 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 179.27 6.26 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.494 1.786 . . . . 0.0 111.007 -179.977 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 62' ' ' HIS . . . . . 0.4 ' O ' ' C ' ' A' ' 63' ' ' HIS . 0.2 OUTLIER -138.67 149.64 45.37 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 109.589 179.998 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' A' A ' 63' ' ' HIS . . . . . 0.4 ' C ' ' O ' ' A' ' 62' ' ' HIS . 3.3 t-80 -39.87 158.58 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.56 1.163 . . . . 0.0 109.567 -179.958 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . 0.504 ' O ' ' CB ' ' A' ' 65' ' ' HIS . 6.2 p80 -84.66 163.71 19.07 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.51 1.131 . . . . 0.0 109.557 -179.992 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . 0.504 ' CB ' ' O ' ' A' ' 64' ' ' HIS . 0.1 OUTLIER 161.39 103.17 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.516 1.135 . . . . 0.0 109.615 179.987 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -109.53 177.32 4.77 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.467 1.104 . . . . 0.0 110.28 -179.996 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 40.7 m -59.4 171.14 0.84 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.477 1.111 . . . . 0.0 110.4 -179.988 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -54.05 169.03 0.18 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.111 . . . . 0.0 110.287 -179.992 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . -153.54 88.35 0.13 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.511 1.132 . . . . 0.0 110.982 -179.989 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -120.41 159.74 24.5 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 0.745 . . . . 0.0 109.315 -179.995 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 1.4 m-85 -123.49 140.77 52.67 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 0.0 110.98 -179.95 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 55.62 93.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.121 . . . . 0.0 109.988 179.969 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 44.1 m -157.08 97.62 1.68 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.134 . . . . 0.0 109.982 -179.971 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 26.3 m-70 -161.31 136.59 7.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.618 179.946 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 37.1 t0 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 109.315 -180.0 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -89.98 -1.84 58.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 110.331 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.76 -20.44 61.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 0.0 109.27 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 4.6 ttt180 -72.25 -31.17 65.56 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 110.259 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.13 -30.95 68.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.525 1.141 . . . . 0.0 109.26 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 18.4 ttt180 -61.92 -30.95 71.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 110.324 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 12.2 mt-10 -80.98 -25.2 37.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 0.0 110.301 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -90.15 -28.83 18.67 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 110.363 179.943 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 3.3 mt-10 -58.59 -23.93 59.74 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.471 1.107 . . . . 0.0 110.33 179.943 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.14 -29.9 68.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 110.304 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.81 -13.81 35.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 109.288 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.27 4.78 22.29 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -90.53 -12.22 37.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.485 1.115 . . . . 0.0 109.581 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 41.0 t -90.03 -19.99 23.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.129 . . . . 0.0 110.015 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.98 11.93 19.09 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.525 1.14 . . . . 0.0 110.308 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 109.275 -179.99 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 14.3 mm-40 -82.54 -1.9 51.98 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.13 . . . . 0.0 110.311 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.25 -20.51 62.92 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.141 . . . . 0.0 109.281 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -72.16 -31.22 65.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.0 110.329 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.11 -30.95 68.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 109.285 -179.972 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.97 -30.91 71.25 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 110.329 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -81.03 -25.18 37.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 110.289 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 3.7 mtp180 -90.2 -28.79 18.64 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 110.333 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 2.6 mm-40 -66.89 -23.84 66.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.111 . . . . 0.0 110.287 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -59.79 -30.04 68.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 110.319 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -89.57 -13.86 36.33 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 0.0 109.312 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.26 4.78 22.26 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.456 1.098 . . . . 0.0 109.287 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 3.7 m-70 -90.56 -12.2 37.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.456 1.098 . . . . 0.0 109.596 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 24.9 p -90.07 -20.03 23.66 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 109.979 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.97 11.94 19.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 0.0 110.299 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.459 1.099 . . . . 0.0 109.316 179.993 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -87.98 -1.65 58.12 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.472 1.108 . . . . 0.0 110.293 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.54 -19.76 62.49 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.099 . . . . 0.0 109.348 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 26' ' ' ARG . . . . . 0.433 ' O ' ' CG ' ' A' ' 29' ' ' GLU . 0.0 OUTLIER -74.38 -28.0 60.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.536 1.148 . . . . 0.0 110.331 179.939 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -74.14 -28.61 61.41 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.46 1.1 . . . . 0.0 109.275 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.79 -33.3 75.35 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.554 1.158 . . . . 0.0 110.335 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 29' ' ' GLU . . . . . 0.433 ' CG ' ' O ' ' A' ' 26' ' ' ARG . 0.8 OUTLIER -80.99 -23.66 38.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 110.261 179.995 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 30' ' ' ARG . . . . . 0.404 ' N ' ' HG3' ' A' ' 29' ' ' GLU . 2.0 mmt85 -90.48 -28.8 18.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 110.288 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.5 mm-40 -65.32 -27.8 68.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 110.268 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 2.0 tpt85 -59.27 -30.54 68.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 110.318 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -89.97 -13.89 35.2 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.461 1.101 . . . . 0.0 109.337 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.24 4.8 22.14 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.466 1.104 . . . . 0.0 109.336 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -90.61 -12.15 37.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.553 1.158 . . . . 0.0 109.578 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -90.08 -20.06 23.62 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.463 1.102 . . . . 0.0 109.992 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -89.96 11.95 18.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 110.341 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.518 1.136 . . . . 0.0 109.275 -179.996 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.314 -0.624 . . . . 0.0 109.314 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 1.5 tp-100 -83.97 -1.9 55.55 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.108 . . . . 0.0 110.28 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.65 -20.5 61.0 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.128 . . . . 0.0 109.31 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.25 -31.16 65.55 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 0.0 110.285 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.13 -30.98 68.3 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 109.241 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 4.2 ttt180 -61.92 -31.0 71.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.551 1.157 . . . . 0.0 110.29 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 14.2 mt-10 -80.98 -25.2 37.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 110.292 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 2.9 mtt-85 -90.19 -28.79 18.65 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 110.263 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.5 mt-10 -57.49 -26.76 61.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 110.294 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 2.0 tpt180 -59.41 -30.15 68.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.14 . . . . 0.0 110.353 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -90.0 -13.86 35.17 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.112 . . . . 0.0 109.316 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.21 4.72 22.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.296 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.9 OUTLIER -90.47 -12.22 37.99 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 0.0 109.602 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 53.8 m -90.0 -20.08 23.69 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.545 1.153 . . . . 0.0 109.983 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.96 11.93 19.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 0.0 110.324 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.492 1.12 . . . . 0.0 109.282 -179.974 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.268 -0.641 . . . . 0.0 109.268 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 54.8 mm-40 -90.07 -1.94 58.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.474 1.108 . . . . 0.0 110.28 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.65 -20.42 60.79 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.534 1.146 . . . . 0.0 109.314 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.19 -31.32 65.78 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.487 1.117 . . . . 0.0 110.328 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 27' ' ' ALA . . . . . 0.401 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -69.94 -31.04 68.59 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 109.27 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.9 -30.92 71.21 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 110.283 -179.958 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -80.94 -25.25 37.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 110.265 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -90.17 -28.81 18.66 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.452 1.095 . . . . 0.0 110.286 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.401 ' N ' ' O ' ' A' ' 27' ' ' ALA . 3.5 tm-20 -65.17 -24.56 67.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 110.335 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.9 tmt_? -59.58 -29.8 68.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.532 1.145 . . . . 0.0 110.289 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.93 -13.85 35.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.513 1.133 . . . . 0.0 109.31 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.21 4.81 22.0 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.538 1.149 . . . . 0.0 109.338 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 79.5 t60 -90.57 -12.22 37.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.111 . . . . 0.0 109.609 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -90.01 -20.02 23.75 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.48 1.112 . . . . 0.0 110.049 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -89.91 11.95 18.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.14 . . . . 0.0 110.289 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 0.0 109.285 179.995 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.259 -0.645 . . . . 0.0 109.259 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -90.01 -1.79 58.02 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.582 1.176 . . . . 0.0 110.306 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.82 -20.55 61.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 109.284 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.09 -31.32 65.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.554 1.159 . . . . 0.0 110.315 179.962 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 27' ' ' ALA . . . . . 0.413 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -69.91 -31.04 68.61 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.112 . . . . 0.0 109.314 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.89 -30.93 71.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.461 1.101 . . . . 0.0 110.294 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 2.5 tt0 -81.0 -25.19 37.43 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.489 1.118 . . . . 0.0 110.291 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.19 -28.83 18.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.471 1.107 . . . . 0.0 110.326 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.413 ' N ' ' O ' ' A' ' 27' ' ' ALA . 59.0 tt0 -66.84 -23.1 65.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.546 1.154 . . . . 0.0 110.33 179.947 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -59.46 -29.31 67.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.146 . . . . 0.0 110.313 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -89.75 -13.75 36.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.562 1.164 . . . . 0.0 109.287 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.22 4.72 22.4 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.558 1.161 . . . . 0.0 109.307 179.926 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -90.51 -12.23 37.83 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.488 1.117 . . . . 0.0 109.609 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -90.0 -19.99 23.79 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.575 1.172 . . . . 0.0 110.001 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -90.02 11.93 19.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.134 . . . . 0.0 110.289 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.521 1.138 . . . . 0.0 109.299 -179.974 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.247 -0.649 . . . . 0.0 109.247 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 4.7 mm-40 -89.94 -1.83 58.05 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.14 . . . . 0.0 110.278 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.97 -20.68 62.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.472 1.107 . . . . 0.0 109.297 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.0 -31.28 66.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 110.327 179.942 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -69.98 -30.97 68.45 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.143 . . . . 0.0 109.305 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 2.8 ttp180 -61.87 -30.97 71.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 110.314 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -80.94 -25.17 37.63 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.108 . . . . 0.0 110.295 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 3.3 mtt180 -90.2 -28.89 18.58 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.472 1.108 . . . . 0.0 110.276 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -65.89 -19.07 65.75 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.517 1.136 . . . . 0.0 110.315 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.05 -27.94 67.36 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.467 1.105 . . . . 0.0 110.278 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.92 -13.8 35.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.254 -179.953 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.2 4.66 22.58 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 0.0 109.336 179.956 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -90.48 -12.17 38.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 109.607 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 60.4 p -90.03 -20.03 23.71 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 0.0 110.012 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -89.94 11.91 19.05 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 0.0 110.309 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.115 . . . . 0.0 109.307 -179.971 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -88.41 -1.86 58.27 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 110.278 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.66 -20.52 61.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.318 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.22 -31.15 65.59 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 110.304 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.11 -30.98 68.31 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.128 . . . . 0.0 109.285 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 7.8 ttm180 -61.91 -30.97 71.25 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.564 1.165 . . . . 0.0 110.33 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 28.8 tt0 -80.98 -25.18 37.49 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.518 1.136 . . . . 0.0 110.312 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.22 -28.78 18.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.132 . . . . 0.0 110.284 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 3.2 mt-10 -69.19 -26.83 65.03 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 110.322 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.41 -30.19 68.28 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.503 1.127 . . . . 0.0 110.341 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -90.0 -13.79 35.33 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.526 1.141 . . . . 0.0 109.324 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.21 4.69 22.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.456 1.098 . . . . 0.0 109.284 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 12.4 t60 -90.49 -12.19 38.01 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 109.612 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -90.1 -19.97 23.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.539 1.149 . . . . 0.0 109.98 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.97 11.93 19.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.154 . . . . 0.0 110.296 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.469 1.106 . . . . 0.0 109.295 -179.96 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 2.1 tp60 -89.64 -1.91 58.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.465 1.103 . . . . 0.0 110.282 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.6 -20.55 60.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.103 . . . . 0.0 109.338 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.14 -31.2 65.76 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.447 1.092 . . . . 0.0 110.302 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 27' ' ' ALA . . . . . 0.429 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -70.07 -30.98 68.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.545 1.153 . . . . 0.0 109.314 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.85 -31.04 71.26 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 110.324 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -80.97 -25.13 37.57 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.485 1.116 . . . . 0.0 110.299 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -90.14 -28.9 18.64 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.507 1.13 . . . . 0.0 110.299 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.429 ' N ' ' O ' ' A' ' 27' ' ' ALA . 10.2 mt-10 -90.01 14.34 12.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 110.312 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 32' ' ' ARG . . . . . 0.486 ' HD2' HD13 ' A' ' 33' ' ' LEU . 0.0 OUTLIER -59.22 -30.5 68.29 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 110.265 -179.939 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 33' ' ' LEU . . . . . 0.486 HD13 ' HD2' ' A' ' 32' ' ' ARG . 1.3 tp -89.76 -13.92 35.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.538 1.149 . . . . 0.0 109.281 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.23 4.72 22.44 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.523 1.14 . . . . 0.0 109.318 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 10.1 m-70 -90.49 -12.23 37.87 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.471 1.107 . . . . 0.0 109.617 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -90.06 -20.03 23.68 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.554 1.158 . . . . 0.0 110.028 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 6.0 ttt180 -90.02 12.0 18.95 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.47 1.106 . . . . 0.0 110.28 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 109.291 -179.975 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.282 -0.636 . . . . 0.0 109.282 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -89.8 -1.86 58.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 110.292 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.5 -20.45 60.15 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.503 1.127 . . . . 0.0 109.326 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.1 tmt_? -72.28 -31.25 65.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.437 1.086 . . . . 0.0 110.288 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 27' ' ' ALA . . . . . 0.4 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -70.13 -30.94 68.25 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.505 1.128 . . . . 0.0 109.325 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 1.6 ttt180 -62.01 -30.93 71.29 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.516 1.135 . . . . 0.0 110.305 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -80.94 -25.26 37.57 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 110.317 179.932 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.16 -28.86 18.64 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.524 1.14 . . . . 0.0 110.308 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.4 ' N ' ' O ' ' A' ' 27' ' ' ALA . 4.3 mt-10 -69.51 -20.09 63.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.553 1.158 . . . . 0.0 110.314 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -60.71 -29.84 69.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 110.3 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.45 -13.85 36.67 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 109.259 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.23 4.74 22.35 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.529 1.143 . . . . 0.0 109.334 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 16.8 m80 -90.51 -12.21 37.87 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.138 . . . . 0.0 109.63 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -90.02 -20.04 23.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.115 . . . . 0.0 110.009 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.96 11.84 19.3 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.551 1.157 . . . . 0.0 110.274 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.479 1.112 . . . . 0.0 109.282 -179.962 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -69.03 -6.54 28.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 110.306 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -51.74 -22.19 3.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.31 -179.997 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -70.64 -31.31 68.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 110.304 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 27' ' ' ALA . . . . . 0.406 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -69.67 -31.16 69.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.557 1.16 . . . . 0.0 109.288 -179.961 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.68 -31.02 71.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.138 . . . . 0.0 110.288 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 2.1 mm-40 -80.9 -25.1 37.8 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.125 . . . . 0.0 110.343 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -90.2 -28.83 18.62 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.458 1.099 . . . . 0.0 110.329 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.406 ' N ' ' O ' ' A' ' 27' ' ' ALA . 0.0 OUTLIER -61.17 -20.47 62.77 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 0.0 110.328 179.931 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.02 -29.57 68.59 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.553 1.158 . . . . 0.0 110.304 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -89.73 -13.83 35.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 0.0 109.278 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.24 4.76 22.28 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.496 1.123 . . . . 0.0 109.28 -179.952 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 1.8 t60 -90.53 -12.21 37.85 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 0.0 109.607 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -89.98 -19.97 23.84 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.136 . . . . 0.0 110.03 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 1.5 ttp180 -89.78 11.89 18.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.116 . . . . 0.0 110.301 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.114 . . . . 0.0 109.313 180.0 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -88.27 -1.75 58.2 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 0.0 110.33 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.72 -20.45 61.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 109.295 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -72.25 -31.2 65.58 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.474 1.109 . . . . 0.0 110.3 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.08 -31.0 68.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.553 1.158 . . . . 0.0 109.316 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 3.3 ttm-85 -61.92 -30.91 71.21 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.533 1.146 . . . . 0.0 110.328 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -80.99 -25.21 37.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.146 . . . . 0.0 110.319 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.18 -28.77 18.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.557 1.16 . . . . 0.0 110.302 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 19.9 tt0 -70.95 -27.77 63.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 110.277 -179.961 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.33 -30.47 68.38 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.12 . . . . 0.0 110.332 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -90.06 -13.89 34.98 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.138 . . . . 0.0 109.299 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.18 4.69 22.39 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 109.33 179.975 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 2.8 m80 -90.51 -12.23 37.84 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.485 1.115 . . . . 0.0 109.593 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -89.97 -19.99 23.83 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 110.035 179.957 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -89.96 11.87 19.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 0.0 110.31 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.48 1.112 . . . . 0.0 109.306 -179.971 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.276 -0.638 . . . . 0.0 109.276 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 26.3 mm-40 -88.96 -1.83 58.29 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.144 . . . . 0.0 110.282 -179.958 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.9 -20.4 61.96 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.509 1.131 . . . . 0.0 109.295 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.27 -31.16 65.52 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 110.269 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.12 -30.96 68.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.45 1.094 . . . . 0.0 109.29 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 5.1 ttt180 -61.92 -30.95 71.24 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.501 1.125 . . . . 0.0 110.316 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -80.94 -25.24 37.58 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 0.0 110.31 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.22 -28.78 18.63 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.533 1.146 . . . . 0.0 110.275 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 2.1 mt-10 -66.86 -19.97 65.83 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.468 1.105 . . . . 0.0 110.302 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.2 ttp85 -59.39 -30.05 68.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 110.33 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -88.61 -13.78 39.12 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.516 1.135 . . . . 0.0 109.289 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.26 4.75 22.42 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 109.285 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -90.51 -12.21 37.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 109.597 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -89.99 -20.03 23.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.444 1.09 . . . . 0.0 109.983 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 1.2 tpt85 -89.64 11.87 18.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.143 . . . . 0.0 110.268 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.475 1.109 . . . . 0.0 109.297 -179.96 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.287 -0.635 . . . . 0.0 109.287 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 2.7 tp-100 -84.2 -1.7 55.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.14 . . . . 0.0 110.321 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.77 -20.59 61.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.303 -179.957 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.04 -31.37 66.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.119 . . . . 0.0 110.298 179.945 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 27' ' ' ALA . . . . . 0.436 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -69.88 -31.08 68.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.497 1.123 . . . . 0.0 109.33 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.86 -30.98 71.22 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.118 . . . . 0.0 110.295 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -80.96 -25.18 37.54 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.112 . . . . 0.0 110.273 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.21 -28.75 18.66 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.594 1.183 . . . . 0.0 110.263 -179.943 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.436 ' N ' ' O ' ' A' ' 27' ' ' ALA . 13.6 mt-10 -75.88 -27.4 57.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.498 1.124 . . . . 0.0 110.284 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.35 -30.3 68.28 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.113 . . . . 0.0 110.311 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -90.02 -13.81 35.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 1.124 . . . . 0.0 109.309 179.957 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.37 4.81 22.47 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 109.25 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 38.3 t-80 -90.5 -12.29 37.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.12 . . . . 0.0 109.57 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -90.04 -19.68 24.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.439 1.087 . . . . 0.0 110.027 179.959 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -88.45 11.87 15.84 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.142 . . . . 0.0 110.346 179.964 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 109.315 179.989 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.275 0 N-CA-C 109.286 -0.635 . . . . 0.0 109.286 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -89.73 -1.87 58.11 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.535 1.147 . . . . 0.0 110.328 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.74 -20.46 61.3 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.48 1.113 . . . . 0.0 109.299 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -72.26 -31.15 65.52 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 110.285 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 27' ' ' ALA . . . . . 0.44 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -70.11 -30.96 68.29 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 109.332 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.98 -30.9 71.25 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.517 1.135 . . . . 0.0 110.289 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -80.99 -25.17 37.48 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 110.35 179.949 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 4.5 mtt85 -90.23 -28.78 18.62 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.521 1.138 . . . . 0.0 110.282 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.44 ' N ' ' O ' ' A' ' 27' ' ' ALA . 14.9 mt-10 -56.71 -28.11 60.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.474 1.109 . . . . 0.0 110.28 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.3 -30.68 68.51 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 110.267 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -90.0 -13.91 35.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.108 . . . . 0.0 109.292 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.25 4.76 22.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.115 . . . . 0.0 109.299 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 3.4 m80 -90.48 -12.29 37.75 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.592 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -89.99 -20.0 23.79 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 110.053 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.99 11.98 18.95 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.558 1.161 . . . . 0.0 110.29 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.528 1.142 . . . . 0.0 109.269 -179.962 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.353 -0.61 . . . . 0.0 109.353 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 10.7 mm-40 -87.16 -1.89 58.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.453 1.096 . . . . 0.0 110.292 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.68 -20.46 61.01 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.12 . . . . 0.0 109.332 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -72.25 -31.2 65.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 0.0 110.27 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 27' ' ' ALA . . . . . 0.401 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -70.04 -30.96 68.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 109.322 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.98 -30.95 71.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.132 . . . . 0.0 110.303 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 8.4 mt-10 -80.99 -25.2 37.45 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.588 1.18 . . . . 0.0 110.297 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 6.4 mtt180 -90.19 -28.78 18.66 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.135 . . . . 0.0 110.32 179.955 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.401 ' N ' ' O ' ' A' ' 27' ' ' ALA . 18.3 mt-10 -66.19 -27.41 67.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.464 1.103 . . . . 0.0 110.296 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.9 mtt180 -59.42 -30.34 68.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 110.277 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -90.08 -13.86 34.99 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.474 1.109 . . . . 0.0 109.307 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.18 4.69 22.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.58 1.175 . . . . 0.0 109.34 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 3.5 t-160 -90.49 -12.22 37.93 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 109.586 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 3.1 m -90.07 -19.92 23.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 109.973 -179.968 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 2.8 ttm180 -90.02 11.97 19.06 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.463 1.102 . . . . 0.0 110.285 179.955 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.516 1.135 . . . . 0.0 109.331 179.976 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.284 -0.636 . . . . 0.0 109.284 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -75.09 -1.88 24.96 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.556 1.16 . . . . 0.0 110.296 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.5 -20.36 59.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.117 . . . . 0.0 109.275 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.8 ttm180 -72.38 -31.12 65.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.534 1.146 . . . . 0.0 110.319 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 27' ' ' ALA . . . . . 0.413 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -70.21 -30.88 68.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.116 . . . . 0.0 109.303 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.0 -31.02 71.35 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 0.0 110.286 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -80.92 -25.21 37.64 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.553 1.158 . . . . 0.0 110.261 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -90.17 -28.87 18.62 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 110.295 -179.966 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.413 ' N ' ' O ' ' A' ' 27' ' ' ALA . 0.3 OUTLIER -58.24 -26.11 62.51 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.441 1.088 . . . . 0.0 110.285 179.988 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.45 -30.02 68.21 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.466 1.104 . . . . 0.0 110.302 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -89.91 -13.8 35.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 109.277 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.27 4.76 22.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.112 . . . . 0.0 109.29 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -90.51 -12.23 37.85 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 109.614 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 37.2 m -89.99 -19.94 23.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 110.037 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.09 11.89 17.23 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 0.0 110.322 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.521 1.138 . . . . 0.0 109.309 -179.989 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 7.7 mm-40 -88.95 -1.74 58.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.567 1.167 . . . . 0.0 110.296 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.9 -20.72 62.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.11 . . . . 0.0 109.279 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.21 -30.88 65.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 0.0 110.355 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.35 -30.88 67.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.528 1.142 . . . . 0.0 109.281 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.04 -30.94 71.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 110.283 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -81.0 -25.17 37.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 0.0 110.322 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 28.4 mtm180 -90.21 -28.86 18.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.112 . . . . 0.0 110.323 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 6.3 mt-10 -59.88 -26.67 66.06 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.505 1.128 . . . . 0.0 110.321 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.2 ttt85 -59.41 -30.24 68.32 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.554 1.159 . . . . 0.0 110.301 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -90.04 -13.82 35.16 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.137 . . . . 0.0 109.274 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.22 4.7 22.47 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.5 1.125 . . . . 0.0 109.319 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 1.0 OUTLIER -90.55 -12.14 38.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 109.604 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 30.3 m -90.05 -20.06 23.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 110.016 179.942 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.97 11.88 19.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 110.29 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.445 1.09 . . . . 0.0 109.281 -179.983 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.288 -0.634 . . . . 0.0 109.288 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 2.6 mm-40 -87.89 -1.9 58.27 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 110.267 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.71 -20.48 61.23 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.291 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -72.23 -31.17 65.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 110.331 179.948 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.11 -30.93 68.26 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.561 1.163 . . . . 0.0 109.308 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.9 -31.0 71.26 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 110.295 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -81.0 -25.18 37.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.106 . . . . 0.0 110.272 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 4.7 mtp85 -90.21 -28.8 18.63 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 110.285 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -61.35 -18.86 60.66 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 110.283 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.58 -27.77 66.56 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.143 . . . . 0.0 110.292 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -89.76 -13.79 36.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 109.319 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.29 4.76 22.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 109.298 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -90.49 -12.26 37.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.105 . . . . 0.0 109.631 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 70.8 m -90.04 -20.0 23.73 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.5 1.125 . . . . 0.0 110.014 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.0 11.98 18.96 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.564 1.165 . . . . 0.0 110.284 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.469 1.106 . . . . 0.0 109.325 179.979 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 30.8 mm100 -90.02 -1.75 58.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 110.298 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.79 -20.58 61.77 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 109.266 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.17 -31.18 65.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 110.309 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 27' ' ' ALA . . . . . 0.418 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -70.13 -30.94 68.24 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.56 1.162 . . . . 0.0 109.304 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -61.97 -30.93 71.26 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.526 1.141 . . . . 0.0 110.33 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 18.8 mt-10 -80.99 -25.2 37.45 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.514 1.134 . . . . 0.0 110.291 179.97 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.19 -28.82 18.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.102 . . . . 0.0 110.323 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.418 ' N ' ' O ' ' A' ' 27' ' ' ALA . 1.3 tt0 -65.8 -26.49 67.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.146 . . . . 0.0 110.267 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 2.9 tmt_? -59.38 -30.13 68.21 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.477 1.11 . . . . 0.0 110.32 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -89.94 -13.8 35.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.463 1.102 . . . . 0.0 109.302 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.3 4.78 22.39 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.485 1.115 . . . . 0.0 109.321 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 2.1 t-80 -90.52 -12.23 37.81 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.543 1.152 . . . . 0.0 109.613 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 9.6 t -90.07 -19.99 23.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 110.01 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.02 11.95 19.11 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 110.364 179.928 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.538 1.149 . . . . 0.0 109.286 179.96 . . . . . . . . 0 0 . 1 . 021 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 0 0 . 1 . 021 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 24.9 mm-40 -75.53 -1.86 26.28 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 1.12 . . . . 0.0 110.308 179.99 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.75 -20.52 61.47 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 109.31 179.985 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 2.2 ttt180 -72.23 -31.2 65.61 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.436 1.085 . . . . 0.0 110.282 -179.99 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 27' ' ' ALA . . . . . 0.519 ' HB1' ' OE1' ' A' ' 31' ' ' GLU . . . -70.08 -30.98 68.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.306 179.987 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 20.5 ttm-85 -61.91 -30.94 71.23 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 0.0 110.316 179.976 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 3.4 tt0 -81.03 -25.15 37.39 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.526 1.141 . . . . 0.0 110.32 179.986 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.21 -28.79 18.63 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.475 1.109 . . . . 0.0 110.332 179.943 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.519 ' OE1' ' HB1' ' A' ' 27' ' ' ALA . 0.1 OUTLIER -85.46 9.26 16.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.131 . . . . 0.0 110.289 179.971 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.78 -29.16 68.0 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 0.0 110.293 179.998 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.19 -13.81 37.48 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.432 1.083 . . . . 0.0 109.333 179.981 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.28 4.78 22.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.458 1.099 . . . . 0.0 109.272 -179.992 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 48.9 t-80 -90.56 -12.2 37.8 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 0.0 109.579 179.986 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 1.6 m -90.02 -20.02 23.74 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.545 1.153 . . . . 0.0 109.953 -179.985 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -89.97 11.9 19.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.435 1.084 . . . . 0.0 110.273 -179.978 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 109.298 -179.971 . . . . . . . . 0 0 . 1 . 022 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.34 -0.615 . . . . 0.0 109.34 . . . . . . . . . 0 0 . 1 . 022 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -86.12 -1.89 57.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 110.302 -179.988 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.67 -20.47 61.03 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.14 . . . . 0.0 109.338 -179.994 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -72.23 -31.16 65.58 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.528 1.142 . . . . 0.0 110.274 179.976 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 27' ' ' ALA . . . . . 0.405 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -70.1 -30.99 68.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 109.33 179.984 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 7.6 ttt180 -61.92 -30.94 71.23 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.572 1.17 . . . . 0.0 110.307 179.984 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -80.93 -25.29 37.55 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.104 . . . . 0.0 110.303 179.989 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.1 -28.81 18.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 0.0 110.349 179.967 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.405 ' N ' ' O ' ' A' ' 27' ' ' ALA . 5.4 tt0 -71.11 -22.76 62.04 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.563 1.165 . . . . 0.0 110.239 -179.949 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 3.8 mtp180 -59.61 -29.82 68.26 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.127 . . . . 0.0 110.295 -179.997 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -89.38 -13.81 36.96 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.526 1.141 . . . . 0.0 109.304 179.986 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.25 4.7 22.57 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.485 1.115 . . . . 0.0 109.299 -179.974 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 2.2 m-70 -90.5 -12.23 37.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.135 . . . . 0.0 109.6 -179.983 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 28.9 t -89.98 -20.18 23.6 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 110.012 179.989 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.92 11.96 18.86 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.127 . . . . 0.0 110.304 179.986 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 109.351 -179.989 . . . . . . . . 0 0 . 1 . 023 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 0 0 . 1 . 023 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 1.3 mp0 -88.9 -1.84 58.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 110.29 -179.977 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.08 -20.53 58.6 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.457 1.098 . . . . 0.0 109.313 179.976 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.16 -31.22 65.75 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.533 1.146 . . . . 0.0 110.262 -179.968 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.12 -30.89 68.2 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.477 1.111 . . . . 0.0 109.314 -179.966 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.01 -30.91 71.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.103 . . . . 0.0 110.305 179.978 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -81.0 -25.18 37.45 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.553 1.158 . . . . 0.0 110.347 179.959 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -90.22 -28.84 18.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.106 . . . . 0.0 110.25 -179.986 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -66.88 -24.58 66.13 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 110.303 -179.985 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.1 ttt85 -59.49 -29.49 67.88 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.492 1.12 . . . . 0.0 110.313 179.965 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -89.85 -13.79 35.72 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.504 1.127 . . . . 0.0 109.331 179.992 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.25 4.79 22.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 109.339 -179.987 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 2.1 t-80 -90.57 -12.2 37.76 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.516 1.135 . . . . 0.0 109.567 -179.973 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 1.4 t -89.99 -20.0 23.8 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.117 . . . . 0.0 110.059 179.974 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 2.9 ttm180 -90.05 12.03 18.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.575 1.172 . . . . 0.0 110.298 179.993 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 109.302 179.975 . . . . . . . . 0 0 . 1 . 024 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 0 0 . 1 . 024 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -82.8 -1.93 53.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.143 . . . . 0.0 110.316 179.956 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.34 -20.59 59.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 109.33 179.981 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.9 ttt180 -72.11 -31.17 65.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 0.0 110.318 -180.0 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 27' ' ' ALA . . . . . 0.408 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -70.08 -30.95 68.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 109.286 -179.983 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -61.9 -30.99 71.25 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.436 1.085 . . . . 0.0 110.293 179.98 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -80.98 -25.2 37.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 110.285 -179.968 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -90.17 -28.87 18.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 110.262 -179.974 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.408 ' N ' ' O ' ' A' ' 27' ' ' ALA . 17.3 tt0 -70.07 -24.86 63.31 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.539 1.15 . . . . 0.0 110.352 179.978 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -59.63 -30.05 68.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.491 1.119 . . . . 0.0 110.287 179.985 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -89.77 -13.72 36.12 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.553 1.158 . . . . 0.0 109.3 -179.984 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.34 4.81 22.41 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 109.278 -179.969 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 47.0 t60 -90.5 -12.27 37.75 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 109.601 179.964 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -90.0 -20.07 23.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 110.006 -179.957 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -90.01 11.94 19.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 0.0 110.296 -179.98 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.293 -179.98 . . . . . . . . 0 0 . 1 . 025 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.258 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 0 0 . 1 . 025 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 5.9 mp0 -81.3 -1.66 46.05 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.52 1.138 . . . . 0.0 110.255 -179.989 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.08 -20.42 62.58 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.549 1.155 . . . . 0.0 109.306 179.992 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 14.2 ttt180 -72.26 -31.22 65.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.118 . . . . 0.0 110.291 179.989 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.12 -30.92 68.23 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.469 1.106 . . . . 0.0 109.308 -179.976 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.03 -30.91 71.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.568 1.168 . . . . 0.0 110.242 -179.968 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -81.02 -25.19 37.38 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.535 1.147 . . . . 0.0 110.288 -179.969 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.18 -28.91 18.59 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.134 . . . . 0.0 110.27 179.994 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 -63.23 -26.68 68.9 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.472 1.107 . . . . 0.0 110.272 -179.951 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.42 -30.14 68.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 110.271 -179.974 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -90.02 -13.76 35.35 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.547 1.155 . . . . 0.0 109.303 -179.993 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.29 4.71 22.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.123 . . . . 0.0 109.249 -179.955 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 1.6 m80 -90.48 -12.28 37.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 109.585 -179.963 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 15.4 t -90.01 -19.93 23.85 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.501 1.126 . . . . 0.0 110.015 -179.988 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.97 11.97 18.94 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.498 1.124 . . . . 0.0 110.289 179.995 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.566 1.166 . . . . 0.0 109.29 179.988 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 CA-C-O 120.52 0.2 . . . . 0.0 110.995 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 2' ' ' GLU . . . . . 0.514 ' O ' HG23 ' A' ' 3' ' ' VAL . 2.3 pt-20 -55.86 140.14 43.47 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.499 1.124 . . . . 0.0 110.277 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 3' ' ' VAL . . . . . 0.514 HG23 ' O ' ' A' ' 2' ' ' GLU . 76.4 t -157.38 165.98 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 109.318 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 4' ' ' ALA . . . . . 0.501 ' N ' HG12 ' A' ' 3' ' ' VAL . . . -87.4 142.46 27.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.546 1.154 . . . . 0.0 109.237 -179.952 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 1.3 mmt -75.78 124.04 26.63 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.467 1.105 . . . . 0.0 110.996 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.3 t -93.71 157.6 2.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.127 . . . . 0.0 109.311 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 11.7 m -154.06 112.0 3.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.54 1.15 . . . . 0.0 110.029 179.949 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -71.9 104.18 3.41 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.471 1.107 . . . . 0.0 109.282 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 10.3 tt0 -161.73 157.72 24.76 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.566 1.166 . . . . 0.0 110.266 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 20.4 p -157.14 114.36 3.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 0.0 110.024 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 67.24 172.85 0.26 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 110.029 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -38.47 -63.14 1.02 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.513 1.133 . . . . 0.0 110.989 -179.937 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 37.0 t -176.92 70.83 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 N-CA-C 108.309 -0.997 . . . . 0.0 108.309 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -110.72 24.35 13.06 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.473 1.108 . . . . 0.0 109.328 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 174.51 99.84 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.521 1.138 . . . . 0.0 110.018 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 16' ' ' HIS . . . . . 0.408 ' O ' ' N ' ' A' ' 18' ' ' PRO . 0.2 OUTLIER -125.26 36.27 4.61 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.55 1.156 . . . . 0.0 109.593 -179.973 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 17' ' ' MET . . . . . 0.407 ' C ' ' O ' ' A' ' 16' ' ' HIS . 0.2 OUTLIER -36.87 97.8 0.14 Allowed Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.558 1.161 . . . . 0.0 111.018 -179.983 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 18' ' ' PRO . . . . . 0.408 ' N ' ' O ' ' A' ' 16' ' ' HIS . 18.1 Cg_endo -75.04 85.93 1.48 Allowed 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.475 1.777 . . . . 0.0 110.988 -179.955 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 19' ' ' TYR . . . . . 0.563 ' CZ ' ' HB1' ' A' ' 22' ' ' ALA . 0.3 OUTLIER -84.8 95.56 9.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.433 1.083 . . . . 0.0 111.019 -179.974 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -88.6 -107.11 1.04 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.532 1.145 . . . . 0.0 111.01 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 21' ' ' TYR . . . . . 0.418 ' O ' ' CB ' ' A' ' 24' ' ' GLN . 11.4 p90 -57.8 -15.82 9.5 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.452 0.736 . . . . 0.0 111.0 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.563 ' HB1' ' CZ ' ' A' ' 19' ' ' TYR . . . -55.74 -33.54 64.37 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.49 1.118 . . . . 0.0 109.337 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -89.6 14.84 10.61 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.471 1.107 . . . . 0.0 109.296 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 24' ' ' GLN . . . . . 0.418 ' CB ' ' O ' ' A' ' 21' ' ' TYR . 0.0 OUTLIER -89.98 -1.84 58.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 110.331 179.98 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.76 -20.44 61.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 0.0 109.27 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 4.6 ttt180 -72.25 -31.17 65.56 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 110.259 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.13 -30.95 68.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.525 1.141 . . . . 0.0 109.26 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 18.4 ttt180 -61.92 -30.95 71.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 110.324 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 12.2 mt-10 -80.98 -25.2 37.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 0.0 110.301 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -90.15 -28.83 18.67 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 110.363 179.943 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 3.3 mt-10 -58.59 -23.93 59.74 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.471 1.107 . . . . 0.0 110.33 179.943 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.14 -29.9 68.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 110.304 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.81 -13.81 35.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 109.288 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.27 4.78 22.29 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -90.53 -12.22 37.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.485 1.115 . . . . 0.0 109.581 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 41.0 t -90.03 -19.99 23.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.129 . . . . 0.0 110.015 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.98 11.93 19.09 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.525 1.14 . . . . 0.0 110.308 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -56.54 -61.82 2.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 109.275 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -85.7 69.23 10.59 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 109.284 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -88.13 -66.88 0.87 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.456 1.097 . . . . 0.0 109.271 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . 44.64 56.32 5.23 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 0.0 109.289 -179.954 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.454 ' O ' ' N ' ' A' ' 45' ' ' ALA . . . -116.01 -65.21 1.21 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.513 1.133 . . . . 0.0 109.342 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -48.25 -23.79 0.99 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 109.306 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 44' ' ' VAL . . . . . 0.406 ' N ' ' C ' ' A' ' 42' ' ' ALA . 0.9 OUTLIER -95.68 -31.23 4.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.528 1.142 . . . . 0.0 109.263 -179.964 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 45' ' ' ALA . . . . . 0.454 ' N ' ' O ' ' A' ' 42' ' ' ALA . . . -41.8 -59.68 1.61 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.553 1.158 . . . . 0.0 109.284 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -58.29 -58.0 10.4 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.456 1.097 . . . . 0.0 109.31 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -61.49 -176.54 0.08 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.516 1.135 . . . . 0.0 109.316 179.946 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 6.7 m 61.94 95.23 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 0.0 110.436 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -49.45 173.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.298 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 0.495 ' O ' HG12 ' A' ' 51' ' ' VAL . . . -84.82 50.02 1.84 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 109.297 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 51' ' ' VAL . . . . . 0.495 HG12 ' O ' ' A' ' 50' ' ' ALA . 10.9 p 46.22 52.15 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.487 1.117 . . . . 0.0 109.3 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 1.7 tt0 -122.52 144.74 48.89 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.524 1.14 . . . . 0.0 110.323 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -179.43 86.08 0.07 OUTLIER Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.488 1.118 . . . . 0.0 111.001 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -157.59 116.84 3.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.526 0.78 . . . . 0.0 110.389 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -132.45 178.06 18.32 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.471 1.107 . . . . 0.0 111.006 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 150.47 77.82 0.02 OUTLIER Glycine 0 CA--C 1.53 1.018 0 N-CA-C 110.981 -0.848 . . . . 0.0 110.981 179.944 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 81.9 p -66.68 147.02 53.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.564 0.802 . . . . 0.0 110.009 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . 150.66 160.39 9.33 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.453 1.095 . . . . 0.0 111.018 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -124.02 -60.19 0.19 Allowed Glycine 0 CA--C 1.53 1.019 0 N-CA-C 111.0 -0.84 . . . . 0.0 111.0 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 114.27 85.68 1.36 Allowed Glycine 0 CA--C 1.53 0.979 0 N-CA-C 111.017 -0.833 . . . . 0.0 111.017 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 128.67 11.71 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.488 1.783 . . . . 0.0 111.018 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 62' ' ' HIS . . . . . 0.402 ' O ' ' C ' ' A' ' 63' ' ' HIS . 44.8 p-80 -100.58 120.81 40.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.118 . . . . 0.0 109.609 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 63' ' ' HIS . . . . . 0.402 ' C ' ' O ' ' A' ' 62' ' ' HIS . 0.5 OUTLIER -39.86 134.76 1.38 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 109.607 -179.98 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 43.2 t-80 -136.3 141.16 43.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.108 . . . . 0.0 109.607 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER 62.23 99.33 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.118 . . . . 0.0 109.566 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 7.0 pm0 -79.71 168.12 19.75 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 0.0 110.304 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 67' ' ' THR . . . . . 0.497 HG22 ' N ' ' A' ' 68' ' ' ARG . 40.9 m -57.53 170.85 0.5 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.478 1.111 . . . . 0.0 110.426 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 68' ' ' ARG . . . . . 0.497 ' N ' HG22 ' A' ' 67' ' ' THR . 1.9 mtm105 -62.66 141.27 58.6 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.521 1.138 . . . . 0.0 110.276 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . -59.74 -61.95 6.66 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.492 1.12 . . . . 0.0 111.029 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . 64.09 167.39 0.16 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.518 0.776 . . . . 0.0 109.342 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 6.4 t80 41.15 92.64 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.485 1.115 . . . . 0.0 110.979 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -108.07 124.03 49.59 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.473 1.108 . . . . 0.0 110.02 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 80.6 p -93.13 127.78 38.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.156 . . . . 0.0 109.973 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 1.9 t60 -175.87 66.75 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.497 1.123 . . . . 0.0 109.592 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 22.3 t70 . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.45 1.094 . . . . 0.0 109.24 -179.963 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.302 0 CA-C-O 120.539 0.209 . . . . 0.0 111.037 . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -114.2 163.24 15.5 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.448 1.092 . . . . 0.0 110.261 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 3' ' ' VAL . . . . . 0.716 HG22 ' H ' ' A' ' 4' ' ' ALA . 3.8 p -91.58 -178.07 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.535 1.147 . . . . 0.0 109.315 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 4' ' ' ALA . . . . . 0.716 ' H ' HG22 ' A' ' 3' ' ' VAL . . . -63.38 154.58 31.52 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.519 1.137 . . . . 0.0 109.3 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 2.6 tpt -51.63 129.94 27.05 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 0.0 110.996 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.4 t -92.99 160.34 2.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.121 . . . . 0.0 109.305 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -68.89 105.27 2.31 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.49 1.119 . . . . 0.0 110.009 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.412 ' O ' ' O ' ' A' ' 9' ' ' GLU . . . -61.69 95.65 0.06 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.532 1.145 . . . . 0.0 109.315 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 9' ' ' GLU . . . . . 0.489 ' CG ' ' N ' ' A' ' 10' ' ' SER . 21.1 tt0 57.13 159.68 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.554 1.159 . . . . 0.0 110.329 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 10' ' ' SER . . . . . 0.489 ' N ' ' CG ' ' A' ' 9' ' ' GLU . 6.8 t -135.59 130.1 33.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.12 . . . . 0.0 109.992 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 17.6 m -153.77 154.61 34.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.55 1.156 . . . . 0.0 109.987 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 120.4 116.71 2.54 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.529 1.143 . . . . 0.0 111.024 -179.955 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -156.42 67.98 0.59 Allowed 'General case' 0 C--N 1.325 -0.494 0 N-CA-C 108.328 -0.99 . . . . 0.0 108.328 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.7 m-20 -92.78 24.33 3.67 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.1 . . . . 0.0 109.313 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 47.3 m 47.47 87.7 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.551 1.157 . . . . 0.0 110.0 -179.965 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 2.9 t60 -167.33 84.48 0.23 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.533 1.146 . . . . 0.0 109.586 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 17' ' ' MET . . . . . 0.49 ' N ' ' CD ' ' A' ' 18' ' ' PRO . 0.2 OUTLIER -69.92 -51.28 15.22 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.542 1.151 . . . . 0.0 110.994 179.988 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 18' ' ' PRO . . . . . 0.49 ' CD ' ' N ' ' A' ' 17' ' ' MET . 18.2 Cg_endo -75.04 86.45 1.42 Allowed 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.545 1.813 . . . . 0.0 110.995 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 2.3 t80 -87.62 65.0 8.34 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 110.995 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -71.8 -3.37 55.03 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.487 1.117 . . . . 0.0 111.02 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 25.9 t80 -63.19 -22.55 66.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 0.781 . . . . 0.0 111.025 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -90.83 33.44 0.93 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.13 . . . . 0.0 109.244 -179.952 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -90.08 -6.65 55.24 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.474 1.109 . . . . 0.0 109.289 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 14.3 mm-40 -82.54 -1.9 51.98 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.13 . . . . 0.0 110.311 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.25 -20.51 62.92 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.141 . . . . 0.0 109.281 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -72.16 -31.22 65.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.0 110.329 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.11 -30.95 68.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 109.285 -179.972 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.97 -30.91 71.25 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 110.329 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -81.03 -25.18 37.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 110.289 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 3.7 mtp180 -90.2 -28.79 18.64 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 110.333 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 2.6 mm-40 -66.89 -23.84 66.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.111 . . . . 0.0 110.287 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -59.79 -30.04 68.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 110.319 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -89.57 -13.86 36.33 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 0.0 109.312 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.26 4.78 22.26 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.456 1.098 . . . . 0.0 109.287 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 3.7 m-70 -90.56 -12.2 37.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.456 1.098 . . . . 0.0 109.596 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 24.9 p -90.07 -20.03 23.66 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 109.979 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.97 11.94 19.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 0.0 110.299 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -89.81 -60.2 2.0 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.459 1.099 . . . . 0.0 109.316 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -89.89 153.41 20.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.539 1.149 . . . . 0.0 109.304 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -88.67 -60.31 1.99 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 109.31 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . 63.5 61.65 1.01 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 109.26 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.442 ' O ' ' N ' ' A' ' 45' ' ' ALA . . . -118.17 -68.12 0.94 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.476 1.11 . . . . 0.0 109.29 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -48.44 -23.66 1.02 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 0.0 109.295 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 44' ' ' VAL . . . . . 0.41 ' N ' ' C ' ' A' ' 42' ' ' ALA . 0.9 OUTLIER -95.37 -31.11 4.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.146 . . . . 0.0 109.317 -179.984 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 45' ' ' ALA . . . . . 0.442 ' N ' ' O ' ' A' ' 42' ' ' ALA . . . -42.19 -58.55 2.1 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.134 . . . . 0.0 109.298 179.939 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -56.9 -60.82 3.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.319 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -59.03 -178.19 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.128 . . . . 0.0 109.299 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 3.0 m 62.23 84.48 0.14 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.569 1.168 . . . . 0.0 110.461 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -49.35 176.52 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.29 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 0.496 ' O ' ' CG1' ' A' ' 51' ' ' VAL . . . -84.85 50.04 1.84 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.507 1.129 . . . . 0.0 109.302 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 51' ' ' VAL . . . . . 0.496 ' CG1' ' O ' ' A' ' 50' ' ' ALA . 10.8 p 46.21 52.2 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 109.296 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 52' ' ' GLU . . . . . 0.402 ' HG2' ' N ' ' A' ' 53' ' ' GLY . 39.5 tt0 -108.9 155.73 20.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.455 1.097 . . . . 0.0 110.283 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 53' ' ' GLY . . . . . 0.402 ' N ' ' HG2' ' A' ' 52' ' ' GLU . . . -59.66 -79.26 0.11 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.533 1.145 . . . . 0.0 111.007 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 23.7 m 41.97 91.04 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 0.762 . . . . 0.0 110.418 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -55.11 165.62 3.24 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.476 1.11 . . . . 0.0 111.007 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -76.11 123.12 6.78 Favored Glycine 0 CA--C 1.53 0.992 0 N-CA-C 111.017 -0.833 . . . . 0.0 111.017 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 49.7 m -142.8 166.51 24.45 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.462 0.742 . . . . 0.0 110.01 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . -94.48 -127.65 5.01 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.512 1.132 . . . . 0.0 111.046 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 60.26 172.11 0.69 Allowed Glycine 0 CA--C 1.53 1.031 0 N-CA-C 110.996 -0.841 . . . . 0.0 110.996 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 168.44 -81.05 0.1 OUTLIER Glycine 0 CA--C 1.53 1.008 0 N-CA-C 110.984 -0.847 . . . . 0.0 110.984 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 171.08 19.02 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.48 1.779 . . . . 0.0 111.002 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 62' ' ' HIS . . . . . 0.402 ' O ' ' C ' ' A' ' 63' ' ' HIS . 7.1 m80 -117.93 174.61 6.1 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.475 1.109 . . . . 0.0 109.588 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 63' ' ' HIS . . . . . 0.402 ' C ' ' O ' ' A' ' 62' ' ' HIS . 2.7 t-80 -39.78 -62.52 0.69 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.492 1.12 . . . . 0.0 109.591 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER 60.57 172.89 0.1 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.123 . . . . 0.0 109.65 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER 63.13 146.52 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 109.593 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 66' ' ' GLN . . . . . 0.403 ' C ' ' OG1' ' A' ' 67' ' ' THR . 8.5 tt0 -64.33 174.18 1.75 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.452 1.095 . . . . 0.0 110.31 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 67' ' ' THR . . . . . 0.403 ' OG1' ' C ' ' A' ' 66' ' ' GLN . 14.0 m -157.33 170.39 22.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.568 1.168 . . . . 0.0 110.392 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -56.17 139.61 46.97 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.457 1.098 . . . . 0.0 110.3 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . -155.83 83.95 0.15 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.535 1.147 . . . . 0.0 110.987 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -90.58 117.6 29.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.465 0.744 . . . . 0.0 109.317 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 3.5 t80 -69.48 130.19 41.79 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.433 1.083 . . . . 0.0 110.998 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 26.9 t -86.19 116.54 24.45 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.521 1.138 . . . . 0.0 109.997 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 1.2 m -139.61 81.69 1.84 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 110.004 179.945 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 40.4 p-80 -90.28 148.91 22.59 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.128 . . . . 0.0 109.587 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 2.6 p-10 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.462 1.101 . . . . 0.0 109.291 -179.97 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.342 0 CA-C-O 120.474 0.178 . . . . 0.0 111.035 . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 1.2 tp10 -139.73 109.37 6.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 110.295 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 20.0 t -92.61 158.48 2.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.113 . . . . 0.0 109.309 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -59.58 111.05 1.27 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.534 1.146 . . . . 0.0 109.259 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER 59.63 100.75 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 111.007 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.4 t -117.71 158.2 18.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.115 . . . . 0.0 109.31 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -143.64 86.83 1.9 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.46 1.1 . . . . 0.0 109.99 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -72.83 77.49 1.14 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.488 1.118 . . . . 0.0 109.291 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -39.15 151.29 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.463 1.102 . . . . 0.0 110.283 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -161.97 138.19 7.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.115 . . . . 0.0 109.968 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 18.0 m -155.89 145.54 21.1 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.133 . . . . 0.0 110.002 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 103.49 149.86 21.2 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.504 1.127 . . . . 0.0 110.993 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 49.1 t 63.97 69.46 0.54 Allowed 'General case' 0 C--N 1.325 -0.479 0 N-CA-C 108.311 -0.996 . . . . 0.0 108.311 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.7 m-20 -92.95 24.36 3.73 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.462 1.101 . . . . 0.0 109.3 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 61.42 78.23 0.3 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.536 1.147 . . . . 0.0 110.002 179.955 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 3.1 t-160 -173.47 61.43 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.529 1.143 . . . . 0.0 109.609 -179.957 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 31.4 mtt -84.79 156.25 61.36 Favored Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.526 1.141 . . . . 0.0 110.945 -179.926 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 116.17 4.51 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.478 1.778 . . . . 0.0 111.038 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 97.1 m-85 -40.96 102.83 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.478 1.111 . . . . 0.0 111.018 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -158.71 -106.31 0.22 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.486 1.116 . . . . 0.0 111.026 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -38.22 -33.81 0.1 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.491 0.759 . . . . 0.0 110.994 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -62.17 -59.92 4.35 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.49 1.118 . . . . 0.0 109.293 -179.947 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -75.72 -5.34 45.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.529 1.143 . . . . 0.0 109.275 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -87.98 -1.65 58.12 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.472 1.108 . . . . 0.0 110.293 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.54 -19.76 62.49 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.099 . . . . 0.0 109.348 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 26' ' ' ARG . . . . . 0.433 ' O ' ' CG ' ' A' ' 29' ' ' GLU . 0.0 OUTLIER -74.38 -28.0 60.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.536 1.148 . . . . 0.0 110.331 179.939 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -74.14 -28.61 61.41 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.46 1.1 . . . . 0.0 109.275 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.79 -33.3 75.35 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.554 1.158 . . . . 0.0 110.335 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 29' ' ' GLU . . . . . 0.433 ' CG ' ' O ' ' A' ' 26' ' ' ARG . 0.8 OUTLIER -80.99 -23.66 38.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 110.261 179.995 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 30' ' ' ARG . . . . . 0.404 ' N ' ' HG3' ' A' ' 29' ' ' GLU . 2.0 mmt85 -90.48 -28.8 18.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 110.288 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.5 mm-40 -65.32 -27.8 68.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 110.268 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 2.0 tpt85 -59.27 -30.54 68.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 110.318 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -89.97 -13.89 35.2 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.461 1.101 . . . . 0.0 109.337 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.24 4.8 22.14 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.466 1.104 . . . . 0.0 109.336 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -90.61 -12.15 37.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.553 1.158 . . . . 0.0 109.578 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -90.08 -20.06 23.62 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.463 1.102 . . . . 0.0 109.992 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -89.96 11.95 18.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 110.341 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -64.78 -59.33 4.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.518 1.136 . . . . 0.0 109.275 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -55.22 147.46 16.51 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.452 1.095 . . . . 0.0 109.3 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 40' ' ' ALA . . . . . 0.677 ' O ' ' HB3' ' A' ' 41' ' ' ALA . . . -42.81 -59.49 1.94 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.46 1.1 . . . . 0.0 109.325 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 41' ' ' ALA . . . . . 0.677 ' HB3' ' O ' ' A' ' 40' ' ' ALA . . . 83.1 39.36 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 0.0 109.32 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.449 ' O ' ' N ' ' A' ' 45' ' ' ALA . . . -108.91 -55.36 2.41 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.53 1.144 . . . . 0.0 109.313 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -48.84 -23.37 1.06 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.425 1.078 . . . . 0.0 109.291 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 44' ' ' VAL . . . . . 0.624 HG22 ' O ' ' A' ' 48' ' ' THR . 0.9 OUTLIER -94.82 -31.08 4.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.526 1.141 . . . . 0.0 109.322 179.965 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 45' ' ' ALA . . . . . 0.449 ' N ' ' O ' ' A' ' 42' ' ' ALA . . . -40.46 -38.37 0.83 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 0.0 109.299 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -89.99 -76.08 0.43 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.472 1.108 . . . . 0.0 109.3 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.422 ' O ' ' C ' ' A' ' 48' ' ' THR . . . -77.8 111.34 13.52 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.437 1.086 . . . . 0.0 109.285 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 48' ' ' THR . . . . . 0.624 ' O ' HG22 ' A' ' 44' ' ' VAL . 11.9 p -36.54 -85.43 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.123 . . . . 0.0 110.368 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -44.34 140.67 2.15 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.499 1.124 . . . . 0.0 109.289 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 0.518 ' HA ' HG23 ' A' ' 44' ' ' VAL . . . -84.87 50.07 1.85 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.52 1.138 . . . . 0.0 109.266 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 51' ' ' VAL . . . . . 0.739 HG13 ' O ' ' A' ' 51' ' ' VAL . 3.5 p -127.68 52.27 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.535 1.147 . . . . 0.0 109.288 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 25.4 tt0 -43.31 145.31 0.58 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.514 1.134 . . . . 0.0 110.287 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -69.48 -86.66 0.11 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.496 1.123 . . . . 0.0 111.03 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 4.2 m 39.57 89.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.569 0.805 . . . . 0.0 110.441 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -64.4 -145.52 0.03 OUTLIER Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.493 1.121 . . . . 0.0 111.017 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -49.55 155.59 2.07 Favored Glycine 0 CA--C 1.53 1.021 0 N-CA-C 110.992 -0.843 . . . . 0.0 110.992 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 1.2 m -111.62 169.52 8.76 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.548 0.793 . . . . 0.0 110.032 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . -88.46 -167.48 43.28 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.538 1.149 . . . . 0.0 111.028 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -141.18 -178.27 17.28 Favored Glycine 0 CA--C 1.53 0.998 0 N-CA-C 110.963 -0.855 . . . . 0.0 110.963 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -127.12 75.18 0.42 Allowed Glycine 0 CA--C 1.53 0.986 0 N-CA-C 111.054 -0.819 . . . . 0.0 111.054 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 169.37 22.78 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.512 1.796 . . . . 0.0 111.011 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 62' ' ' HIS . . . . . 0.403 ' O ' ' C ' ' A' ' 63' ' ' HIS . 0.3 OUTLIER -132.06 164.28 26.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.129 . . . . 0.0 109.561 -179.989 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 63' ' ' HIS . . . . . 0.403 ' C ' ' O ' ' A' ' 62' ' ' HIS . 0.0 OUTLIER -39.82 149.29 0.06 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.466 1.104 . . . . 0.0 109.606 -179.989 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 2.0 t60 -110.9 64.19 0.61 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.536 1.147 . . . . 0.0 109.583 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER 65.32 133.8 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.582 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 3.8 pm0 -85.59 179.51 7.1 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.46 1.1 . . . . 0.0 110.295 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 67' ' ' THR . . . . . 0.746 HG23 ' N ' ' A' ' 68' ' ' ARG . 1.2 t -173.57 -161.16 0.13 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 110.413 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 68' ' ' ARG . . . . . 0.746 ' N ' HG23 ' A' ' 67' ' ' THR . 0.0 OUTLIER -58.8 166.17 2.02 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.469 1.105 . . . . 0.0 110.321 179.994 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . 119.86 100.2 1.83 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.512 1.133 . . . . 0.0 110.971 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -173.74 107.16 0.13 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 0.759 . . . . 0.0 109.304 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 30.8 t80 -152.99 110.86 3.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 111.002 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 8.1 t 63.44 142.79 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.542 1.151 . . . . 0.0 110.006 -179.97 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 83.2 p -165.17 143.0 6.11 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.492 1.12 . . . . 0.0 110.025 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 66.0 t60 66.2 107.26 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.11 . . . . 0.0 109.604 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 17.6 m-20 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.125 . . . . 0.0 109.266 179.969 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.316 0 CA-C-O 120.508 0.195 . . . . 0.0 111.023 . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 2.0 tm-20 -102.21 78.85 1.8 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 110.307 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' VAL . . . . . 0.454 HG12 ' N ' ' A' ' 4' ' ' ALA . 58.5 t -131.33 162.94 38.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.456 1.098 . . . . 0.0 109.315 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 4' ' ' ALA . . . . . 0.454 ' N ' HG12 ' A' ' 3' ' ' VAL . . . -87.84 132.3 34.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.111 . . . . 0.0 109.303 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -48.65 143.46 5.11 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.525 1.14 . . . . 0.0 111.027 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.2 t -95.19 157.07 3.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.54 1.15 . . . . 0.0 109.29 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 88.9 p 179.49 166.41 1.09 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.528 1.143 . . . . 0.0 109.997 -179.961 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.415 ' O ' ' O ' ' A' ' 9' ' ' GLU . . . -82.73 64.68 7.48 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.471 1.107 . . . . 0.0 109.316 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 9' ' ' GLU . . . . . 0.42 ' HG3' ' N ' ' A' ' 10' ' ' SER . 10.3 tp10 58.6 153.08 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.102 . . . . 0.0 110.259 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 10' ' ' SER . . . . . 0.42 ' N ' ' HG3' ' A' ' 9' ' ' GLU . 10.9 p 56.35 169.4 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.518 1.136 . . . . 0.0 110.044 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 88.3 p -102.87 80.47 1.88 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.427 1.079 . . . . 0.0 109.974 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 69.82 -89.96 0.31 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.508 1.13 . . . . 0.0 110.994 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 26.7 p 178.7 57.25 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 N-CA-C 108.267 -1.012 . . . . 0.0 108.267 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -101.17 24.36 9.57 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.516 1.135 . . . . 0.0 109.303 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 64.1 p 177.64 86.38 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.492 1.12 . . . . 0.0 110.016 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 12.4 t-80 -171.29 55.41 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.479 1.112 . . . . 0.0 109.643 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 17' ' ' MET . . . . . 0.478 ' N ' ' CD ' ' A' ' 18' ' ' PRO . 1.5 ttt -74.46 -51.7 4.18 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 111.035 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 18' ' ' PRO . . . . . 0.478 ' CD ' ' N ' ' A' ' 17' ' ' MET . 18.3 Cg_endo -75.01 170.3 20.73 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.459 1.768 . . . . 0.0 111.001 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 20.0 m-85 -56.72 159.51 3.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 0.0 111.03 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -158.74 -106.23 0.22 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.491 1.12 . . . . 0.0 110.987 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 87.8 m-85 -84.39 45.73 1.15 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 0.766 . . . . 0.0 111.008 -179.963 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -89.06 -71.28 0.61 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 0.0 109.318 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -89.98 15.98 9.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 109.314 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 1.5 tp-100 -83.97 -1.9 55.55 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.108 . . . . 0.0 110.28 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.65 -20.5 61.0 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.128 . . . . 0.0 109.31 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.25 -31.16 65.55 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 0.0 110.285 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.13 -30.98 68.3 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 109.241 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 4.2 ttt180 -61.92 -31.0 71.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.551 1.157 . . . . 0.0 110.29 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 14.2 mt-10 -80.98 -25.2 37.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 110.292 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 2.9 mtt-85 -90.19 -28.79 18.65 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 110.263 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.5 mt-10 -57.49 -26.76 61.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 110.294 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 2.0 tpt180 -59.41 -30.15 68.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.14 . . . . 0.0 110.353 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -90.0 -13.86 35.17 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.112 . . . . 0.0 109.316 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.21 4.72 22.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.296 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.9 OUTLIER -90.47 -12.22 37.99 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 0.0 109.602 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 53.8 m -90.0 -20.08 23.69 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.545 1.153 . . . . 0.0 109.983 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.96 11.93 19.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 0.0 110.324 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -64.05 -61.08 2.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 1.12 . . . . 0.0 109.282 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -81.55 67.14 7.39 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 109.358 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 40' ' ' ALA . . . . . 0.446 ' O ' ' HB3' ' A' ' 41' ' ' ALA . . . -87.65 -61.92 1.61 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.499 1.125 . . . . 0.0 109.307 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 41' ' ' ALA . . . . . 0.795 ' O ' ' HB2' ' A' ' 45' ' ' ALA . . . 69.2 59.78 0.33 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 109.309 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.451 ' O ' ' N ' ' A' ' 45' ' ' ALA . . . -103.19 -77.42 0.56 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.147 . . . . 0.0 109.243 -179.955 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -50.06 -22.48 1.64 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.531 1.144 . . . . 0.0 109.326 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -92.23 -30.99 4.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.473 1.108 . . . . 0.0 109.303 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 45' ' ' ALA . . . . . 0.795 ' HB2' ' O ' ' A' ' 41' ' ' ALA . . . -46.96 -61.95 1.63 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.331 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -56.27 -56.95 14.71 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.553 1.158 . . . . 0.0 109.264 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -61.47 -170.98 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.463 1.102 . . . . 0.0 109.288 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 16.5 m 61.31 82.95 0.16 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 110.401 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -47.99 135.3 12.79 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 109.277 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 0.419 ' C ' HG23 ' A' ' 51' ' ' VAL . . . -84.81 50.03 1.84 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.546 1.154 . . . . 0.0 109.293 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 51' ' ' VAL . . . . . 0.419 HG23 ' C ' ' A' ' 50' ' ' ALA . 61.1 t -151.8 64.08 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.535 1.147 . . . . 0.0 109.299 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 2.5 tt0 -54.43 168.47 0.25 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.493 1.121 . . . . 0.0 110.281 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -156.72 76.9 0.2 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.516 1.135 . . . . 0.0 111.0 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 14.5 p -95.74 177.14 5.88 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 0.761 . . . . 0.0 110.377 -179.949 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -129.6 120.52 3.18 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.512 1.133 . . . . 0.0 111.012 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -117.9 -162.34 12.35 Favored Glycine 0 CA--C 1.53 1.025 0 N-CA-C 110.978 -0.849 . . . . 0.0 110.978 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -55.11 151.24 9.47 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 0.768 . . . . 0.0 109.982 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . -130.71 -163.52 11.02 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.506 1.129 . . . . 0.0 111.014 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -64.49 163.23 36.04 Favored Glycine 0 CA--C 1.529 0.953 0 N-CA-C 111.036 -0.826 . . . . 0.0 111.036 179.928 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -126.37 -150.53 7.62 Favored Glycine 0 CA--C 1.53 0.991 0 N-CA-C 111.004 -0.838 . . . . 0.0 111.004 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 177.92 7.95 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.488 1.783 . . . . 0.0 111.017 179.956 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 62' ' ' HIS . . . . . 0.401 ' O ' ' C ' ' A' ' 63' ' ' HIS . 0.8 OUTLIER -132.24 138.94 48.11 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 109.617 179.991 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 63' ' ' HIS . . . . . 0.401 ' C ' ' O ' ' A' ' 62' ' ' HIS . 0.0 OUTLIER -39.83 151.73 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.444 1.09 . . . . 0.0 109.563 -179.975 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 64' ' ' HIS . . . . . 0.508 ' O ' ' CB ' ' A' ' 65' ' ' HIS . 19.1 t-160 -163.54 128.4 2.95 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.14 . . . . 0.0 109.599 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 65' ' ' HIS . . . . . 0.508 ' CB ' ' O ' ' A' ' 64' ' ' HIS . 0.6 OUTLIER 161.36 165.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 0.0 109.611 -179.99 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 7.3 tt0 -147.35 174.44 11.66 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.104 . . . . 0.0 110.28 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 3.7 m -57.46 161.76 3.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 110.409 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -60.43 168.81 1.94 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 0.0 110.272 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . -57.91 -96.0 0.01 OUTLIER Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.515 1.134 . . . . 0.0 111.003 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -142.17 145.35 34.08 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.421 0.718 . . . . 0.0 109.288 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -127.2 105.51 8.61 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 0.0 110.973 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -159.17 151.38 21.15 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.48 1.112 . . . . 0.0 109.957 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER 63.92 142.91 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.462 1.102 . . . . 0.0 109.995 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 2.6 t-160 64.31 130.2 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.558 1.161 . . . . 0.0 109.593 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 25.8 t0 . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.467 1.104 . . . . 0.0 109.309 -179.993 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' MET . . . . . 0.44 ' O ' ' N ' ' A' ' 3' ' ' VAL . 1.3 mpp? . . . . . 0 N--CA 1.453 -0.292 0 CA-C-O 120.521 0.2 . . . . 0.0 110.993 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 2' ' ' GLU . . . . . 0.734 ' O ' HG12 ' A' ' 3' ' ' VAL . 0.1 OUTLIER -68.22 65.95 0.11 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 110.31 -179.991 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 3' ' ' VAL . . . . . 0.734 HG12 ' O ' ' A' ' 2' ' ' GLU . 6.2 p 50.47 179.55 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 0.0 109.265 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 4' ' ' ALA . . . . . 0.734 ' H ' HG22 ' A' ' 3' ' ' VAL . . . -62.98 160.08 15.68 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.546 1.154 . . . . 0.0 109.303 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -58.05 163.67 2.69 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 111.009 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.4 t -86.26 158.44 3.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 0.0 109.335 179.959 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 11.8 m -61.41 136.77 58.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.53 1.144 . . . . 0.0 109.969 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -81.33 97.49 7.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 109.334 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -59.61 163.5 4.2 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.479 1.112 . . . . 0.0 110.255 -179.925 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 88.3 p -96.94 113.82 25.38 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.546 1.154 . . . . 0.0 110.009 -180.0 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 67.05 153.52 0.08 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 0.0 109.953 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 108.18 113.44 3.69 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.499 1.125 . . . . 0.0 110.992 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 1.2 m 46.52 53.9 9.31 Favored 'General case' 0 C--N 1.325 -0.464 0 N-CA-C 108.318 -0.993 . . . . 0.0 108.318 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -104.61 24.41 11.77 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.538 1.148 . . . . 0.0 109.311 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 21.0 m -125.94 66.68 1.19 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 110.0 179.96 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 9.9 t-160 51.61 81.22 0.08 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 109.573 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 2.3 ptt? -89.6 153.55 48.0 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.548 1.155 . . . . 0.0 111.004 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 78.74 2.82 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.549 1.815 . . . . 0.0 111.032 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 5.1 t80 -89.18 88.77 7.66 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.146 . . . . 0.0 111.046 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -158.79 -106.33 0.22 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.458 1.099 . . . . 0.0 110.993 -179.972 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 35.8 p90 -57.57 -16.01 8.93 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 0.768 . . . . 0.0 111.029 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -70.83 -40.48 72.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.551 1.157 . . . . 0.0 109.321 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -90.0 9.99 25.83 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.45 1.093 . . . . 0.0 109.268 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 54.8 mm-40 -90.07 -1.94 58.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.474 1.108 . . . . 0.0 110.28 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.65 -20.42 60.79 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.534 1.146 . . . . 0.0 109.314 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.19 -31.32 65.78 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.487 1.117 . . . . 0.0 110.328 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.401 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -69.94 -31.04 68.59 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 109.27 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.9 -30.92 71.21 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 110.283 -179.958 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -80.94 -25.25 37.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 110.265 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -90.17 -28.81 18.66 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.452 1.095 . . . . 0.0 110.286 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.401 ' N ' ' O ' ' A' ' 27' ' ' ALA . 3.5 tm-20 -65.17 -24.56 67.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 110.335 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.9 tmt_? -59.58 -29.8 68.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.532 1.145 . . . . 0.0 110.289 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.93 -13.85 35.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.513 1.133 . . . . 0.0 109.31 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.21 4.81 22.0 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.538 1.149 . . . . 0.0 109.338 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 79.5 t60 -90.57 -12.22 37.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.111 . . . . 0.0 109.609 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -90.01 -20.02 23.75 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.48 1.112 . . . . 0.0 110.049 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -89.91 11.95 18.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.14 . . . . 0.0 110.289 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -70.78 -61.3 1.82 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 0.0 109.285 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -53.47 -58.36 7.41 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.111 . . . . 0.0 109.32 -179.962 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -44.12 -64.63 0.64 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 0.0 109.257 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 41' ' ' ALA . . . . . 0.516 ' O ' ' HB2' ' A' ' 45' ' ' ALA . . . 63.33 50.26 2.99 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.144 . . . . 0.0 109.337 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.442 ' O ' ' N ' ' A' ' 45' ' ' ALA . . . -77.26 -62.32 1.69 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 0.0 109.311 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -47.82 -24.17 0.92 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 109.292 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 44' ' ' VAL . . . . . 0.42 ' N ' ' C ' ' A' ' 42' ' ' ALA . 0.9 OUTLIER -96.41 -31.16 3.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.464 1.102 . . . . 0.0 109.308 179.995 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 45' ' ' ALA . . . . . 0.516 ' HB2' ' O ' ' A' ' 41' ' ' ALA . . . -50.62 -41.44 54.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.533 1.145 . . . . 0.0 109.297 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -73.66 -37.26 65.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 109.278 -179.95 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -71.59 -166.28 0.19 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.529 1.143 . . . . 0.0 109.31 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 7.3 t 40.12 45.31 1.66 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.47 1.106 . . . . 0.0 110.412 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -44.47 157.73 0.06 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.465 1.103 . . . . 0.0 109.278 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 0.492 ' O ' ' CG1' ' A' ' 51' ' ' VAL . . . -84.86 50.08 1.85 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.539 1.149 . . . . 0.0 109.278 -179.944 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 51' ' ' VAL . . . . . 0.492 ' CG1' ' O ' ' A' ' 50' ' ' ALA . 10.9 p 46.24 52.14 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.456 1.098 . . . . 0.0 109.292 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 5.6 tt0 -77.13 165.24 24.84 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 0.0 110.327 179.945 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -143.59 68.71 0.43 Allowed Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.449 1.093 . . . . 0.0 111.015 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 23.4 m -151.81 99.12 2.54 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.502 0.766 . . . . 0.0 110.398 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -139.28 -59.01 0.04 OUTLIER Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.536 1.147 . . . . 0.0 111.032 179.95 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -56.27 -99.01 0.01 OUTLIER Glycine 0 CA--C 1.53 0.978 0 N-CA-C 110.98 -0.848 . . . . 0.0 110.98 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -123.62 158.52 31.3 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 0.751 . . . . 0.0 110.024 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . 145.1 78.32 0.03 OUTLIER Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.496 1.122 . . . . 0.0 111.002 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -119.36 -100.42 1.9 Allowed Glycine 0 CA--C 1.53 0.978 0 N-CA-C 111.024 -0.83 . . . . 0.0 111.024 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 163.88 -168.43 38.4 Favored Glycine 0 CA--C 1.53 0.974 0 N-CA-C 111.0 -0.84 . . . . 0.0 111.0 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 177.87 8.0 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.433 1.754 . . . . 0.0 111.033 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 62' ' ' HIS . . . . . . . . . . . . . 4.1 t-160 -112.76 -65.09 1.22 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.636 179.947 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 22.5 t-80 -169.26 154.23 5.77 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.526 1.141 . . . . 0.0 109.607 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 1.6 m-70 -93.78 -66.36 0.93 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 109.579 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 1.0 OUTLIER 71.19 144.2 0.06 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.553 1.158 . . . . 0.0 109.62 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -108.16 -161.84 0.79 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.436 1.085 . . . . 0.0 110.317 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 67' ' ' THR . . . . . 0.515 HG22 ' N ' ' A' ' 68' ' ' ARG . 24.0 m -159.51 171.52 19.54 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.513 1.133 . . . . 0.0 110.423 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 68' ' ' ARG . . . . . 0.515 ' N ' HG22 ' A' ' 67' ' ' THR . 9.4 mmt180 -48.27 157.14 0.34 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.447 1.092 . . . . 0.0 110.331 179.936 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . 173.95 105.87 0.19 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.514 1.134 . . . . 0.0 110.982 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -165.66 100.0 0.69 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.498 0.764 . . . . 0.0 109.291 -180.0 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 5.2 m-85 -72.65 137.24 45.93 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.565 1.166 . . . . 0.0 111.002 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 83.5 p -139.89 136.24 33.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 110.005 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 2.2 t -171.33 142.1 1.66 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 109.981 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 0.9 OUTLIER 67.04 109.95 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.576 1.173 . . . . 0.0 109.61 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 1.2 t70 . . . . . 0 C--N 1.324 -0.525 0 O-C-N 124.515 1.134 . . . . 0.0 109.287 179.969 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.488 0.185 . . . . 0.0 110.989 . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -49.25 161.44 0.17 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.534 1.146 . . . . 0.0 110.363 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 3' ' ' VAL . . . . . 0.427 HG12 ' N ' ' A' ' 4' ' ' ALA . 60.3 t -42.94 161.24 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.507 1.13 . . . . 0.0 109.294 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 4' ' ' ALA . . . . . 0.427 ' N ' HG12 ' A' ' 3' ' ' VAL . . . -85.8 115.47 23.47 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.513 1.133 . . . . 0.0 109.314 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 6.6 ttt -131.73 85.48 2.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.111 . . . . 0.0 111.007 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' VAL . . . . . 0.483 HG12 ' N ' ' A' ' 7' ' ' SER . 21.7 t -125.56 167.1 20.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.51 1.131 . . . . 0.0 109.279 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 7' ' ' SER . . . . . 0.483 ' N ' HG12 ' A' ' 6' ' ' VAL . 56.9 p -66.61 94.46 0.29 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.511 1.132 . . . . 0.0 109.991 179.952 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -69.43 82.36 0.39 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.554 1.159 . . . . 0.0 109.308 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -51.42 170.64 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.441 1.088 . . . . 0.0 110.302 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 85.7 p -112.86 80.09 1.31 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.101 . . . . 0.0 110.01 -179.963 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 55.25 171.26 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 110.012 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -50.49 -50.14 36.85 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.502 1.127 . . . . 0.0 111.016 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 41.8 t 52.32 68.06 0.88 Allowed 'General case' 0 C--N 1.325 -0.492 0 N-CA-C 108.296 -1.002 . . . . 0.0 108.296 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.6 m-20 -93.24 24.27 3.94 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.46 1.1 . . . . 0.0 109.316 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 55.9 90.85 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.136 . . . . 0.0 110.036 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 16' ' ' HIS . . . . . 0.432 ' O ' ' CG ' ' A' ' 16' ' ' HIS . 0.1 OUTLIER -91.28 43.36 1.14 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.547 1.155 . . . . 0.0 109.584 -179.938 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 17' ' ' MET . . . . . 0.41 ' C ' ' O ' ' A' ' 16' ' ' HIS . 63.9 mtm -36.93 97.85 0.14 Allowed Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.481 1.113 . . . . 0.0 110.983 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 18' ' ' PRO . . . . . 0.442 ' O ' ' N ' ' A' ' 20' ' ' GLY . 18.3 Cg_endo -75.03 129.81 12.66 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.474 1.776 . . . . 0.0 110.963 -179.967 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 19' ' ' TYR . . . . . 0.585 ' CD2' ' O ' ' A' ' 19' ' ' TYR . 43.7 t80 -61.3 80.24 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 0.0 111.038 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 20' ' ' GLY . . . . . 0.442 ' N ' ' O ' ' A' ' 18' ' ' PRO . . . -158.31 -106.42 0.23 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.485 1.116 . . . . 0.0 111.001 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 21' ' ' TYR . . . . . 0.434 ' CD1' ' C ' ' A' ' 21' ' ' TYR . 8.8 p90 -57.03 -16.43 7.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.546 0.792 . . . . 0.0 111.009 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -64.23 -35.03 79.47 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.322 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -89.03 13.98 11.7 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.125 . . . . 0.0 109.259 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -90.01 -1.79 58.02 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.582 1.176 . . . . 0.0 110.306 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.82 -20.55 61.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 109.284 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.09 -31.32 65.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.554 1.159 . . . . 0.0 110.315 179.962 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.413 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -69.91 -31.04 68.61 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.112 . . . . 0.0 109.314 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.89 -30.93 71.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.461 1.101 . . . . 0.0 110.294 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 2.5 tt0 -81.0 -25.19 37.43 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.489 1.118 . . . . 0.0 110.291 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.19 -28.83 18.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.471 1.107 . . . . 0.0 110.326 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.413 ' N ' ' O ' ' A' ' 27' ' ' ALA . 59.0 tt0 -66.84 -23.1 65.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.546 1.154 . . . . 0.0 110.33 179.947 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -59.46 -29.31 67.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.146 . . . . 0.0 110.313 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -89.75 -13.75 36.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.562 1.164 . . . . 0.0 109.287 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.22 4.72 22.4 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.558 1.161 . . . . 0.0 109.307 179.926 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -90.51 -12.23 37.83 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.488 1.117 . . . . 0.0 109.609 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -90.0 -19.99 23.79 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.575 1.172 . . . . 0.0 110.001 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -90.02 11.93 19.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.134 . . . . 0.0 110.289 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -78.74 -50.18 11.81 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.521 1.138 . . . . 0.0 109.299 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -68.49 -51.95 37.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.287 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -41.4 -62.33 0.88 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.11 . . . . 0.0 109.265 -179.959 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . 63.3 61.24 1.08 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 109.299 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.453 ' O ' ' N ' ' A' ' 45' ' ' ALA . . . -100.61 -59.43 1.7 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.52 1.138 . . . . 0.0 109.301 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -48.93 -23.29 1.06 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 0.0 109.307 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 44' ' ' VAL . . . . . 0.448 ' O ' ' N ' ' A' ' 47' ' ' ALA . 0.9 OUTLIER -94.63 -31.07 4.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 109.262 -179.967 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 45' ' ' ALA . . . . . 0.453 ' N ' ' O ' ' A' ' 42' ' ' ALA . . . -46.12 -32.31 2.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.53 1.144 . . . . 0.0 109.27 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -87.5 -33.17 19.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.44 1.088 . . . . 0.0 109.342 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 44' ' ' VAL . . . -90.18 18.04 6.39 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.467 1.104 . . . . 0.0 109.323 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 48' ' ' THR . . . . . 0.445 ' N ' ' O ' ' A' ' 44' ' ' VAL . 1.0 OUTLIER -36.5 108.13 0.07 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.45 1.094 . . . . 0.0 110.396 -179.992 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -48.64 122.15 5.28 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.515 1.135 . . . . 0.0 109.314 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -84.89 50.02 1.84 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.546 1.154 . . . . 0.0 109.318 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 51' ' ' VAL . . . . . 0.447 ' O ' HG12 ' A' ' 51' ' ' VAL . 46.1 t -140.0 54.26 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.503 1.127 . . . . 0.0 109.315 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 16.7 tt0 -109.37 150.6 27.8 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.533 1.146 . . . . 0.0 110.297 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 78.4 90.57 0.36 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.516 1.135 . . . . 0.0 110.985 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 13.7 t -41.86 118.78 1.17 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.492 0.76 . . . . 0.0 110.397 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -52.37 135.81 36.33 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.532 1.145 . . . . 0.0 111.008 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -127.47 166.24 20.26 Favored Glycine 0 CA--C 1.53 1.026 0 N-CA-C 110.986 -0.845 . . . . 0.0 110.986 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 66.0 p -108.94 119.87 40.85 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 0.762 . . . . 0.0 109.977 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . -119.73 -164.9 12.8 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.465 1.103 . . . . 0.0 110.965 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 135.21 91.53 0.36 Allowed Glycine 0 CA--C 1.53 1.008 0 N-CA-C 111.003 -0.839 . . . . 0.0 111.003 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -129.13 97.07 0.41 Allowed Glycine 0 CA--C 1.53 1.025 0 N-CA-C 110.988 -0.845 . . . . 0.0 110.988 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 157.54 42.92 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.513 1.797 . . . . 0.0 111.02 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 62' ' ' HIS . . . . . . . . . . . . . 4.5 t-160 -166.03 167.78 16.17 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.476 1.11 . . . . 0.0 109.543 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 63' ' ' HIS . . . . . 0.464 ' O ' ' CG ' ' A' ' 63' ' ' HIS . 3.3 t-80 49.36 81.73 0.05 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 109.613 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -93.7 -62.63 1.32 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.618 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 2.4 t-80 64.1 112.95 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 0.0 109.554 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -128.33 177.74 6.74 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.525 1.141 . . . . 0.0 110.314 179.937 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 67' ' ' THR . . . . . 0.471 HG22 ' H ' ' A' ' 68' ' ' ARG . 32.3 m -60.06 172.52 0.77 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.549 1.156 . . . . 0.0 110.414 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 68' ' ' ARG . . . . . 0.471 ' H ' HG22 ' A' ' 67' ' ' THR . 0.2 OUTLIER -41.74 158.93 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.146 . . . . 0.0 110.315 -179.989 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . -104.07 -59.78 0.69 Allowed Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.578 1.174 . . . . 0.0 110.962 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -172.69 104.45 0.15 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.537 0.787 . . . . 0.0 109.311 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -128.23 126.91 41.86 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.495 1.122 . . . . 0.0 110.956 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 90.7 p -145.46 162.53 37.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 0.0 110.005 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -156.56 159.72 38.8 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 1.113 . . . . 0.0 109.986 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 55.3 t-80 -160.08 72.41 0.5 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 109.596 179.958 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 36.2 m-20 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.564 1.165 . . . . 0.0 109.28 179.988 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.28 0 CA-C-O 120.495 0.188 . . . . 0.0 110.97 . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 2.8 tp10 -84.61 77.27 10.07 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.533 1.146 . . . . 0.0 110.297 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 24.6 t -74.78 159.32 5.57 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.504 1.127 . . . . 0.0 109.311 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -61.43 123.54 18.11 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 0.0 109.289 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -60.94 153.03 26.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.538 1.149 . . . . 0.0 111.0 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 6' ' ' VAL . . . . . 0.405 HG12 ' N ' ' A' ' 7' ' ' SER . 12.1 t -54.59 165.48 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 109.291 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' SER . . . . . 0.405 ' N ' HG12 ' A' ' 6' ' ' VAL . 17.3 t 63.5 157.88 0.07 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.464 1.102 . . . . 0.0 110.037 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -83.96 61.39 6.4 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.525 1.141 . . . . 0.0 109.304 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 5.8 tt0 -65.54 154.92 37.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.134 . . . . 0.0 110.302 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -178.13 150.71 0.61 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.557 1.161 . . . . 0.0 109.989 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 73.1 m -97.86 114.56 26.65 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.121 . . . . 0.0 109.978 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -99.09 72.26 0.53 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.502 1.126 . . . . 0.0 110.964 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 85.3 m 64.59 87.29 0.12 Allowed 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 108.283 -1.006 . . . . 0.0 108.283 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -93.57 24.33 4.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.518 1.136 . . . . 0.0 109.28 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 87.7 p 49.34 88.22 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.535 1.147 . . . . 0.0 109.969 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 1.2 p-80 -101.25 49.01 0.88 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.514 1.134 . . . . 0.0 109.626 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 17' ' ' MET . . . . . 0.491 ' N ' ' CD ' ' A' ' 18' ' ' PRO . 0.0 OUTLIER -73.14 -51.39 6.03 Favored Pre-proline 0 C--N 1.326 -0.45 0 O-C-N 124.496 1.123 . . . . 0.0 110.998 179.986 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 18' ' ' PRO . . . . . 0.491 ' CD ' ' N ' ' A' ' 17' ' ' MET . 18.4 Cg_endo -74.97 82.56 1.97 Allowed 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.467 1.772 . . . . 0.0 111.018 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 7.8 m-85 -74.4 65.0 1.19 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 111.033 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -70.99 -4.1 54.12 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.509 1.131 . . . . 0.0 110.994 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 7.9 m-85 -62.45 -24.89 67.69 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 0.758 . . . . 0.0 110.977 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -64.12 -37.5 87.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 109.344 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -78.88 -5.76 54.4 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.138 . . . . 0.0 109.247 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 4.7 mm-40 -89.94 -1.83 58.05 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.14 . . . . 0.0 110.278 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.97 -20.68 62.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.472 1.107 . . . . 0.0 109.297 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.0 -31.28 66.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 110.327 179.942 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -69.98 -30.97 68.45 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.143 . . . . 0.0 109.305 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 2.8 ttp180 -61.87 -30.97 71.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 110.314 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -80.94 -25.17 37.63 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.108 . . . . 0.0 110.295 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 3.3 mtt180 -90.2 -28.89 18.58 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.472 1.108 . . . . 0.0 110.276 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -65.89 -19.07 65.75 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.517 1.136 . . . . 0.0 110.315 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.05 -27.94 67.36 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.467 1.105 . . . . 0.0 110.278 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.92 -13.8 35.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.254 -179.953 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.2 4.66 22.58 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 0.0 109.336 179.956 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -90.48 -12.17 38.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 109.607 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 60.4 p -90.03 -20.03 23.71 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 0.0 110.012 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -89.94 11.91 19.05 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 0.0 110.309 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -54.94 -56.77 15.94 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.115 . . . . 0.0 109.307 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -70.13 164.47 24.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.556 1.16 . . . . 0.0 109.284 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 40' ' ' ALA . . . . . 0.582 ' O ' ' HB3' ' A' ' 41' ' ' ALA . . . -57.3 -60.65 3.31 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.539 1.15 . . . . 0.0 109.315 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 41' ' ' ALA . . . . . 0.582 ' HB3' ' O ' ' A' ' 40' ' ' ALA . . . 77.26 -70.71 0.12 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 109.284 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.452 ' O ' ' N ' ' A' ' 45' ' ' ALA . . . -50.53 -53.22 31.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 109.273 -179.944 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -47.39 -24.39 0.79 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 0.0 109.297 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 44' ' ' VAL . . . . . 0.429 ' HA ' ' HB3' ' A' ' 47' ' ' ALA . 0.9 OUTLIER -97.06 -31.29 3.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 109.3 -179.998 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 45' ' ' ALA . . . . . 0.452 ' N ' ' O ' ' A' ' 42' ' ' ALA . . . -43.04 -60.56 1.59 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 109.269 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -63.89 -52.4 60.12 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.537 1.148 . . . . 0.0 109.343 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.429 ' HB3' ' HA ' ' A' ' 44' ' ' VAL . . . -55.54 -171.29 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.51 1.131 . . . . 0.0 109.306 179.953 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 70.1 p 38.99 61.42 1.26 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.117 . . . . 0.0 110.409 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -43.53 162.35 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.58 1.175 . . . . 0.0 109.272 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 0.451 ' O ' ' C ' ' A' ' 51' ' ' VAL . . . -84.86 50.1 1.86 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.527 1.142 . . . . 0.0 109.273 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 51' ' ' VAL . . . . . 0.795 HG13 ' O ' ' A' ' 51' ' ' VAL . 1.1 p 35.91 44.29 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.553 1.158 . . . . 0.0 109.252 179.956 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 2.9 tt0 -126.81 154.1 44.75 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.51 1.131 . . . . 0.0 110.314 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 100.04 92.19 2.08 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.511 1.132 . . . . 0.0 110.98 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 9.2 t -76.08 131.3 39.38 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.472 0.748 . . . . 0.0 110.382 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -101.82 -174.87 28.09 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.545 1.153 . . . . 0.0 111.008 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 108.51 92.6 2.24 Favored Glycine 0 CA--C 1.531 1.043 0 N-CA-C 110.987 -0.845 . . . . 0.0 110.987 179.93 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 19.3 t -65.29 112.83 3.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 0.771 . . . . 0.0 109.991 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . -100.36 151.19 19.03 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.454 1.096 . . . . 0.0 111.011 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 138.35 161.01 8.65 Favored Glycine 0 CA--C 1.53 1.007 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -147.04 162.03 28.53 Favored Glycine 0 CA--C 1.53 1.023 0 N-CA-C 110.964 -0.854 . . . . 0.0 110.964 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 146.18 32.29 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.481 1.78 . . . . 0.0 111.006 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 62' ' ' HIS . . . . . 0.405 ' O ' ' C ' ' A' ' 63' ' ' HIS . 0.0 OUTLIER -137.61 81.89 1.89 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 109.561 -179.932 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 63' ' ' HIS . . . . . 0.405 ' C ' ' O ' ' A' ' 62' ' ' HIS . 7.4 t-160 -39.83 147.98 0.08 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.507 1.13 . . . . 0.0 109.61 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 64' ' ' HIS . . . . . 0.405 ' O ' ' CG ' ' A' ' 65' ' ' HIS . 14.2 p-80 -81.42 -58.52 3.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 109.583 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 65' ' ' HIS . . . . . 0.421 ' CD2' ' O ' ' A' ' 65' ' ' HIS . 39.2 p-80 45.35 88.91 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.533 1.146 . . . . 0.0 109.588 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 1.9 tt0 -91.64 177.44 6.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 110.267 -179.963 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -65.69 143.07 57.79 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.553 1.158 . . . . 0.0 110.361 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -177.64 103.27 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.118 . . . . 0.0 110.305 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . -173.74 65.47 0.11 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.484 1.115 . . . . 0.0 111.029 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -80.02 113.26 18.06 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.536 0.786 . . . . 0.0 109.319 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 27.2 p90 -88.71 149.15 23.62 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.449 1.093 . . . . 0.0 110.951 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 8.7 t -80.06 -61.42 1.99 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.497 1.123 . . . . 0.0 109.972 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 6.0 t 62.43 146.76 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.538 1.149 . . . . 0.0 109.974 179.956 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -147.49 79.11 1.48 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.14 . . . . 0.0 109.562 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 28.7 t0 . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.535 1.147 . . . . 0.0 109.265 179.972 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 CA-C-O 120.517 0.198 . . . . 0.0 110.985 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 3.9 mt-10 -76.81 167.6 21.54 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 110.29 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' VAL . . . . . 0.733 HG22 ' H ' ' A' ' 4' ' ' ALA . 3.8 p -71.88 -178.03 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.458 1.099 . . . . 0.0 109.314 179.971 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 4' ' ' ALA . . . . . 0.733 ' H ' HG22 ' A' ' 3' ' ' VAL . . . -68.48 161.9 26.74 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.528 1.142 . . . . 0.0 109.322 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 3.3 mmt -93.33 99.85 12.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 111.024 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' VAL . . . . . 0.517 HG12 ' N ' ' A' ' 7' ' ' SER . 36.5 t -74.49 168.19 2.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.49 1.119 . . . . 0.0 109.351 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 7' ' ' SER . . . . . 0.517 ' N ' HG12 ' A' ' 6' ' ' VAL . 66.7 m 64.54 91.37 0.08 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.546 1.154 . . . . 0.0 110.008 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.54 100.83 0.2 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.553 1.158 . . . . 0.0 109.335 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -42.87 144.82 0.53 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 110.312 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -133.81 142.38 47.84 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.12 . . . . 0.0 110.014 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -123.21 106.37 10.68 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.476 1.11 . . . . 0.0 110.002 -179.953 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 119.8 111.55 2.35 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.477 1.111 . . . . 0.0 110.978 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -157.93 83.13 0.87 Allowed 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 108.283 -1.006 . . . . 0.0 108.283 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.7 m-20 -97.96 24.3 7.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.534 1.146 . . . . 0.0 109.298 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 92.3 p -143.96 80.71 1.66 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 110.028 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 5.1 t-80 63.66 90.62 0.08 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 109.642 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 1.9 mtm -40.96 157.52 0.19 Allowed Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.132 . . . . 0.0 110.991 -179.943 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 174.7 12.33 Favored 'Trans proline' 0 C--N 1.361 1.2 0 O-C-N 124.467 1.772 . . . . 0.0 110.989 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 64.1 m-85 -67.16 158.85 30.25 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 111.009 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -158.72 -106.37 0.22 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.508 1.13 . . . . 0.0 110.959 -179.96 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 1.8 t80 -45.97 -35.23 4.54 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 0.762 . . . . 0.0 111.046 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -66.53 -42.36 87.35 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.456 1.098 . . . . 0.0 109.281 179.963 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -75.44 -5.31 44.35 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 109.318 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -88.41 -1.86 58.27 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 110.278 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.66 -20.52 61.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.318 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.22 -31.15 65.59 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 110.304 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.11 -30.98 68.31 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.128 . . . . 0.0 109.285 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 7.8 ttm180 -61.91 -30.97 71.25 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.564 1.165 . . . . 0.0 110.33 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 28.8 tt0 -80.98 -25.18 37.49 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.518 1.136 . . . . 0.0 110.312 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.22 -28.78 18.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.132 . . . . 0.0 110.284 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 3.2 mt-10 -69.19 -26.83 65.03 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 110.322 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.41 -30.19 68.28 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.503 1.127 . . . . 0.0 110.341 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -90.0 -13.79 35.33 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.526 1.141 . . . . 0.0 109.324 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.21 4.69 22.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.456 1.098 . . . . 0.0 109.284 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 12.4 t60 -90.49 -12.19 38.01 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 109.612 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -90.1 -19.97 23.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.539 1.149 . . . . 0.0 109.98 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.97 11.93 19.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.154 . . . . 0.0 110.296 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -60.21 -62.22 2.03 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.469 1.106 . . . . 0.0 109.295 -179.96 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.99 98.09 0.09 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 109.312 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 40' ' ' ALA . . . . . 0.459 ' O ' ' N ' ' A' ' 42' ' ' ALA . . . -76.99 -68.18 0.63 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.53 1.144 . . . . 0.0 109.278 -179.955 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 41' ' ' ALA . . . . . 0.538 ' HB1' HG12 ' A' ' 44' ' ' VAL . . . -38.9 97.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.117 . . . . 0.0 109.335 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.459 ' N ' ' O ' ' A' ' 40' ' ' ALA . . . -98.53 -75.22 0.56 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 1.155 . . . . 0.0 109.306 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -54.29 -19.52 5.49 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.553 1.158 . . . . 0.0 109.277 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 44' ' ' VAL . . . . . 0.538 HG12 ' HB1' ' A' ' 41' ' ' ALA . 0.9 OUTLIER -90.1 -30.33 5.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.313 179.987 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 45' ' ' ALA . . . . . 0.412 ' HB2' ' O ' ' A' ' 41' ' ' ALA . . . -40.31 -38.95 0.87 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 0.0 109.26 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -90.0 -71.42 0.61 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.13 . . . . 0.0 109.266 -179.947 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.422 ' O ' ' C ' ' A' ' 48' ' ' THR . . . -79.3 112.59 16.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.531 1.144 . . . . 0.0 109.307 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 48' ' ' THR . . . . . 0.422 ' C ' ' O ' ' A' ' 47' ' ' ALA . 10.3 t -36.61 154.07 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 110.412 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 49' ' ' ALA . . . . . 0.437 ' HA ' HG22 ' A' ' 44' ' ' VAL . . . -45.06 140.47 2.72 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.452 1.095 . . . . 0.0 109.308 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -84.86 50.0 1.84 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.445 1.091 . . . . 0.0 109.297 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 51' ' ' VAL . . . . . 0.413 ' O ' HG12 ' A' ' 51' ' ' VAL . 59.4 t -149.08 63.11 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.502 1.126 . . . . 0.0 109.309 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 15.3 tt0 -85.44 159.35 19.98 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.516 1.135 . . . . 0.0 110.348 179.941 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -116.73 -91.29 1.61 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.505 1.128 . . . . 0.0 110.988 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 8.9 t -117.48 144.25 45.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.447 0.734 . . . . 0.0 110.395 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -108.06 -68.77 0.65 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.46 1.1 . . . . 0.0 111.023 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 159.04 152.64 6.52 Favored Glycine 0 CA--C 1.529 0.963 0 N-CA-C 111.021 -0.832 . . . . 0.0 111.021 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 28.1 p -67.37 153.02 44.66 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 0.767 . . . . 0.0 109.97 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . -98.89 -115.14 3.56 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.516 1.135 . . . . 0.0 110.985 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -172.97 172.42 45.09 Favored Glycine 0 CA--C 1.529 0.961 0 N-CA-C 111.037 -0.825 . . . . 0.0 111.037 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -160.3 -178.53 34.37 Favored Glycine 0 CA--C 1.53 1.016 0 N-CA-C 110.958 -0.857 . . . . 0.0 110.958 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.98 138.21 22.78 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.501 1.79 . . . . 0.0 111.001 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 62' ' ' HIS . . . . . . . . . . . . . 92.2 m-70 -70.96 -62.59 1.34 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 0.0 109.61 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 8.3 t-80 50.04 93.64 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 109.605 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 64' ' ' HIS . . . . . 0.521 ' O ' ' CB ' ' A' ' 65' ' ' HIS . 61.4 m80 -95.37 -54.67 3.32 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.529 1.143 . . . . 0.0 109.626 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 65' ' ' HIS . . . . . 0.521 ' CB ' ' O ' ' A' ' 64' ' ' HIS . 1.6 m-70 161.35 139.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 109.602 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 66' ' ' GLN . . . . . 0.57 ' OE1' HG22 ' A' ' 67' ' ' THR . 6.2 tp-100 -74.08 164.03 27.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.579 1.174 . . . . 0.0 110.297 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 67' ' ' THR . . . . . 0.57 HG22 ' OE1' ' A' ' 66' ' ' GLN . 1.0 OUTLIER -62.7 174.04 1.14 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.11 . . . . 0.0 110.434 179.953 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 68' ' ' ARG . . . . . 0.435 ' N ' ' OG1' ' A' ' 67' ' ' THR . 0.0 OUTLIER 179.66 134.8 0.1 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.505 1.128 . . . . 0.0 110.294 179.946 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . -170.07 96.2 0.11 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.474 1.109 . . . . 0.0 111.027 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -53.47 113.19 1.07 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.49 0.759 . . . . 0.0 109.285 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -104.5 145.03 30.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.542 1.151 . . . . 0.0 110.967 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 70.06 -60.87 0.47 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.554 1.159 . . . . 0.0 109.971 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 89.9 p -40.35 134.38 1.67 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 110.019 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 2.8 m170 -144.29 142.08 30.2 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.437 1.086 . . . . 0.0 109.599 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 109.268 179.976 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.2 tpp . . . . . 0 N--CA 1.453 -0.281 0 CA-C-O 120.524 0.202 . . . . 0.0 110.97 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -90.29 112.52 24.11 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.437 1.086 . . . . 0.0 110.306 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 3.4 t -96.88 152.47 3.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 109.274 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -84.79 164.91 18.2 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 109.33 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -95.06 93.39 7.34 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.566 1.166 . . . . 0.0 110.95 -179.96 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 6' ' ' VAL . . . . . 0.487 HG12 ' N ' ' A' ' 7' ' ' SER . 25.8 t -77.78 166.53 2.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.116 . . . . 0.0 109.264 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 7' ' ' SER . . . . . 0.487 ' N ' HG12 ' A' ' 6' ' ' VAL . 1.2 t -99.87 154.34 18.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 110.042 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -87.25 93.0 9.26 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.49 1.119 . . . . 0.0 109.258 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -63.54 170.72 2.98 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.521 1.138 . . . . 0.0 110.313 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -117.2 116.95 28.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 110.016 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 58.21 101.38 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 110.007 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -166.69 -129.0 1.02 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.523 1.139 . . . . 0.0 111.009 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -153.09 63.86 0.77 Allowed 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 108.264 -1.013 . . . . 0.0 108.264 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -96.11 24.3 5.74 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.137 . . . . 0.0 109.311 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 56.4 m 65.07 93.48 0.06 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.493 1.121 . . . . 0.0 110.019 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 22.8 t-80 58.98 84.96 0.1 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.544 1.153 . . . . 0.0 109.653 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 8.9 ptt? -39.91 154.76 0.18 Allowed Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.111 . . . . 0.0 110.961 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 161.33 38.98 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.492 1.785 . . . . 0.0 111.029 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 19' ' ' TYR . . . . . 0.506 ' O ' ' CG ' ' A' ' 19' ' ' TYR . 11.7 p90 -74.23 125.73 29.06 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.145 . . . . 0.0 111.047 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -158.66 -106.32 0.22 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.509 1.131 . . . . 0.0 111.005 -179.95 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 38.4 p90 -88.51 36.06 0.78 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.519 0.776 . . . . 0.0 110.997 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -67.67 -45.07 76.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.552 1.158 . . . . 0.0 109.272 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -89.88 15.66 9.49 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.536 1.147 . . . . 0.0 109.294 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 2.1 tp60 -89.64 -1.91 58.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.465 1.103 . . . . 0.0 110.282 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.6 -20.55 60.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.103 . . . . 0.0 109.338 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.14 -31.2 65.76 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.447 1.092 . . . . 0.0 110.302 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.429 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -70.07 -30.98 68.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.545 1.153 . . . . 0.0 109.314 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.85 -31.04 71.26 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 110.324 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -80.97 -25.13 37.57 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.485 1.116 . . . . 0.0 110.299 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -90.14 -28.9 18.64 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.507 1.13 . . . . 0.0 110.299 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.429 ' N ' ' O ' ' A' ' 27' ' ' ALA . 10.2 mt-10 -90.01 14.34 12.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 110.312 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 32' ' ' ARG . . . . . 0.486 ' HD2' HD13 ' A' ' 33' ' ' LEU . 0.0 OUTLIER -59.22 -30.5 68.29 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 110.265 -179.939 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.486 HD13 ' HD2' ' A' ' 32' ' ' ARG . 1.3 tp -89.76 -13.92 35.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.538 1.149 . . . . 0.0 109.281 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.23 4.72 22.44 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.523 1.14 . . . . 0.0 109.318 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 10.1 m-70 -90.49 -12.23 37.87 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.471 1.107 . . . . 0.0 109.617 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -90.06 -20.03 23.68 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.554 1.158 . . . . 0.0 110.028 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 6.0 ttt180 -90.02 12.0 18.95 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.47 1.106 . . . . 0.0 110.28 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -80.19 -60.19 2.42 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 109.291 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -56.31 154.24 8.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.523 1.139 . . . . 0.0 109.335 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 40' ' ' ALA . . . . . 0.461 ' O ' ' HB3' ' A' ' 41' ' ' ALA . . . -87.4 -65.28 1.03 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.57 1.169 . . . . 0.0 109.243 -179.941 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 41' ' ' ALA . . . . . 0.461 ' HB3' ' O ' ' A' ' 40' ' ' ALA . . . 69.37 56.71 0.36 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.465 1.103 . . . . 0.0 109.284 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.444 ' O ' ' N ' ' A' ' 45' ' ' ALA . . . -109.83 -62.34 1.52 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.513 1.133 . . . . 0.0 109.292 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -48.13 -23.87 0.96 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.499 1.124 . . . . 0.0 109.269 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -96.05 -31.08 4.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.266 -179.955 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 45' ' ' ALA . . . . . 0.444 ' N ' ' O ' ' A' ' 42' ' ' ALA . . . -40.54 -59.91 1.24 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.563 1.164 . . . . 0.0 109.299 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -58.69 -47.94 82.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 0.0 109.299 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -59.25 179.86 0.09 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.539 1.149 . . . . 0.0 109.312 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 26.4 m 57.34 91.46 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.13 . . . . 0.0 110.412 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -49.12 -24.21 1.55 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 109.312 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -84.87 50.06 1.85 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.46 1.1 . . . . 0.0 109.289 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 51' ' ' VAL . . . . . 0.738 ' O ' HG12 ' A' ' 51' ' ' VAL . 38.1 t -148.72 63.13 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.576 1.173 . . . . 0.0 109.289 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -95.14 163.57 13.23 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.512 1.132 . . . . 0.0 110.337 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 170.12 58.76 0.04 OUTLIER Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.533 1.146 . . . . 0.0 111.011 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 18.4 m 43.3 76.22 0.08 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 0.74 . . . . 0.0 110.423 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -154.05 163.28 30.91 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.568 1.168 . . . . 0.0 111.04 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 162.56 134.2 1.6 Allowed Glycine 0 CA--C 1.53 1.028 0 N-CA-C 111.001 -0.839 . . . . 0.0 111.001 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -111.18 162.92 14.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 0.755 . . . . 0.0 110.017 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . -129.99 -139.93 4.67 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.48 1.113 . . . . 0.0 110.978 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 151.41 95.16 0.12 Allowed Glycine 0 CA--C 1.529 0.952 0 N-CA-C 110.994 -0.842 . . . . 0.0 110.994 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 159.94 93.11 0.09 OUTLIER Glycine 0 CA--C 1.53 0.981 0 N-CA-C 111.017 -0.833 . . . . 0.0 111.017 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 134.11 17.47 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.462 1.77 . . . . 0.0 111.023 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 62' ' ' HIS . . . . . . . . . . . . . 44.4 t-80 -86.0 -62.21 1.57 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.454 1.096 . . . . 0.0 109.604 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 35.1 t-80 -39.88 120.68 1.17 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.563 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 64' ' ' HIS . . . . . 0.42 ' O ' ' C ' ' A' ' 65' ' ' HIS . 2.8 t-160 -131.77 -62.15 0.87 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.456 1.097 . . . . 0.0 109.622 179.941 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 65' ' ' HIS . . . . . 0.42 ' C ' ' O ' ' A' ' 64' ' ' HIS . 7.7 t60 -38.36 149.21 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.525 1.14 . . . . 0.0 109.605 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 15.2 pt20 -65.64 169.56 6.14 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 1.129 . . . . 0.0 110.317 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 5.7 m -53.61 160.35 1.31 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 110.402 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 18.4 ttp180 62.65 100.64 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.525 1.14 . . . . 0.0 110.292 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . -152.18 72.66 0.27 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.522 1.139 . . . . 0.0 110.968 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -150.72 131.9 14.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 0.756 . . . . 0.0 109.274 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 3.0 m-85 -90.36 135.23 33.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 111.019 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 68.2 m -110.17 108.5 18.66 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.466 1.104 . . . . 0.0 109.992 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -161.24 83.39 0.64 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.136 . . . . 0.0 110.035 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 53.5 t60 -168.34 147.97 4.59 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 1.122 . . . . 0.0 109.617 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 3.3 t70 . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.467 1.104 . . . . 0.0 109.292 -179.996 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.324 0 CA-C-O 120.476 0.179 . . . . 0.0 110.998 . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 3.3 tt0 -73.73 101.14 3.6 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 110.288 -179.936 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' VAL . . . . . 0.425 HG12 ' N ' ' A' ' 4' ' ' ALA . 61.9 t -66.1 161.52 3.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.438 1.086 . . . . 0.0 109.271 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 4' ' ' ALA . . . . . 0.425 ' N ' HG12 ' A' ' 3' ' ' VAL . . . -72.46 123.34 22.9 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.117 . . . . 0.0 109.33 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 10.8 ttt -79.07 102.94 8.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 110.992 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.6 t -110.75 161.4 9.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.459 1.099 . . . . 0.0 109.253 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -74.25 95.04 2.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 109.979 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -75.26 87.21 2.49 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.491 1.12 . . . . 0.0 109.27 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -161.48 168.65 23.29 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.538 1.149 . . . . 0.0 110.291 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 20.8 m -74.21 131.0 40.82 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.462 1.101 . . . . 0.0 109.967 -179.935 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 40.1 t -78.86 122.32 25.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.493 1.121 . . . . 0.0 109.96 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 121.87 -106.57 1.09 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.471 1.107 . . . . 0.0 111.005 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER 43.61 60.27 2.72 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 108.311 -0.996 . . . . 0.0 108.311 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -100.28 24.42 8.79 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.507 1.129 . . . . 0.0 109.291 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.8 t 62.63 82.01 0.19 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.577 1.173 . . . . 0.0 109.971 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 7.1 p80 -91.12 40.15 1.02 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.463 1.102 . . . . 0.0 109.598 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 2.7 mmt -40.58 160.82 0.12 Allowed Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.495 1.122 . . . . 0.0 110.999 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -164.0 0.21 Allowed 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.507 1.793 . . . . 0.0 111.013 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 6.4 m-85 -76.76 142.58 40.34 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.531 1.144 . . . . 0.0 110.994 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 130.58 -4.11 5.81 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.503 1.127 . . . . 0.0 111.0 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 1.3 t80 -72.75 -23.09 60.78 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.509 0.77 . . . . 0.0 110.951 -179.964 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -68.02 -27.16 66.3 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.504 1.128 . . . . 0.0 109.303 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -88.23 -2.48 58.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.494 1.121 . . . . 0.0 109.282 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -89.8 -1.86 58.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 110.292 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.5 -20.45 60.15 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.503 1.127 . . . . 0.0 109.326 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.1 tmt_? -72.28 -31.25 65.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.437 1.086 . . . . 0.0 110.288 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.4 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -70.13 -30.94 68.25 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.505 1.128 . . . . 0.0 109.325 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 1.6 ttt180 -62.01 -30.93 71.29 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.516 1.135 . . . . 0.0 110.305 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -80.94 -25.26 37.57 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 110.317 179.932 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.16 -28.86 18.64 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.524 1.14 . . . . 0.0 110.308 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.4 ' N ' ' O ' ' A' ' 27' ' ' ALA . 4.3 mt-10 -69.51 -20.09 63.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.553 1.158 . . . . 0.0 110.314 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -60.71 -29.84 69.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 110.3 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.45 -13.85 36.67 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 109.259 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.23 4.74 22.35 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.529 1.143 . . . . 0.0 109.334 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 16.8 m80 -90.51 -12.21 37.87 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.138 . . . . 0.0 109.63 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -90.02 -20.04 23.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.115 . . . . 0.0 110.009 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.96 11.84 19.3 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.551 1.157 . . . . 0.0 110.274 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -59.31 -51.76 68.56 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.479 1.112 . . . . 0.0 109.282 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -88.19 75.38 8.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.107 . . . . 0.0 109.33 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -87.41 -63.89 1.23 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 109.3 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . 54.1 55.03 8.77 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.509 1.131 . . . . 0.0 109.285 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.452 ' O ' ' N ' ' A' ' 45' ' ' ALA . . . -96.84 -59.22 1.85 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.539 1.15 . . . . 0.0 109.318 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -47.87 -24.02 0.9 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.53 1.144 . . . . 0.0 109.342 179.965 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 44' ' ' VAL . . . . . 0.422 ' N ' ' C ' ' A' ' 42' ' ' ALA . 0.9 OUTLIER -96.38 -31.18 3.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 109.334 179.974 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 45' ' ' ALA . . . . . 0.452 ' N ' ' O ' ' A' ' 42' ' ' ALA . . . -40.49 -53.67 2.63 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 0.0 109.331 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -65.74 -54.34 28.57 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 0.0 109.283 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -64.55 -171.95 0.07 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.443 1.089 . . . . 0.0 109.32 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 48.3 m 55.22 63.19 2.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 0.0 110.361 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -48.23 153.33 0.72 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.12 . . . . 0.0 109.326 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -84.79 49.99 1.83 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.493 1.121 . . . . 0.0 109.34 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 51' ' ' VAL . . . . . 0.423 ' O ' HG12 ' A' ' 51' ' ' VAL . 42.3 t -136.88 53.99 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.118 . . . . 0.0 109.355 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 3.6 tp10 -111.34 161.55 15.94 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 110.344 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 158.32 -60.24 0.33 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.437 1.086 . . . . 0.0 111.025 -179.961 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 21.7 m 61.21 144.67 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.547 0.793 . . . . 0.0 110.401 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -134.21 -179.42 16.41 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.523 1.139 . . . . 0.0 111.028 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -137.37 -128.06 2.63 Favored Glycine 0 CA--C 1.53 0.978 0 N-CA-C 110.999 -0.84 . . . . 0.0 110.999 179.958 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 75.3 m 61.74 142.86 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 0.761 . . . . 0.0 110.033 -179.95 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . 164.62 170.69 29.9 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.471 1.107 . . . . 0.0 111.037 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -176.54 -161.03 24.75 Favored Glycine 0 CA--C 1.529 0.955 0 N-CA-C 110.999 -0.84 . . . . 0.0 110.999 -179.959 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -146.3 159.75 28.03 Favored Glycine 0 CA--C 1.531 1.05 0 N-CA-C 111.003 -0.839 . . . . 0.0 111.003 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.05 88.26 1.26 Allowed 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.526 1.803 . . . . 0.0 111.005 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 62' ' ' HIS . . . . . . . . . . . . . 2.7 t60 -161.56 118.72 2.21 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.519 1.137 . . . . 0.0 109.599 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 7.8 t-80 -169.22 -62.77 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.556 1.16 . . . . 0.0 109.627 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 64' ' ' HIS . . . . . 0.538 ' O ' ' CG ' ' A' ' 65' ' ' HIS . 0.2 OUTLIER -102.24 161.2 13.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.11 . . . . 0.0 109.588 179.996 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 65' ' ' HIS . . . . . 0.538 ' CG ' ' O ' ' A' ' 64' ' ' HIS . 1.0 OUTLIER 161.39 85.14 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 0.0 109.621 179.978 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 66' ' ' GLN . . . . . 0.401 ' C ' ' OG1' ' A' ' 67' ' ' THR . 0.0 OUTLIER -159.31 178.33 10.07 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 110.299 179.991 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 67' ' ' THR . . . . . 0.401 ' OG1' ' C ' ' A' ' 66' ' ' GLN . 13.7 m -157.28 163.65 38.5 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.52 1.137 . . . . 0.0 110.43 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 29.0 ttt180 178.52 114.33 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 110.259 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . -84.53 -119.02 0.81 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.486 1.116 . . . . 0.0 110.99 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -171.56 140.91 1.43 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.522 0.778 . . . . 0.0 109.294 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 4.8 t80 -71.98 163.39 27.94 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 110.98 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 13.1 m -118.67 145.24 45.64 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 110.048 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 13.0 m 62.0 109.3 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 110.005 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -99.06 137.3 37.79 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.529 1.143 . . . . 0.0 109.622 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.472 1.108 . . . . 0.0 109.29 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 CA-C-O 120.496 0.189 . . . . 0.0 111.064 . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -79.46 98.62 6.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.131 . . . . 0.0 110.306 -179.958 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 5.5 t -92.38 157.22 2.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 109.299 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -44.6 154.19 0.14 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 109.339 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -60.51 134.79 57.41 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.136 . . . . 0.0 111.014 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 6' ' ' VAL . . . . . 0.507 HG12 ' N ' ' A' ' 7' ' ' SER . 37.8 t -101.02 167.32 2.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.551 1.157 . . . . 0.0 109.277 -179.958 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 7' ' ' SER . . . . . 0.507 ' N ' HG12 ' A' ' 6' ' ' VAL . 13.5 m 66.32 109.04 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.151 . . . . 0.0 110.011 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -52.32 102.29 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.514 1.134 . . . . 0.0 109.312 179.957 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 1.6 pt-20 -39.99 159.95 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.484 1.115 . . . . 0.0 110.244 -179.963 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 66.93 171.17 0.25 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.464 1.103 . . . . 0.0 110.041 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 90.5 p -79.21 95.34 5.61 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.546 1.154 . . . . 0.0 109.991 -179.976 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -84.06 -81.54 1.02 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.473 1.108 . . . . 0.0 110.962 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 1.3 m -134.23 72.76 1.47 Allowed 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 108.318 -0.993 . . . . 0.0 108.318 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -97.64 24.37 6.81 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.49 1.118 . . . . 0.0 109.321 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 70.94 99.63 0.06 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.566 1.166 . . . . 0.0 109.998 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -116.21 57.98 0.75 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.493 1.121 . . . . 0.0 109.6 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -46.82 168.88 0.11 Allowed Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.552 1.157 . . . . 0.0 110.991 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 178.12 7.67 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.485 1.782 . . . . 0.0 111.018 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 47.8 m-85 -52.92 176.74 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 110.997 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 82.7 -3.34 83.44 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.459 1.099 . . . . 0.0 110.958 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 21' ' ' TYR . . . . . 0.834 ' O ' ' HB2' ' A' ' 25' ' ' ALA . 10.6 p90 -78.68 0.81 25.14 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.534 0.785 . . . . 0.0 110.983 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -88.92 15.14 8.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.507 1.13 . . . . 0.0 109.281 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -75.14 -98.3 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.554 1.159 . . . . 0.0 109.323 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -69.03 -6.54 28.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 110.306 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.834 ' HB2' ' O ' ' A' ' 21' ' ' TYR . . . -51.74 -22.19 3.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.31 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -70.64 -31.31 68.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 110.304 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.406 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -69.67 -31.16 69.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.557 1.16 . . . . 0.0 109.288 -179.961 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.68 -31.02 71.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.138 . . . . 0.0 110.288 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 2.1 mm-40 -80.9 -25.1 37.8 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.125 . . . . 0.0 110.343 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -90.2 -28.83 18.62 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.458 1.099 . . . . 0.0 110.329 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.406 ' N ' ' O ' ' A' ' 27' ' ' ALA . 0.0 OUTLIER -61.17 -20.47 62.77 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 0.0 110.328 179.931 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.02 -29.57 68.59 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.553 1.158 . . . . 0.0 110.304 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -89.73 -13.83 35.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 0.0 109.278 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.24 4.76 22.28 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.496 1.123 . . . . 0.0 109.28 -179.952 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 1.8 t60 -90.53 -12.21 37.85 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 0.0 109.607 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 36' ' ' SER . . . . . 0.46 ' OG ' ' CB ' ' A' ' 43' ' ' ALA . 0.1 OUTLIER -89.98 -19.97 23.84 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.136 . . . . 0.0 110.03 179.981 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 1.5 ttp180 -89.78 11.89 18.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.116 . . . . 0.0 110.301 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -85.1 -58.2 2.78 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.114 . . . . 0.0 109.313 180.0 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -47.43 172.27 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.435 1.084 . . . . 0.0 109.266 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 40' ' ' ALA . . . . . 0.461 ' O ' ' HB3' ' A' ' 41' ' ' ALA . . . -86.47 58.76 5.24 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.424 1.078 . . . . 0.0 109.289 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 41' ' ' ALA . . . . . 0.461 ' HB3' ' O ' ' A' ' 40' ' ' ALA . . . 69.65 54.82 0.37 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 0.0 109.332 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.448 ' O ' ' N ' ' A' ' 45' ' ' ALA . . . -96.27 -58.59 2.03 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.545 1.153 . . . . 0.0 109.271 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 43' ' ' ALA . . . . . 0.46 ' CB ' ' OG ' ' A' ' 36' ' ' SER . . . -48.11 -23.87 0.96 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.561 1.163 . . . . 0.0 109.343 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 44' ' ' VAL . . . . . 0.417 ' N ' ' C ' ' A' ' 42' ' ' ALA . 0.9 OUTLIER -96.0 -31.09 4.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.449 1.093 . . . . 0.0 109.307 179.991 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 45' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 42' ' ' ALA . . . -41.8 -42.74 2.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.463 1.102 . . . . 0.0 109.271 -179.965 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -73.11 -44.37 60.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.132 . . . . 0.0 109.318 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.42 ' O ' ' C ' ' A' ' 48' ' ' THR . . . -66.92 -158.64 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 0.0 109.269 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 48' ' ' THR . . . . . 0.42 ' C ' ' O ' ' A' ' 47' ' ' ALA . 71.2 p -36.61 129.16 0.79 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.558 1.162 . . . . 0.0 110.397 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -40.69 147.67 0.11 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.278 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -84.86 50.03 1.84 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.457 1.098 . . . . 0.0 109.311 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 51' ' ' VAL . . . . . 0.749 HG13 ' O ' ' A' ' 51' ' ' VAL . 3.5 p -127.63 52.28 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 109.301 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -88.25 169.7 11.64 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.558 1.161 . . . . 0.0 110.296 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 127.8 88.69 0.62 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.538 1.149 . . . . 0.0 110.991 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 5.7 m -67.27 118.74 11.07 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 0.76 . . . . 0.0 110.365 -179.976 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -164.83 166.99 38.37 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.523 1.14 . . . . 0.0 111.014 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -129.89 164.01 22.71 Favored Glycine 0 CA--C 1.529 0.95 0 N-CA-C 111.011 -0.836 . . . . 0.0 111.011 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -144.23 160.99 40.03 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.443 0.731 . . . . 0.0 109.997 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . 150.96 178.28 25.63 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.467 1.104 . . . . 0.0 111.01 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 155.95 158.65 8.93 Favored Glycine 0 CA--C 1.53 1.008 0 N-CA-C 111.009 -0.837 . . . . 0.0 111.009 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -151.97 93.97 0.15 Allowed Glycine 0 CA--C 1.531 1.034 0 N-CA-C 110.965 -0.854 . . . . 0.0 110.965 -179.961 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 175.18 11.58 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.532 1.807 . . . . 0.0 111.022 179.962 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 62' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -171.88 -55.12 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.459 1.099 . . . . 0.0 109.628 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 2.2 t60 -39.86 119.77 1.04 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.489 1.118 . . . . 0.0 109.62 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 64' ' ' HIS . . . . . 0.521 ' O ' ' CB ' ' A' ' 65' ' ' HIS . 0.2 OUTLIER -176.09 97.57 0.06 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 109.567 -179.959 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 65' ' ' HIS . . . . . 0.521 ' CB ' ' O ' ' A' ' 64' ' ' HIS . 3.2 t-80 161.34 112.83 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 0.0 109.574 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 3.2 tt0 -127.92 175.15 8.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.138 . . . . 0.0 110.308 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 11.7 m -52.62 160.87 0.8 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.434 1.084 . . . . 0.0 110.418 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 1.9 ttt180 -178.35 127.09 0.12 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.498 1.124 . . . . 0.0 110.307 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . 123.25 120.72 2.6 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.492 1.12 . . . . 0.0 111.012 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -162.83 142.33 9.02 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.535 0.785 . . . . 0.0 109.317 179.961 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 26.7 t80 -142.49 115.56 8.83 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.136 . . . . 0.0 110.96 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 28.5 t -145.99 119.31 8.96 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.549 1.155 . . . . 0.0 109.999 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 78.3 p -161.45 129.51 4.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 0.0 109.983 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 1.3 m80 -161.6 119.37 2.28 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.471 1.107 . . . . 0.0 109.582 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.111 . . . . 0.0 109.301 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.323 0 CA-C-O 120.51 0.195 . . . . 0.0 111.044 . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -93.34 161.24 14.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 110.254 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 3' ' ' VAL . . . . . 0.42 HG12 ' N ' ' A' ' 4' ' ' ALA . 61.5 t -60.04 161.23 1.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.324 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 4' ' ' ALA . . . . . 0.42 ' N ' HG12 ' A' ' 3' ' ' VAL . . . -40.63 149.33 0.08 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 0.0 109.315 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -83.57 115.79 22.28 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.119 . . . . 0.0 111.012 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.5 t -71.23 159.74 5.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.109 . . . . 0.0 109.25 -179.931 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 61.36 124.06 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.579 1.175 . . . . 0.0 110.006 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -88.89 103.0 15.6 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.496 1.122 . . . . 0.0 109.309 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 8.5 tp10 -161.47 162.89 30.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.536 1.147 . . . . 0.0 110.278 -179.982 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 40.4 m -156.73 151.9 26.35 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 109.954 -179.955 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 58.34 169.5 0.05 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.121 . . . . 0.0 109.984 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -122.88 -154.77 9.14 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.468 1.105 . . . . 0.0 111.015 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 1.2 m 45.33 61.23 2.66 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 108.305 -0.998 . . . . 0.0 108.305 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -106.4 24.32 12.74 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.546 1.154 . . . . 0.0 109.266 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 50.6 m -140.62 83.29 1.89 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.523 1.139 . . . . 0.0 110.036 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 16' ' ' HIS . . . . . 0.526 ' CE1' ' HA3' ' A' ' 20' ' ' GLY . 14.3 t-80 61.89 85.92 0.12 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.511 1.132 . . . . 0.0 109.642 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 17' ' ' MET . . . . . 0.482 ' N ' ' CD ' ' A' ' 18' ' ' PRO . 0.0 OUTLIER -43.72 -51.58 16.22 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 111.019 -179.998 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 18' ' ' PRO . . . . . 0.482 ' CD ' ' N ' ' A' ' 17' ' ' MET . 18.3 Cg_endo -74.99 167.32 27.32 Favored 'Trans proline' 0 C--N 1.359 1.092 0 O-C-N 124.524 1.802 . . . . 0.0 111.025 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 50.4 t80 -70.31 120.32 15.81 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.489 1.118 . . . . 0.0 110.982 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 20' ' ' GLY . . . . . 0.526 ' HA3' ' CE1' ' A' ' 16' ' ' HIS . . . -158.74 -106.26 0.22 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.543 1.152 . . . . 0.0 111.022 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 10.0 m-85 -84.39 45.8 1.16 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 0.751 . . . . 0.0 110.984 179.956 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -88.32 -58.84 2.41 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.528 1.143 . . . . 0.0 109.257 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -76.52 -5.38 47.31 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.326 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -88.27 -1.75 58.2 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 0.0 110.33 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.72 -20.45 61.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 109.295 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -72.25 -31.2 65.58 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.474 1.109 . . . . 0.0 110.3 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.08 -31.0 68.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.553 1.158 . . . . 0.0 109.316 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 3.3 ttm-85 -61.92 -30.91 71.21 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.533 1.146 . . . . 0.0 110.328 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -80.99 -25.21 37.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.146 . . . . 0.0 110.319 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.18 -28.77 18.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.557 1.16 . . . . 0.0 110.302 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 19.9 tt0 -70.95 -27.77 63.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 110.277 -179.961 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.33 -30.47 68.38 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.12 . . . . 0.0 110.332 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -90.06 -13.89 34.98 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.138 . . . . 0.0 109.299 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.18 4.69 22.39 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 109.33 179.975 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 2.8 m80 -90.51 -12.23 37.84 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.485 1.115 . . . . 0.0 109.593 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -89.97 -19.99 23.83 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 110.035 179.957 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -89.96 11.87 19.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 0.0 110.31 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -59.94 -56.19 24.76 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.48 1.112 . . . . 0.0 109.306 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -52.61 -179.56 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 0.0 109.33 179.952 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 40' ' ' ALA . . . . . 0.413 ' O ' ' HB3' ' A' ' 41' ' ' ALA . . . -85.41 56.43 3.95 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.547 1.155 . . . . 0.0 109.28 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 41' ' ' ALA . . . . . 0.413 ' HB3' ' O ' ' A' ' 40' ' ' ALA . . . 66.71 64.84 0.47 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.435 1.084 . . . . 0.0 109.293 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.447 ' O ' ' N ' ' A' ' 45' ' ' ALA . . . -110.32 -64.17 1.3 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.134 . . . . 0.0 109.313 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -48.55 -23.55 1.02 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.548 1.155 . . . . 0.0 109.298 179.96 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 44' ' ' VAL . . . . . 0.417 ' N ' ' C ' ' A' ' 42' ' ' ALA . 0.9 OUTLIER -95.35 -31.08 4.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.12 . . . . 0.0 109.266 -179.97 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 45' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 42' ' ' ALA . . . -40.51 -62.85 0.71 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.464 1.103 . . . . 0.0 109.257 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -56.0 -55.35 33.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.149 . . . . 0.0 109.296 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.659 ' C ' HG22 ' A' ' 48' ' ' THR . . . -63.64 -164.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.548 1.155 . . . . 0.0 109.333 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 48' ' ' THR . . . . . 0.659 HG22 ' C ' ' A' ' 47' ' ' ALA . 0.1 OUTLIER 165.81 170.31 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 110.445 -179.995 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 49' ' ' ALA . . . . . 0.44 ' N ' ' OG1' ' A' ' 48' ' ' THR . . . -47.07 -27.59 1.41 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.481 1.113 . . . . 0.0 109.276 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 0.467 ' O ' HG23 ' A' ' 51' ' ' VAL . . . -84.83 50.03 1.84 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.562 1.164 . . . . 0.0 109.268 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 51' ' ' VAL . . . . . 0.626 ' O ' HG12 ' A' ' 51' ' ' VAL . 77.2 t -155.84 61.33 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 109.286 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -127.73 165.99 19.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 110.26 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -104.05 -78.83 1.28 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.496 1.122 . . . . 0.0 110.992 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 11.9 p -78.26 152.13 32.68 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.534 0.785 . . . . 0.0 110.415 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -138.09 -127.91 2.57 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.49 1.119 . . . . 0.0 110.991 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -177.16 90.63 0.08 OUTLIER Glycine 0 CA--C 1.529 0.964 0 N-CA-C 111.018 -0.833 . . . . 0.0 111.018 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 63.0 p -133.06 161.0 35.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.444 0.732 . . . . 0.0 110.016 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . -120.15 -98.51 1.71 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.506 1.129 . . . . 0.0 111.0 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -134.95 93.69 0.24 Allowed Glycine 0 CA--C 1.53 0.997 0 N-CA-C 110.96 -0.856 . . . . 0.0 110.96 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -87.97 -170.58 46.14 Favored Glycine 0 CA--C 1.53 1.009 0 N-CA-C 110.948 -0.861 . . . . 0.0 110.948 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 160.7 40.0 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.496 1.787 . . . . 0.0 111.049 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 62' ' ' HIS . . . . . . . . . . . . . 57.1 t-80 -152.25 -61.59 0.16 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 109.603 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 2.1 t-160 -169.27 85.06 0.14 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.586 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 64' ' ' HIS . . . . . 0.511 ' O ' ' CB ' ' A' ' 65' ' ' HIS . 2.8 m-70 -101.16 176.38 5.27 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.125 . . . . 0.0 109.596 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 65' ' ' HIS . . . . . 0.511 ' CB ' ' O ' ' A' ' 64' ' ' HIS . 7.7 t60 161.37 124.49 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.112 . . . . 0.0 109.584 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 10.4 pt20 -53.73 170.65 0.11 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 110.329 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 67' ' ' THR . . . . . 0.434 HG23 ' N ' ' A' ' 68' ' ' ARG . 10.5 t -57.17 -161.24 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 110.43 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 68' ' ' ARG . . . . . 0.434 ' N ' HG23 ' A' ' 67' ' ' THR . 0.3 OUTLIER 60.13 107.08 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 0.0 110.257 -180.0 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . -128.49 -77.87 0.22 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.478 1.111 . . . . 0.0 110.984 179.952 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -109.65 153.28 24.46 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.547 0.792 . . . . 0.0 109.328 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 2.4 t80 -59.26 128.55 37.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 111.038 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 2.7 t -73.59 123.02 23.18 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.54 1.15 . . . . 0.0 109.995 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 1.7 t -172.21 133.91 0.7 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.529 1.143 . . . . 0.0 109.994 -179.958 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 60.2 m-70 -73.24 84.44 1.38 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 0.0 109.628 179.975 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 1.9 p30 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.312 -179.985 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 30.7 mtp . . . . . 0 N--CA 1.453 -0.302 0 CA-C-O 120.499 0.19 . . . . 0.0 110.964 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -87.67 80.53 7.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.111 . . . . 0.0 110.252 -179.961 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 3' ' ' VAL . . . . . 0.728 HG22 ' H ' ' A' ' 4' ' ' ALA . 3.8 p -87.59 -178.06 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.436 1.085 . . . . 0.0 109.301 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 4' ' ' ALA . . . . . 0.728 ' H ' HG22 ' A' ' 3' ' ' VAL . . . -81.66 84.12 6.89 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.321 179.955 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -53.27 145.47 13.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 111.027 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 6' ' ' VAL . . . . . 0.709 HG22 ' H ' ' A' ' 7' ' ' SER . 1.7 p -74.68 -168.39 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 109.346 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 7' ' ' SER . . . . . 0.709 ' H ' HG22 ' A' ' 6' ' ' VAL . 92.6 p 44.07 83.17 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.489 1.118 . . . . 0.0 109.963 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -73.32 74.77 1.35 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.123 . . . . 0.0 109.324 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 9.0 tp10 -67.42 154.47 41.3 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.113 . . . . 0.0 110.3 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 63.5 p -94.05 106.6 18.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.545 1.153 . . . . 0.0 110.005 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 9.8 m -167.77 166.17 13.79 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 109.969 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 84.4 143.85 6.16 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.502 1.126 . . . . 0.0 111.013 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER 64.35 85.61 0.13 Allowed 'General case' 0 C--N 1.325 -0.5 0 N-CA-C 108.296 -1.001 . . . . 0.0 108.296 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.5 m-20 -92.92 24.31 3.74 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.106 . . . . 0.0 109.282 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 19.6 m -142.64 74.99 1.47 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.496 1.122 . . . . 0.0 110.051 180.0 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 11.7 t-160 -175.83 60.68 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.542 1.151 . . . . 0.0 109.59 -179.935 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 7.3 mmt -90.01 112.82 54.5 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.509 1.13 . . . . 0.0 111.017 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.0 170.14 21.08 Favored 'Trans proline' 0 C--N 1.359 1.124 0 O-C-N 124.538 1.81 . . . . 0.0 110.981 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 19' ' ' TYR . . . . . 0.477 ' CD2' ' O ' ' A' ' 19' ' ' TYR . 46.3 p90 -39.94 118.8 0.92 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.12 . . . . 0.0 110.975 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 20' ' ' GLY . . . . . 0.437 ' O ' ' N ' ' A' ' 23' ' ' ALA . . . -158.72 -106.31 0.22 Allowed Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.52 1.137 . . . . 0.0 110.962 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -42.96 -30.93 0.45 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.491 0.76 . . . . 0.0 111.045 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -66.5 -46.6 75.74 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.502 1.126 . . . . 0.0 109.314 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 23' ' ' ALA . . . . . 0.437 ' N ' ' O ' ' A' ' 20' ' ' GLY . . . -76.97 -5.33 48.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.276 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 26.3 mm-40 -88.96 -1.83 58.29 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.144 . . . . 0.0 110.282 -179.958 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.9 -20.4 61.96 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.509 1.131 . . . . 0.0 109.295 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.27 -31.16 65.52 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 110.269 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.12 -30.96 68.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.45 1.094 . . . . 0.0 109.29 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 5.1 ttt180 -61.92 -30.95 71.24 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.501 1.125 . . . . 0.0 110.316 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -80.94 -25.24 37.58 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 0.0 110.31 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.22 -28.78 18.63 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.533 1.146 . . . . 0.0 110.275 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 2.1 mt-10 -66.86 -19.97 65.83 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.468 1.105 . . . . 0.0 110.302 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.2 ttp85 -59.39 -30.05 68.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 110.33 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -88.61 -13.78 39.12 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.516 1.135 . . . . 0.0 109.289 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.26 4.75 22.42 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 109.285 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -90.51 -12.21 37.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 109.597 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -89.99 -20.03 23.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.444 1.09 . . . . 0.0 109.983 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 1.2 tpt85 -89.64 11.87 18.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.143 . . . . 0.0 110.268 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -88.69 -59.97 2.09 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.475 1.109 . . . . 0.0 109.297 -179.96 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -89.91 -177.94 5.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 0.0 109.261 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -60.99 -55.4 33.38 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.477 1.111 . . . . 0.0 109.292 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . 59.4 61.45 2.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 109.305 -179.955 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.447 ' O ' ' N ' ' A' ' 45' ' ' ALA . . . -117.21 -65.88 1.14 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.491 1.119 . . . . 0.0 109.308 179.963 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -48.63 -23.5 1.03 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.464 1.103 . . . . 0.0 109.311 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 44' ' ' VAL . . . . . 0.414 ' N ' ' C ' ' A' ' 42' ' ' ALA . 0.9 OUTLIER -95.1 -31.15 4.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.298 179.965 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 45' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 42' ' ' ALA . . . -44.81 -54.97 5.78 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.562 1.164 . . . . 0.0 109.338 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -60.51 -56.05 26.09 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.48 1.112 . . . . 0.0 109.273 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.403 ' O ' ' N ' ' A' ' 49' ' ' ALA . . . -61.43 -167.77 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.136 . . . . 0.0 109.308 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 34.5 m 67.69 -73.14 0.08 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 0.0 110.415 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 49' ' ' ALA . . . . . 0.403 ' N ' ' O ' ' A' ' 47' ' ' ALA . . . -43.88 162.22 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.474 1.109 . . . . 0.0 109.295 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -84.84 50.02 1.84 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.532 1.145 . . . . 0.0 109.276 180.0 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 51' ' ' VAL . . . . . 0.744 HG13 ' O ' ' A' ' 51' ' ' VAL . 3.5 p -127.64 52.23 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.513 1.133 . . . . 0.0 109.305 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -135.99 171.38 14.55 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.55 1.156 . . . . 0.0 110.307 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -149.86 67.31 0.36 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.525 1.141 . . . . 0.0 110.998 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 18.3 m -69.67 158.69 34.88 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 0.785 . . . . 0.0 110.388 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . 109.5 -77.88 0.23 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.539 1.149 . . . . 0.0 110.995 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -106.09 60.23 0.38 Allowed Glycine 0 CA--C 1.53 0.996 0 N-CA-C 110.977 -0.849 . . . . 0.0 110.977 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 19.2 p -115.17 97.42 6.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.505 0.768 . . . . 0.0 109.985 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . 154.74 -107.32 0.32 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.489 1.118 . . . . 0.0 111.044 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 129.99 -110.37 1.04 Allowed Glycine 0 CA--C 1.53 1.026 0 N-CA-C 111.003 -0.839 . . . . 0.0 111.003 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 76.13 92.08 0.21 Allowed Glycine 0 CA--C 1.53 1.012 0 N-CA-C 111.019 -0.832 . . . . 0.0 111.019 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 158.12 42.53 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.512 1.796 . . . . 0.0 110.978 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 62' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -92.22 158.4 16.16 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 0.0 109.609 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 29.5 t60 -39.89 114.28 0.42 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.486 1.116 . . . . 0.0 109.565 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 64' ' ' HIS . . . . . 0.516 ' O ' ' CB ' ' A' ' 65' ' ' HIS . 2.4 p-80 -97.28 -62.02 1.31 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 109.633 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 65' ' ' HIS . . . . . 0.516 ' CB ' ' O ' ' A' ' 64' ' ' HIS . 0.0 OUTLIER 161.39 146.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.514 1.133 . . . . 0.0 109.585 179.966 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 2.9 tt0 -92.31 176.1 6.6 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.098 . . . . 0.0 110.263 -179.969 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 2.6 m -59.68 170.67 1.04 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.496 1.122 . . . . 0.0 110.404 179.956 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 15.5 ptm180 -62.56 147.67 48.36 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 110.281 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . 163.26 113.05 0.29 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.447 1.092 . . . . 0.0 110.977 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -130.55 157.33 42.98 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.501 0.765 . . . . 0.0 109.315 179.949 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 11.2 t80 -149.46 106.61 3.59 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.493 1.12 . . . . 0.0 111.034 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 23.9 p -162.62 137.28 6.64 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 1.128 . . . . 0.0 109.991 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 11.8 p -49.88 105.75 0.1 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 109.976 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 3.4 t-160 -165.72 81.49 0.31 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.539 1.149 . . . . 0.0 109.62 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 1.9 p30 . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.459 1.099 . . . . 0.0 109.289 179.978 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.1 ttt . . . . . 0 N--CA 1.453 -0.29 0 CA-C-O 120.497 0.189 . . . . 0.0 110.986 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -159.35 108.18 1.84 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 110.306 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 38.6 t -123.0 159.11 27.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 109.322 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -41.89 118.1 1.06 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.466 1.104 . . . . 0.0 109.316 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 3.7 mtt -84.43 116.96 23.35 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.456 1.098 . . . . 0.0 110.982 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 6' ' ' VAL . . . . . 0.712 HG22 ' H ' ' A' ' 7' ' ' SER . 1.7 p -103.88 -168.49 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.495 1.122 . . . . 0.0 109.307 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 7' ' ' SER . . . . . 0.712 ' H ' HG22 ' A' ' 6' ' ' VAL . 0.4 OUTLIER -144.22 133.31 22.86 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 110.035 179.946 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -83.5 105.03 14.11 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.462 1.101 . . . . 0.0 109.286 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 9.1 tt0 -162.26 153.2 17.6 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.441 1.088 . . . . 0.0 110.308 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 61.39 166.67 0.1 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.481 1.113 . . . . 0.0 110.049 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 9.9 m 62.22 95.28 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.561 1.163 . . . . 0.0 110.013 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 138.7 -97.87 0.24 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.522 1.139 . . . . 0.0 110.968 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -177.57 71.44 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 108.336 -0.987 . . . . 0.0 108.336 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -101.14 24.36 9.54 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.515 1.134 . . . . 0.0 109.301 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -146.41 85.18 1.65 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.46 1.1 . . . . 0.0 110.008 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 20.8 t-80 -162.44 59.17 0.22 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 109.64 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 2.3 ptt? -41.7 153.37 0.27 Allowed Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.502 1.126 . . . . 0.0 111.01 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -162.88 0.16 Allowed 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.52 1.8 . . . . 0.0 110.976 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 22.5 m-85 -66.03 176.45 1.68 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.52 1.138 . . . . 0.0 111.029 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 81.89 -3.23 80.84 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.521 1.138 . . . . 0.0 110.997 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 12.9 p90 -76.2 -7.92 55.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 0.773 . . . . 0.0 110.964 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -75.27 -27.14 59.29 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 109.366 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -89.89 15.75 9.36 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.515 1.134 . . . . 0.0 109.287 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 2.7 tp-100 -84.2 -1.7 55.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.14 . . . . 0.0 110.321 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.77 -20.59 61.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.303 -179.957 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.04 -31.37 66.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.119 . . . . 0.0 110.298 179.945 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.436 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -69.88 -31.08 68.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.497 1.123 . . . . 0.0 109.33 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.86 -30.98 71.22 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.118 . . . . 0.0 110.295 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -80.96 -25.18 37.54 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.112 . . . . 0.0 110.273 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.21 -28.75 18.66 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.594 1.183 . . . . 0.0 110.263 -179.943 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.436 ' N ' ' O ' ' A' ' 27' ' ' ALA . 13.6 mt-10 -75.88 -27.4 57.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.498 1.124 . . . . 0.0 110.284 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.35 -30.3 68.28 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.113 . . . . 0.0 110.311 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -90.02 -13.81 35.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 1.124 . . . . 0.0 109.309 179.957 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.37 4.81 22.47 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 109.25 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 38.3 t-80 -90.5 -12.29 37.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.12 . . . . 0.0 109.57 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -90.04 -19.68 24.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.439 1.087 . . . . 0.0 110.027 179.959 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -88.45 11.87 15.84 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.142 . . . . 0.0 110.346 179.964 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -61.21 -62.63 1.7 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 109.315 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -89.79 63.57 6.15 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.469 1.106 . . . . 0.0 109.302 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 40' ' ' ALA . . . . . 0.448 ' O ' ' N ' ' A' ' 42' ' ' ALA . . . -64.96 -62.83 1.32 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.441 1.088 . . . . 0.0 109.294 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 41' ' ' ALA . . . . . 0.416 ' C ' ' O ' ' A' ' 40' ' ' ALA . . . -38.95 98.04 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.458 1.099 . . . . 0.0 109.341 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 40' ' ' ALA . . . -103.39 -74.64 0.63 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 109.249 -179.941 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -54.2 -19.6 5.44 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.33 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 44' ' ' VAL . . . . . 0.409 HG12 ' HB1' ' A' ' 41' ' ' ALA . 0.9 OUTLIER -90.29 -30.39 5.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 109.305 179.999 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -41.98 -54.5 3.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.111 . . . . 0.0 109.325 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -60.75 -52.71 63.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.467 1.104 . . . . 0.0 109.289 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -57.42 -176.58 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.099 . . . . 0.0 109.307 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 45.9 p 39.69 59.63 1.81 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.124 . . . . 0.0 110.429 -179.96 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -48.71 130.41 17.5 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 109.302 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -84.91 50.1 1.86 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.435 1.085 . . . . 0.0 109.249 -179.956 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 51' ' ' VAL . . . . . 0.475 ' O ' HG12 ' A' ' 51' ' ' VAL . 58.3 t -139.69 56.51 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.518 1.136 . . . . 0.0 109.273 179.92 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 4.9 tm-20 -123.0 145.99 48.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 110.27 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 161.23 78.41 0.03 OUTLIER Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.473 1.108 . . . . 0.0 111.023 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 11.3 t -97.9 152.79 18.85 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.546 0.792 . . . . 0.0 110.384 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -166.22 -165.79 24.17 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.519 1.137 . . . . 0.0 110.979 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 138.8 165.88 10.42 Favored Glycine 0 CA--C 1.53 0.983 0 N-CA-C 111.015 -0.834 . . . . 0.0 111.015 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -145.72 139.57 26.6 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.499 0.764 . . . . 0.0 110.046 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . -151.03 144.74 12.12 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.554 1.158 . . . . 0.0 110.962 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 160.5 162.31 12.34 Favored Glycine 0 CA--C 1.53 0.999 0 N-CA-C 110.995 -0.842 . . . . 0.0 110.995 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 131.07 -169.39 21.67 Favored Glycine 0 CA--C 1.53 0.987 0 N-CA-C 110.99 -0.844 . . . . 0.0 110.99 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.96 166.09 29.97 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.491 1.785 . . . . 0.0 111.008 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 62' ' ' HIS . . . . . . . . . . . . . 6.7 t60 -126.89 -60.7 1.21 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 0.0 109.591 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -39.86 -65.83 0.36 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.521 1.138 . . . . 0.0 109.586 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 64' ' ' HIS . . . . . 0.52 ' O ' ' CB ' ' A' ' 65' ' ' HIS . 0.0 OUTLIER 42.23 76.29 0.08 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.455 1.097 . . . . 0.0 109.555 179.975 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 65' ' ' HIS . . . . . 0.52 ' CB ' ' O ' ' A' ' 64' ' ' HIS . 3.7 t60 161.4 163.31 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.465 1.103 . . . . 0.0 109.59 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 66' ' ' GLN . . . . . 0.482 ' N ' ' CG ' ' A' ' 65' ' ' HIS . 50.4 tt0 58.05 159.86 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.138 . . . . 0.0 110.329 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 67' ' ' THR . . . . . 0.513 HG22 ' N ' ' A' ' 68' ' ' ARG . 23.5 m -159.65 171.47 19.53 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.112 . . . . 0.0 110.393 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 68' ' ' ARG . . . . . 0.513 ' N ' HG22 ' A' ' 67' ' ' THR . 0.0 OUTLIER -64.25 134.79 55.43 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.481 1.113 . . . . 0.0 110.329 179.997 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . -160.05 -78.98 0.03 OUTLIER Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.494 1.121 . . . . 0.0 110.996 -179.946 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . 62.02 69.86 0.61 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 0.761 . . . . 0.0 109.253 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 8.9 m-85 -119.48 156.41 30.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 111.028 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 38.3 m -126.95 -60.62 1.21 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.501 1.125 . . . . 0.0 109.993 179.979 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -173.1 149.0 1.78 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.476 1.11 . . . . 0.0 110.006 -179.971 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 3.8 t60 45.5 66.76 0.85 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.141 . . . . 0.0 109.546 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.122 . . . . 0.0 109.325 179.934 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.298 0 CA-C-O 120.505 0.193 . . . . 0.0 110.989 . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -42.66 152.02 0.11 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 110.279 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' VAL . . . . . 0.72 HG22 ' H ' ' A' ' 4' ' ' ALA . 3.8 p -83.14 -178.04 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.55 1.156 . . . . 0.0 109.323 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 4' ' ' ALA . . . . . 0.72 ' H ' HG22 ' A' ' 3' ' ' VAL . . . -84.91 145.96 27.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.439 1.087 . . . . 0.0 109.298 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 2.4 ttp -110.54 88.91 2.88 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 111.042 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 4.0 t -128.64 162.8 34.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.123 . . . . 0.0 109.331 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 60.1 p -110.65 117.19 32.82 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.486 1.117 . . . . 0.0 109.992 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -83.42 86.48 7.07 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 0.0 109.323 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 8.3 tt0 -71.34 155.18 40.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.568 1.168 . . . . 0.0 110.274 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 87.8 p -135.16 169.3 17.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 110.024 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 53.5 p -102.74 138.79 39.16 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 110.036 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 154.3 -65.48 0.33 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.496 1.122 . . . . 0.0 110.984 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER 57.53 65.75 1.28 Allowed 'General case' 0 C--N 1.325 -0.464 0 N-CA-C 108.263 -1.014 . . . . 0.0 108.263 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.5 m-20 -93.18 24.32 3.88 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.529 1.143 . . . . 0.0 109.282 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 2.2 t -178.2 90.84 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 0.0 109.993 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 7.2 p80 -108.88 57.34 0.61 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 0.0 109.63 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -76.05 152.02 84.2 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 110.986 -179.945 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 76.87 3.28 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.516 1.798 . . . . 0.0 110.999 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 7.2 t80 -89.56 137.62 32.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.116 . . . . 0.0 110.963 -179.966 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -158.76 -106.26 0.22 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.543 1.152 . . . . 0.0 110.967 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 74.7 m-85 -84.35 45.73 1.15 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.442 0.731 . . . . 0.0 111.008 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -86.62 -65.34 1.02 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.125 . . . . 0.0 109.291 -179.943 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -79.29 -5.31 54.15 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.445 1.091 . . . . 0.0 109.286 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -89.73 -1.87 58.11 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.535 1.147 . . . . 0.0 110.328 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.74 -20.46 61.3 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.48 1.113 . . . . 0.0 109.299 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -72.26 -31.15 65.52 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 110.285 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.44 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -70.11 -30.96 68.29 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 109.332 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.98 -30.9 71.25 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.517 1.135 . . . . 0.0 110.289 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -80.99 -25.17 37.48 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 110.35 179.949 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 4.5 mtt85 -90.23 -28.78 18.62 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.521 1.138 . . . . 0.0 110.282 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.44 ' N ' ' O ' ' A' ' 27' ' ' ALA . 14.9 mt-10 -56.71 -28.11 60.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.474 1.109 . . . . 0.0 110.28 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.3 -30.68 68.51 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 110.267 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -90.0 -13.91 35.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.108 . . . . 0.0 109.292 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.25 4.76 22.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.115 . . . . 0.0 109.299 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 3.4 m80 -90.48 -12.29 37.75 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.592 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -89.99 -20.0 23.79 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 110.053 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.99 11.98 18.95 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.558 1.161 . . . . 0.0 110.29 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -66.97 -55.34 14.92 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.528 1.142 . . . . 0.0 109.269 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -46.81 107.85 0.12 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.101 . . . . 0.0 109.301 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 40' ' ' ALA . . . . . 0.417 ' O ' ' C ' ' A' ' 41' ' ' ALA . . . -88.34 60.82 5.89 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.442 1.089 . . . . 0.0 109.314 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 41' ' ' ALA . . . . . 0.42 ' O ' ' N ' ' A' ' 45' ' ' ALA . . . -38.76 -47.36 1.37 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.309 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.452 ' O ' ' N ' ' A' ' 45' ' ' ALA . . . -53.63 -54.37 38.69 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 109.299 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 43' ' ' ALA . . . . . 0.408 ' N ' ' O ' ' A' ' 40' ' ' ALA . . . -47.58 -24.22 0.83 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.501 1.125 . . . . 0.0 109.294 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 44' ' ' VAL . . . . . 0.517 ' HA ' ' HB3' ' A' ' 47' ' ' ALA . 0.9 OUTLIER -96.88 -31.18 3.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.307 179.993 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 45' ' ' ALA . . . . . 0.452 ' N ' ' O ' ' A' ' 42' ' ' ALA . . . -40.7 -56.62 2.1 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.475 1.109 . . . . 0.0 109.292 -179.935 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -66.73 -45.4 78.77 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.13 . . . . 0.0 109.324 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.517 ' HB3' ' HA ' ' A' ' 44' ' ' VAL . . . -61.16 -167.42 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.468 1.105 . . . . 0.0 109.284 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 48' ' ' THR . . . . . 0.401 ' C ' ' O ' ' A' ' 47' ' ' ALA . 6.6 t 38.74 47.77 1.22 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.547 1.154 . . . . 0.0 110.368 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -40.8 144.55 0.26 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.542 1.151 . . . . 0.0 109.3 179.969 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -84.86 50.02 1.84 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 109.305 -179.969 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 51' ' ' VAL . . . . . 0.724 ' O ' HG12 ' A' ' 51' ' ' VAL . 53.2 t -144.45 58.13 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 109.271 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 22.1 tt0 -114.35 161.91 17.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.52 1.138 . . . . 0.0 110.311 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 160.87 79.96 0.03 OUTLIER Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.525 1.14 . . . . 0.0 111.047 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 2.0 t -106.61 56.94 0.65 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.526 0.78 . . . . 0.0 110.37 -179.948 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -129.74 -84.15 0.35 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.511 1.132 . . . . 0.0 111.009 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 172.87 -117.84 0.68 Allowed Glycine 0 CA--C 1.53 0.973 0 N-CA-C 110.991 -0.843 . . . . 0.0 110.991 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 43.4 p -174.33 169.18 3.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.452 0.737 . . . . 0.0 109.968 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . -65.35 -160.45 0.6 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.564 1.165 . . . . 0.0 111.013 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -129.55 -175.37 14.02 Favored Glycine 0 CA--C 1.531 1.032 0 N-CA-C 111.022 -0.831 . . . . 0.0 111.022 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -116.39 162.24 12.72 Favored Glycine 0 CA--C 1.53 1.013 0 N-CA-C 111.018 -0.833 . . . . 0.0 111.018 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 81.35 2.22 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.553 1.818 . . . . 0.0 111.037 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 62' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -70.98 166.42 21.32 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.5 1.125 . . . . 0.0 109.582 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 20.7 m-70 -41.33 138.28 1.26 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 109.579 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 66.1 t60 -86.24 -60.72 1.92 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 109.633 179.954 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 80.0 m-70 63.58 90.79 0.08 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 109.598 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 2.5 tt0 -61.9 176.99 0.48 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 0.0 110.295 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -65.7 139.94 58.42 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.545 1.153 . . . . 0.0 110.367 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -47.57 164.21 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 110.286 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . -73.24 -106.13 0.07 OUTLIER Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.478 1.112 . . . . 0.0 110.978 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -171.47 66.38 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 0.765 . . . . 0.0 109.264 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 9.9 p90 -41.97 153.75 0.06 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 111.002 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 9.1 m 61.64 157.9 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.469 1.105 . . . . 0.0 110.006 179.958 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 2.5 t -165.26 95.61 0.67 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.123 . . . . 0.0 109.992 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 4.5 p80 -68.55 120.22 14.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.438 1.086 . . . . 0.0 109.577 -179.966 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 6.1 t0 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 109.316 -179.994 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 34.3 ttp . . . . . 0 N--CA 1.453 -0.317 0 CA-C-O 120.464 0.173 . . . . 0.0 111.023 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 2.3 tt0 -60.71 134.42 57.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 110.293 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 2.6 t -99.01 149.96 5.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.108 . . . . 0.0 109.31 179.96 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -44.65 155.12 0.11 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.529 1.143 . . . . 0.0 109.33 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 2.3 ttt -113.53 146.82 39.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.45 1.094 . . . . 0.0 111.02 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 6' ' ' VAL . . . . . 0.717 HG22 ' H ' ' A' ' 7' ' ' SER . 1.7 p -79.48 -168.46 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 109.257 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 7' ' ' SER . . . . . 0.717 ' H ' HG22 ' A' ' 6' ' ' VAL . 0.4 OUTLIER 66.9 105.99 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.537 1.148 . . . . 0.0 109.956 179.965 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.407 ' O ' ' O ' ' A' ' 9' ' ' GLU . . . -76.84 92.17 3.6 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.114 . . . . 0.0 109.322 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 9' ' ' GLU . . . . . 0.495 ' CG ' ' N ' ' A' ' 10' ' ' SER . 25.3 tt0 57.06 159.76 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.444 1.09 . . . . 0.0 110.303 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 10' ' ' SER . . . . . 0.495 ' N ' ' CG ' ' A' ' 9' ' ' GLU . 13.1 t -166.38 143.75 5.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.468 1.105 . . . . 0.0 110.022 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER 179.43 114.95 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.526 1.141 . . . . 0.0 110.018 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -169.51 -58.81 0.03 OUTLIER Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.51 1.131 . . . . 0.0 111.028 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 1.8 t 72.31 65.43 0.13 Allowed 'General case' 0 C--N 1.325 -0.459 0 N-CA-C 108.29 -1.004 . . . . 0.0 108.29 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -97.8 24.31 7.0 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.514 1.134 . . . . 0.0 109.379 179.944 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 12.6 p -119.29 70.7 0.84 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.442 1.089 . . . . 0.0 110.052 179.957 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -123.68 62.15 1.06 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.453 1.096 . . . . 0.0 109.578 -179.947 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 3.1 mtt -50.87 157.34 1.39 Allowed Pre-proline 0 C--N 1.326 -0.448 0 O-C-N 124.489 1.118 . . . . 0.0 110.983 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 -178.05 3.9 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.51 1.795 . . . . 0.0 111.018 180.0 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 5.0 t80 -38.61 107.81 0.07 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.537 1.148 . . . . 0.0 111.013 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -158.73 -106.29 0.22 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.505 1.128 . . . . 0.0 110.996 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 63.7 m-85 -84.35 45.8 1.15 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.485 0.756 . . . . 0.0 111.028 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -74.16 -54.87 6.86 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 0.0 109.263 -179.963 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -89.93 15.87 9.19 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.496 1.123 . . . . 0.0 109.353 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 10.7 mm-40 -87.16 -1.89 58.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.453 1.096 . . . . 0.0 110.292 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.68 -20.46 61.01 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.12 . . . . 0.0 109.332 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -72.25 -31.2 65.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 0.0 110.27 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.401 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -70.04 -30.96 68.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 109.322 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.98 -30.95 71.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.132 . . . . 0.0 110.303 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 8.4 mt-10 -80.99 -25.2 37.45 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.588 1.18 . . . . 0.0 110.297 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 6.4 mtt180 -90.19 -28.78 18.66 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.135 . . . . 0.0 110.32 179.955 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.401 ' N ' ' O ' ' A' ' 27' ' ' ALA . 18.3 mt-10 -66.19 -27.41 67.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.464 1.103 . . . . 0.0 110.296 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.9 mtt180 -59.42 -30.34 68.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 110.277 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -90.08 -13.86 34.99 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.474 1.109 . . . . 0.0 109.307 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.18 4.69 22.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.58 1.175 . . . . 0.0 109.34 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 3.5 t-160 -90.49 -12.22 37.93 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 109.586 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 3.1 m -90.07 -19.92 23.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 109.973 -179.968 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 2.8 ttm180 -90.02 11.97 19.06 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.463 1.102 . . . . 0.0 110.285 179.955 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -84.04 -58.31 2.83 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.516 1.135 . . . . 0.0 109.331 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -66.31 155.94 35.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.455 1.097 . . . . 0.0 109.266 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 40' ' ' ALA . . . . . 0.458 ' O ' ' N ' ' A' ' 42' ' ' ALA . . . -88.87 -65.42 1.02 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.462 1.102 . . . . 0.0 109.344 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 41' ' ' ALA . . . . . 0.519 ' O ' ' HB2' ' A' ' 45' ' ' ALA . . . -38.99 98.0 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.461 1.101 . . . . 0.0 109.27 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.458 ' N ' ' O ' ' A' ' 40' ' ' ALA . . . -101.93 -75.49 0.59 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.562 1.164 . . . . 0.0 109.258 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -54.2 -19.6 5.43 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 109.281 -179.941 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 44' ' ' VAL . . . . . 0.492 HG12 ' HB1' ' A' ' 41' ' ' ALA . 0.9 OUTLIER -91.1 -30.53 4.85 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.489 1.118 . . . . 0.0 109.311 179.989 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 45' ' ' ALA . . . . . 0.519 ' HB2' ' O ' ' A' ' 41' ' ' ALA . . . -43.34 -60.27 1.77 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.484 1.115 . . . . 0.0 109.318 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -66.0 -57.21 8.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 0.0 109.266 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -58.68 -170.66 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.301 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 46.7 m 62.75 62.75 1.04 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 110.397 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -49.23 134.31 18.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 109.298 179.96 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -84.84 50.03 1.84 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.485 1.116 . . . . 0.0 109.322 179.941 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 51' ' ' VAL . . . . . 0.743 HG13 ' O ' ' A' ' 51' ' ' VAL . 3.5 p -127.65 52.23 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.506 1.129 . . . . 0.0 109.333 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 32.5 tt0 -41.5 143.76 0.44 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 0.0 110.274 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 53' ' ' GLY . . . . . 0.401 ' C ' ' HG1' ' A' ' 54' ' ' THR . . . 81.2 92.98 0.49 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.503 1.127 . . . . 0.0 110.955 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 54' ' ' THR . . . . . 0.401 ' HG1' ' C ' ' A' ' 53' ' ' GLY . 63.5 m -154.0 142.7 20.9 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 0.78 . . . . 0.0 110.376 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . 113.48 149.74 10.4 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.487 1.117 . . . . 0.0 110.998 179.961 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 139.68 106.63 0.69 Allowed Glycine 0 CA--C 1.529 0.968 0 N-CA-C 110.997 -0.841 . . . . 0.0 110.997 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -179.93 143.65 0.18 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.456 0.739 . . . . 0.0 109.987 179.954 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . -148.79 179.5 25.56 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.527 1.142 . . . . 0.0 111.0 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -122.67 -142.42 6.18 Favored Glycine 0 CA--C 1.53 1.007 0 N-CA-C 110.95 -0.86 . . . . 0.0 110.95 -179.959 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -148.53 -174.2 20.02 Favored Glycine 0 CA--C 1.529 0.951 0 N-CA-C 111.018 -0.833 . . . . 0.0 111.018 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.01 167.3 27.33 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.454 1.765 . . . . 0.0 110.96 -179.964 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 62' ' ' HIS . . . . . 0.403 ' O ' ' C ' ' A' ' 63' ' ' HIS . 1.8 t-160 -92.4 69.96 5.07 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.518 1.136 . . . . 0.0 109.567 -179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 63' ' ' HIS . . . . . 0.403 ' C ' ' O ' ' A' ' 62' ' ' HIS . 0.0 OUTLIER -39.82 155.01 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 109.622 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 64' ' ' HIS . . . . . 0.536 ' O ' ' CG ' ' A' ' 65' ' ' HIS . 86.4 t60 59.42 102.96 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 0.0 109.609 179.978 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 65' ' ' HIS . . . . . 0.536 ' CG ' ' O ' ' A' ' 64' ' ' HIS . 0.9 OUTLIER 161.41 93.96 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.52 1.137 . . . . 0.0 109.608 -179.973 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -120.3 178.6 4.58 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.14 . . . . 0.0 110.276 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 67' ' ' THR . . . . . 0.5 HG22 ' H ' ' A' ' 68' ' ' ARG . 21.9 m -59.6 174.34 0.46 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 0.0 110.421 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 68' ' ' ARG . . . . . 0.5 ' H ' HG22 ' A' ' 67' ' ' THR . 5.5 ttt180 59.23 102.67 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.522 1.138 . . . . 0.0 110.305 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . -129.46 58.94 0.7 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.471 1.107 . . . . 0.0 111.04 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -172.07 100.15 0.17 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 0.77 . . . . 0.0 109.279 -179.971 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 35.1 p90 -98.52 42.38 1.1 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 0.0 110.984 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 37.6 m -109.56 158.77 17.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 110.004 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 62.57 130.45 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.107 . . . . 0.0 110.028 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 10.1 m170 -106.17 126.02 51.71 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.516 1.135 . . . . 0.0 109.637 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.512 1.132 . . . . 0.0 109.306 -179.946 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 CA-C-O 120.505 0.193 . . . . 0.0 111.01 . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 1.3 pt-20 -48.83 170.27 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.477 1.111 . . . . 0.0 110.302 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 3' ' ' VAL . . . . . 0.421 HG12 ' N ' ' A' ' 4' ' ' ALA . 59.1 t -83.91 161.47 3.28 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.476 1.11 . . . . 0.0 109.263 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 4' ' ' ALA . . . . . 0.421 ' N ' HG12 ' A' ' 3' ' ' VAL . . . -67.26 89.8 0.21 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.496 1.123 . . . . 0.0 109.239 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -153.49 85.67 1.2 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.533 1.146 . . . . 0.0 110.985 179.946 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 6' ' ' VAL . . . . . 0.702 HG22 ' H ' ' A' ' 7' ' ' SER . 1.7 p -104.86 -168.47 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.324 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 7' ' ' SER . . . . . 0.702 ' H ' HG22 ' A' ' 6' ' ' VAL . 10.2 m -161.53 83.19 0.61 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.143 . . . . 0.0 109.965 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -74.96 68.22 1.77 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.498 1.124 . . . . 0.0 109.265 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 6.6 tt0 -162.12 157.23 23.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 110.269 179.957 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 2.4 m -122.21 77.98 1.45 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 0.0 110.007 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 176.54 109.1 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.513 1.133 . . . . 0.0 110.016 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -105.07 -124.58 5.42 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.509 1.131 . . . . 0.0 111.025 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 2.4 t -160.64 67.0 0.32 Allowed 'General case' 0 C--N 1.324 -0.51 0 N-CA-C 108.298 -1.001 . . . . 0.0 108.298 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -110.25 24.3 13.18 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.525 1.141 . . . . 0.0 109.266 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -177.47 100.42 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.114 . . . . 0.0 109.975 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 4.2 p80 -109.52 55.88 0.63 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.498 1.123 . . . . 0.0 109.59 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 17' ' ' MET . . . . . 0.473 ' N ' ' CD ' ' A' ' 18' ' ' PRO . 2.7 mtp -70.64 -51.99 11.37 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.519 1.137 . . . . 0.0 110.96 -179.972 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 18' ' ' PRO . . . . . 0.473 ' CD ' ' N ' ' A' ' 17' ' ' MET . 18.2 Cg_endo -75.02 177.75 8.19 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.486 1.782 . . . . 0.0 111.007 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 6.0 m-85 -53.42 169.45 0.12 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.118 . . . . 0.0 111.018 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -158.67 -106.3 0.22 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.476 1.11 . . . . 0.0 111.003 180.0 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 21' ' ' TYR . . . . . 0.448 ' O ' ' NE2' ' A' ' 24' ' ' GLN . 3.9 m-85 -55.42 -20.27 11.79 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.469 0.747 . . . . 0.0 111.01 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -82.58 -15.5 51.97 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.465 1.103 . . . . 0.0 109.267 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -90.05 16.3 8.6 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.573 1.171 . . . . 0.0 109.284 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 24' ' ' GLN . . . . . 0.448 ' NE2' ' O ' ' A' ' 21' ' ' TYR . 0.4 OUTLIER -75.09 -1.88 24.96 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.556 1.16 . . . . 0.0 110.296 179.981 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.5 -20.36 59.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.117 . . . . 0.0 109.275 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.8 ttm180 -72.38 -31.12 65.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.534 1.146 . . . . 0.0 110.319 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.413 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -70.21 -30.88 68.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.116 . . . . 0.0 109.303 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.0 -31.02 71.35 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 0.0 110.286 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -80.92 -25.21 37.64 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.553 1.158 . . . . 0.0 110.261 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -90.17 -28.87 18.62 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 110.295 -179.966 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.413 ' N ' ' O ' ' A' ' 27' ' ' ALA . 0.3 OUTLIER -58.24 -26.11 62.51 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.441 1.088 . . . . 0.0 110.285 179.988 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.45 -30.02 68.21 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.466 1.104 . . . . 0.0 110.302 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -89.91 -13.8 35.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 109.277 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.27 4.76 22.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.112 . . . . 0.0 109.29 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -90.51 -12.23 37.85 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 109.614 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 37.2 m -89.99 -19.94 23.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 110.037 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.09 11.89 17.23 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 0.0 110.322 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -89.97 54.3 2.78 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.521 1.138 . . . . 0.0 109.309 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -41.15 133.39 2.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.14 . . . . 0.0 109.342 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 40' ' ' ALA . . . . . 0.447 ' O ' ' N ' ' A' ' 42' ' ' ALA . . . -40.79 -63.19 0.69 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.538 1.149 . . . . 0.0 109.291 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 41' ' ' ALA . . . . . 0.421 ' C ' ' O ' ' A' ' 40' ' ' ALA . . . -39.01 98.02 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.526 1.141 . . . . 0.0 109.277 -179.973 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 40' ' ' ALA . . . -104.92 -74.67 0.64 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.45 1.094 . . . . 0.0 109.314 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -54.38 -19.52 5.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.446 1.091 . . . . 0.0 109.301 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 44' ' ' VAL . . . . . 0.508 ' HA ' ' HB3' ' A' ' 47' ' ' ALA . 0.9 OUTLIER -90.81 -30.5 4.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 109.342 179.977 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -42.88 -56.18 3.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 109.282 -179.96 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -70.37 -49.54 48.12 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.547 1.154 . . . . 0.0 109.281 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.508 ' HB3' ' HA ' ' A' ' 44' ' ' VAL . . . -58.64 178.52 0.11 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 109.299 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 48' ' ' THR . . . . . 0.704 ' O ' HG23 ' A' ' 48' ' ' THR . 1.1 t 38.79 32.0 0.05 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.429 1.081 . . . . 0.0 110.414 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -48.13 -83.3 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.533 1.146 . . . . 0.0 109.289 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -84.9 50.11 1.86 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.138 . . . . 0.0 109.268 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 51' ' ' VAL . . . . . 0.6 ' O ' HG12 ' A' ' 51' ' ' VAL . 72.0 t -152.14 61.34 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.292 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 1.7 tt0 -108.5 -179.48 3.89 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.546 1.154 . . . . 0.0 110.262 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -49.33 -63.09 4.26 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.471 1.107 . . . . 0.0 111.021 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 11.4 p 38.9 59.44 1.61 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 0.775 . . . . 0.0 110.401 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -132.48 62.36 0.64 Allowed Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.497 1.123 . . . . 0.0 111.02 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -139.45 -154.09 6.26 Favored Glycine 0 CA--C 1.53 1.002 0 N-CA-C 110.985 -0.846 . . . . 0.0 110.985 -179.928 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 75.0 m -131.07 155.91 46.09 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 0.776 . . . . 0.0 109.952 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . -163.18 100.83 0.18 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.485 1.115 . . . . 0.0 111.013 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 151.17 163.98 11.76 Favored Glycine 0 CA--C 1.53 1.012 0 N-CA-C 110.961 -0.856 . . . . 0.0 110.961 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -169.85 164.05 37.49 Favored Glycine 0 CA--C 1.53 0.979 0 N-CA-C 110.979 -0.848 . . . . 0.0 110.979 -179.957 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 -178.68 4.34 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.488 1.783 . . . . 0.0 111.002 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 62' ' ' HIS . . . . . . . . . . . . . 4.4 t-80 -133.51 123.14 24.68 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 0.0 109.573 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 3.4 t-80 -39.79 147.11 0.09 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.479 1.112 . . . . 0.0 109.613 179.956 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 64' ' ' HIS . . . . . 0.509 ' O ' ' CB ' ' A' ' 65' ' ' HIS . 0.3 OUTLIER -169.26 146.05 3.46 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.512 1.132 . . . . 0.0 109.551 -179.978 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 65' ' ' HIS . . . . . 0.509 ' CB ' ' O ' ' A' ' 64' ' ' HIS . 0.1 OUTLIER 161.38 116.07 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 109.604 179.991 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -59.56 174.83 0.4 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.444 1.09 . . . . 0.0 110.279 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -65.73 175.93 1.73 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 0.0 110.359 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 39.7 ttt180 179.98 126.98 0.08 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 0.0 110.333 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . -104.46 -80.91 1.44 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.525 1.141 . . . . 0.0 110.973 -179.95 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . 58.94 78.1 0.27 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 0.778 . . . . 0.0 109.323 -179.957 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 14.3 t80 -133.84 148.0 51.26 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.532 1.145 . . . . 0.0 110.984 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 89.9 p -75.97 102.47 5.62 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 109.986 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 18.1 p -82.99 136.27 34.57 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.481 1.113 . . . . 0.0 110.013 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 8.7 t60 66.27 140.56 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.53 1.144 . . . . 0.0 109.601 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.5 1.125 . . . . 0.0 109.297 -179.989 . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.332 0 CA-C-O 120.534 0.207 . . . . 0.0 110.981 . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -122.8 130.9 53.45 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 110.347 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 21.2 t -51.26 158.98 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 109.271 -179.963 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -81.99 165.59 20.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 109.279 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -119.32 145.78 45.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 0.0 111.035 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 6' ' ' VAL . . . . . 0.718 HG22 ' H ' ' A' ' 7' ' ' SER . 1.7 p -105.14 -168.48 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 0.0 109.29 -179.939 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 7' ' ' SER . . . . . 0.718 ' H ' HG22 ' A' ' 6' ' ' VAL . 22.0 p -148.34 123.63 10.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 110.016 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -88.47 86.91 7.12 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.447 1.092 . . . . 0.0 109.322 179.952 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -44.44 168.43 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.463 1.102 . . . . 0.0 110.321 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 38.6 p -176.46 157.22 1.64 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 109.961 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 27.1 t -179.12 147.13 0.33 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.523 1.139 . . . . 0.0 109.993 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 94.07 151.29 28.01 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.51 1.131 . . . . 0.0 110.965 179.954 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 27.8 p -138.3 55.74 1.75 Allowed 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 108.348 -0.982 . . . . 0.0 108.348 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.2 m-80 -97.66 24.35 6.84 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.145 . . . . 0.0 109.252 -179.952 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 59.5 p 178.16 103.72 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.138 . . . . 0.0 110.021 179.994 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 16' ' ' HIS . . . . . 0.407 ' O ' ' N ' ' A' ' 18' ' ' PRO . 6.2 t-160 -145.61 73.91 1.37 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 109.601 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 13.7 mmt -36.99 97.85 0.14 Allowed Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 110.971 -179.939 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 18' ' ' PRO . . . . . 0.407 ' N ' ' O ' ' A' ' 16' ' ' HIS . 18.5 Cg_endo -74.97 -166.59 0.35 Allowed 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.472 1.775 . . . . 0.0 111.044 179.948 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 6.0 p90 -46.91 174.68 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.498 1.124 . . . . 0.0 110.984 -179.975 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 76.9 -1.83 61.82 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.496 1.123 . . . . 0.0 110.961 179.943 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 21' ' ' TYR . . . . . 0.427 ' C ' ' CD1' ' A' ' 21' ' ' TYR . 9.6 p90 -76.7 -13.7 60.02 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.518 0.776 . . . . 0.0 110.976 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -74.32 -37.27 63.64 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.554 1.159 . . . . 0.0 109.308 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -73.37 -5.35 39.21 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.474 1.109 . . . . 0.0 109.308 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 7.7 mm-40 -88.95 -1.74 58.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.567 1.167 . . . . 0.0 110.296 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.9 -20.72 62.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.11 . . . . 0.0 109.279 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.21 -30.88 65.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 0.0 110.355 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.35 -30.88 67.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.528 1.142 . . . . 0.0 109.281 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.04 -30.94 71.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 110.283 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -81.0 -25.17 37.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 0.0 110.322 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 28.4 mtm180 -90.21 -28.86 18.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.112 . . . . 0.0 110.323 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 6.3 mt-10 -59.88 -26.67 66.06 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.505 1.128 . . . . 0.0 110.321 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.2 ttt85 -59.41 -30.24 68.32 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.554 1.159 . . . . 0.0 110.301 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -90.04 -13.82 35.16 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.137 . . . . 0.0 109.274 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.22 4.7 22.47 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.5 1.125 . . . . 0.0 109.319 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 1.0 OUTLIER -90.55 -12.14 38.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 109.604 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 30.3 m -90.05 -20.06 23.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 110.016 179.942 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.97 11.88 19.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 110.29 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -89.27 52.15 2.3 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.445 1.09 . . . . 0.0 109.281 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -76.61 61.54 1.81 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.308 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 40' ' ' ALA . . . . . 0.699 ' O ' ' HB2' ' A' ' 41' ' ' ALA . . . -88.77 -62.56 1.46 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 0.0 109.321 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 41' ' ' ALA . . . . . 0.699 ' HB2' ' O ' ' A' ' 40' ' ' ALA . . . 161.99 57.54 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.466 1.104 . . . . 0.0 109.337 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.451 ' O ' ' N ' ' A' ' 45' ' ' ALA . . . -85.03 -60.21 2.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.133 . . . . 0.0 109.251 -179.943 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -47.88 -24.03 0.91 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 109.325 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 44' ' ' VAL . . . . . 0.415 ' N ' ' C ' ' A' ' 42' ' ' ALA . 0.9 OUTLIER -96.34 -31.14 3.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.552 1.157 . . . . 0.0 109.309 179.992 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 45' ' ' ALA . . . . . 0.451 ' N ' ' O ' ' A' ' 42' ' ' ALA . . . -41.06 -61.19 1.03 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 109.278 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -56.14 -60.0 4.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.13 . . . . 0.0 109.336 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.658 ' C ' HG22 ' A' ' 48' ' ' THR . . . -62.54 -176.54 0.11 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.131 . . . . 0.0 109.297 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 48' ' ' THR . . . . . 0.658 HG22 ' C ' ' A' ' 47' ' ' ALA . 0.1 OUTLIER 165.75 134.82 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.479 1.112 . . . . 0.0 110.401 -179.987 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -49.34 176.69 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.461 1.101 . . . . 0.0 109.289 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 0.492 ' C ' HG12 ' A' ' 51' ' ' VAL . . . -84.86 50.1 1.86 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.48 1.113 . . . . 0.0 109.313 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 51' ' ' VAL . . . . . 0.492 HG12 ' C ' ' A' ' 50' ' ' ALA . 11.0 p 46.27 52.08 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.136 . . . . 0.0 109.33 179.964 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 1.1 tp10 -73.1 153.4 40.81 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.543 1.152 . . . . 0.0 110.309 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -175.01 -63.12 0.05 OUTLIER Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.56 1.162 . . . . 0.0 110.978 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 25.9 m 58.8 70.69 0.63 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.458 0.74 . . . . 0.0 110.424 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -92.25 109.4 3.75 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.515 1.134 . . . . 0.0 111.001 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 115.0 -84.05 0.35 Allowed Glycine 0 CA--C 1.53 1.017 0 N-CA-C 110.997 -0.841 . . . . 0.0 110.997 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 64.79 138.76 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 0.755 . . . . 0.0 110.013 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . 148.52 -128.22 2.76 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.468 1.105 . . . . 0.0 111.016 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 100.17 -104.68 2.85 Favored Glycine 0 CA--C 1.53 0.997 0 N-CA-C 110.977 -0.849 . . . . 0.0 110.977 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 51.38 89.61 0.01 OUTLIER Glycine 0 CA--C 1.529 0.947 0 N-CA-C 111.015 -0.834 . . . . 0.0 111.015 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 75.23 3.74 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.425 1.75 . . . . 0.0 111.004 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 62' ' ' HIS . . . . . . . . . . . . . 1.2 t-80 -83.6 91.83 7.52 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.543 1.152 . . . . 0.0 109.608 179.971 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -39.85 -65.75 0.37 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.465 1.103 . . . . 0.0 109.589 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 64' ' ' HIS . . . . . 0.518 ' O ' ' CB ' ' A' ' 65' ' ' HIS . 17.8 t-80 65.04 145.8 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.118 . . . . 0.0 109.636 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 65' ' ' HIS . . . . . 0.518 ' CB ' ' O ' ' A' ' 64' ' ' HIS . 2.2 p80 161.42 151.46 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.533 1.146 . . . . 0.0 109.579 179.964 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -133.2 -178.4 4.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 110.275 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 67' ' ' THR . . . . . 0.515 HG22 ' N ' ' A' ' 68' ' ' ARG . 23.9 m -159.6 171.46 19.59 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.524 1.14 . . . . 0.0 110.348 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 68' ' ' ARG . . . . . 0.515 ' N ' HG22 ' A' ' 67' ' ' THR . 0.0 OUTLIER -179.69 116.18 0.06 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 110.278 179.991 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . -109.92 -75.01 0.81 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.503 1.127 . . . . 0.0 110.991 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -162.73 100.71 1.02 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.473 0.749 . . . . 0.0 109.327 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 3.2 t80 -78.98 125.31 29.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.541 1.15 . . . . 0.0 110.985 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 71.79 168.06 0.31 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 109.997 -179.965 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 56.43 167.67 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.122 . . . . 0.0 109.992 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 2.8 m170 -99.13 143.58 29.24 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.126 . . . . 0.0 109.582 -179.975 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 73.2 m-20 . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.481 1.113 . . . . 0.0 109.341 -179.988 . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 CA-C-O 120.487 0.184 . . . . 0.0 111.014 . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 40.0 tt0 -117.85 77.19 1.12 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 110.325 179.976 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 11.9 t -77.19 160.0 4.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.506 1.129 . . . . 0.0 109.317 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -81.7 80.11 8.1 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.553 1.158 . . . . 0.0 109.328 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -90.23 162.11 15.38 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.498 1.124 . . . . 0.0 110.972 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 6' ' ' VAL . . . . . 0.701 HG22 ' H ' ' A' ' 7' ' ' SER . 1.7 p -64.65 -168.39 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.427 1.079 . . . . 0.0 109.264 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 7' ' ' SER . . . . . 0.701 ' H ' HG22 ' A' ' 6' ' ' VAL . 78.7 p -82.86 168.17 17.35 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 109.967 -179.973 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -80.73 67.6 6.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 109.301 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 7.2 pt-20 -38.95 152.65 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 110.327 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 59.6 m -92.51 -58.68 2.28 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.5 1.125 . . . . 0.0 109.991 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 85.9 p 39.96 80.39 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.427 1.079 . . . . 0.0 110.024 -179.94 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 158.83 -60.16 0.32 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.476 1.11 . . . . 0.0 110.976 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 69.57 66.44 0.25 Allowed 'General case' 0 C--N 1.326 -0.452 0 N-CA-C 108.326 -0.99 . . . . 0.0 108.326 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.9 m-20 -93.18 24.33 3.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.542 1.151 . . . . 0.0 109.313 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 6.3 t 66.36 78.65 0.26 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.441 1.088 . . . . 0.0 109.981 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -178.28 80.62 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 109.587 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -56.54 163.65 2.5 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.125 . . . . 0.0 111.018 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 176.04 10.45 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.532 1.806 . . . . 0.0 111.014 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 1.4 m-85 -42.0 98.49 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 111.021 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 20' ' ' GLY . . . . . 0.435 ' O ' ' N ' ' A' ' 24' ' ' GLN . . . -158.73 -106.3 0.22 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.51 1.131 . . . . 0.0 110.995 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 0.8 OUTLIER -40.9 -39.91 1.25 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 0.774 . . . . 0.0 110.979 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -66.91 -48.22 69.34 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.308 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 23' ' ' ALA . . . . . 0.402 ' N ' ' O ' ' A' ' 20' ' ' GLY . . . -74.68 -5.28 42.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.137 . . . . 0.0 109.288 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 24' ' ' GLN . . . . . 0.435 ' N ' ' O ' ' A' ' 20' ' ' GLY . 2.6 mm-40 -87.89 -1.9 58.27 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 110.267 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.71 -20.48 61.23 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.291 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -72.23 -31.17 65.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 110.331 179.948 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.11 -30.93 68.26 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.561 1.163 . . . . 0.0 109.308 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.9 -31.0 71.26 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 110.295 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -81.0 -25.18 37.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.106 . . . . 0.0 110.272 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 4.7 mtp85 -90.21 -28.8 18.63 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 110.285 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -61.35 -18.86 60.66 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 110.283 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.58 -27.77 66.56 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.143 . . . . 0.0 110.292 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -89.76 -13.79 36.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 109.319 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.29 4.76 22.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 109.298 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -90.49 -12.26 37.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.105 . . . . 0.0 109.631 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 70.8 m -90.04 -20.0 23.73 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.5 1.125 . . . . 0.0 110.014 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.0 11.98 18.96 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.564 1.165 . . . . 0.0 110.284 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -88.95 -54.52 4.09 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.469 1.106 . . . . 0.0 109.325 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -78.65 64.01 3.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.123 . . . . 0.0 109.284 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 40' ' ' ALA . . . . . 0.497 ' O ' ' HB3' ' A' ' 41' ' ' ALA . . . -85.01 -63.66 1.29 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 41' ' ' ALA . . . . . 0.746 ' O ' ' HB2' ' A' ' 45' ' ' ALA . . . 71.37 50.84 0.27 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.147 . . . . 0.0 109.364 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.448 ' O ' ' N ' ' A' ' 45' ' ' ALA . . . -110.36 -79.32 0.58 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.505 1.128 . . . . 0.0 109.364 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -49.82 -22.65 1.52 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.117 . . . . 0.0 109.335 179.955 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -92.79 -31.07 4.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.523 1.139 . . . . 0.0 109.279 180.0 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 45' ' ' ALA . . . . . 0.746 ' HB2' ' O ' ' A' ' 41' ' ' ALA . . . -46.25 -59.9 2.63 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.467 1.104 . . . . 0.0 109.309 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -59.07 -45.77 89.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 109.271 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.503 ' O ' ' CB ' ' A' ' 48' ' ' THR . . . -59.54 -167.03 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.495 1.122 . . . . 0.0 109.258 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 48' ' ' THR . . . . . 0.503 ' CB ' ' O ' ' A' ' 47' ' ' ALA . 0.9 OUTLIER 165.53 142.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 110.427 -179.96 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -43.46 102.2 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.453 1.095 . . . . 0.0 109.289 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -84.86 49.98 1.83 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.52 1.137 . . . . 0.0 109.275 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 51' ' ' VAL . . . . . 0.742 HG13 ' O ' ' A' ' 51' ' ' VAL . 3.5 p -127.63 52.24 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.553 1.158 . . . . 0.0 109.281 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 1.2 tp10 -108.03 145.94 33.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 0.0 110.366 179.934 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -134.74 -98.39 0.59 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.544 1.153 . . . . 0.0 110.969 -179.939 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 13.6 t -173.09 168.19 4.82 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 0.755 . . . . 0.0 110.365 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -62.42 -123.93 0.01 OUTLIER Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.52 1.137 . . . . 0.0 110.997 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -92.29 112.49 4.23 Favored Glycine 0 CA--C 1.53 1.014 0 N-CA-C 110.989 -0.845 . . . . 0.0 110.989 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 3.6 m -137.95 129.24 27.66 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.53 0.782 . . . . 0.0 110.039 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . -178.5 161.65 28.4 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.502 1.126 . . . . 0.0 110.983 -179.945 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -165.08 -134.2 1.62 Allowed Glycine 0 CA--C 1.53 1.026 0 N-CA-C 111.022 -0.831 . . . . 0.0 111.022 179.962 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 133.28 168.4 11.9 Favored Glycine 0 CA--C 1.53 1.031 0 N-CA-C 111.023 -0.831 . . . . 0.0 111.023 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 123.3 7.78 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.511 1.795 . . . . 0.0 110.958 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 62' ' ' HIS . . . . . . . . . . . . . 3.2 p-80 -141.18 170.57 15.49 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.47 1.106 . . . . 0.0 109.622 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER 50.46 97.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 109.622 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 64' ' ' HIS . . . . . 0.409 ' O ' ' C ' ' A' ' 65' ' ' HIS . 7.7 m170 -116.24 89.52 3.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 109.588 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 65' ' ' HIS . . . . . 0.409 ' C ' ' O ' ' A' ' 64' ' ' HIS . 0.9 OUTLIER -38.39 121.74 1.02 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 0.0 109.6 179.964 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -54.48 -179.63 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 0.0 110.338 179.942 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -65.69 124.43 22.37 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.491 1.119 . . . . 0.0 110.358 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -55.82 154.61 6.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 0.0 110.256 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . 136.81 94.13 0.37 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.497 1.123 . . . . 0.0 111.008 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -136.42 75.76 1.56 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.479 0.752 . . . . 0.0 109.32 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 14.8 t80 -167.34 151.58 6.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.533 1.145 . . . . 0.0 110.99 -179.957 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 70.1 p -168.15 139.21 2.76 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.55 1.156 . . . . 0.0 109.978 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 90.6 p -174.04 139.28 0.64 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.519 1.137 . . . . 0.0 110.011 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -153.0 91.78 1.57 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.5 1.125 . . . . 0.0 109.587 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.552 1.157 . . . . 0.0 109.32 179.97 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.339 0 CA-C-O 120.505 0.193 . . . . 0.0 111.025 . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -99.5 75.28 1.95 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.104 . . . . 0.0 110.279 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 3' ' ' VAL . . . . . 0.705 HG13 ' N ' ' A' ' 4' ' ' ALA . 0.4 OUTLIER 47.88 -173.94 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 0.0 109.294 179.966 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 4' ' ' ALA . . . . . 0.705 ' N ' HG13 ' A' ' 3' ' ' VAL . . . -83.46 121.89 27.79 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.466 1.103 . . . . 0.0 109.284 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -61.15 144.54 53.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.127 . . . . 0.0 110.987 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 3.5 t -80.63 161.22 3.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.537 1.148 . . . . 0.0 109.325 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 55.02 85.63 0.06 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.116 . . . . 0.0 110.004 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -71.09 94.6 1.14 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.479 1.112 . . . . 0.0 109.289 -179.958 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 16.2 tt0 -161.45 148.39 14.59 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.515 1.134 . . . . 0.0 110.349 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -149.03 -58.24 0.21 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.521 1.138 . . . . 0.0 109.994 -179.973 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 11.9 p -163.87 93.4 0.72 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 110.005 -179.966 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 63.02 67.08 2.22 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.508 1.13 . . . . 0.0 110.989 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -162.37 66.35 0.23 Allowed 'General case' 0 C--N 1.325 -0.479 0 N-CA-C 108.279 -1.008 . . . . 0.0 108.279 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -100.77 24.3 9.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 109.309 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 23.6 m 61.1 99.4 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 0.0 109.972 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -129.45 67.54 1.44 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 0.0 109.649 179.958 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 17' ' ' MET . . . . . 0.476 ' N ' ' CD ' ' A' ' 18' ' ' PRO . 0.0 OUTLIER -69.97 -51.99 13.78 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 111.0 -179.976 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 18' ' ' PRO . . . . . 0.476 ' CD ' ' N ' ' A' ' 17' ' ' MET . 18.4 Cg_endo -75.0 170.17 21.0 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.475 1.777 . . . . 0.0 111.009 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 19' ' ' TYR . . . . . 0.423 ' CD2' ' CD2' ' A' ' 21' ' ' TYR . 5.2 t80 -57.05 172.72 0.26 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 0.0 111.003 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -70.23 -4.73 51.47 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.5 1.125 . . . . 0.0 110.969 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 21' ' ' TYR . . . . . 0.423 ' CD2' ' CD2' ' A' ' 19' ' ' TYR . 8.3 m-85 -68.42 -15.56 63.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 0.764 . . . . 0.0 111.031 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -80.7 2.33 26.42 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.463 1.102 . . . . 0.0 109.321 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -90.01 15.92 9.21 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.498 1.124 . . . . 0.0 109.293 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 30.8 mm100 -90.02 -1.75 58.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 110.298 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.79 -20.58 61.77 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 109.266 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.17 -31.18 65.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 110.309 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.418 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -70.13 -30.94 68.24 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.56 1.162 . . . . 0.0 109.304 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -61.97 -30.93 71.26 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.526 1.141 . . . . 0.0 110.33 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 18.8 mt-10 -80.99 -25.2 37.45 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.514 1.134 . . . . 0.0 110.291 179.97 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.19 -28.82 18.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.102 . . . . 0.0 110.323 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.418 ' N ' ' O ' ' A' ' 27' ' ' ALA . 1.3 tt0 -65.8 -26.49 67.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.146 . . . . 0.0 110.267 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 2.9 tmt_? -59.38 -30.13 68.21 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.477 1.11 . . . . 0.0 110.32 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -89.94 -13.8 35.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.463 1.102 . . . . 0.0 109.302 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.3 4.78 22.39 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.485 1.115 . . . . 0.0 109.321 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 2.1 t-80 -90.52 -12.23 37.81 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.543 1.152 . . . . 0.0 109.613 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 9.6 t -90.07 -19.99 23.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 110.01 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.02 11.95 19.11 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 110.364 179.928 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -86.49 -49.08 7.85 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.538 1.149 . . . . 0.0 109.286 179.96 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -54.03 -21.52 8.49 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.545 1.153 . . . . 0.0 109.317 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 40' ' ' ALA . . . . . 0.71 ' O ' ' HB2' ' A' ' 41' ' ' ALA . . . -48.59 -83.65 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.523 1.139 . . . . 0.0 109.331 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 41' ' ' ALA . . . . . 0.71 ' HB2' ' O ' ' A' ' 40' ' ' ALA . . . 161.95 72.19 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.537 1.148 . . . . 0.0 109.338 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.441 ' O ' ' N ' ' A' ' 45' ' ' ALA . . . -118.96 -72.09 0.7 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 -179.933 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -50.47 -22.15 1.79 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.571 1.17 . . . . 0.0 109.362 179.956 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 44' ' ' VAL . . . . . 0.748 ' CG1' ' HB2' ' A' ' 49' ' ' ALA . 0.9 OUTLIER -91.23 -30.96 4.85 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.517 1.135 . . . . 0.0 109.265 -179.997 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 45' ' ' ALA . . . . . 0.441 ' N ' ' O ' ' A' ' 42' ' ' ALA . . . -47.66 -34.38 7.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.134 . . . . 0.0 109.321 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -87.06 -29.05 22.2 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 109.297 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.42 ' HB3' ' HA ' ' A' ' 44' ' ' VAL . . . -90.17 18.13 6.28 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.556 1.16 . . . . 0.0 109.331 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 6.9 m 39.38 91.17 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.46 1.1 . . . . 0.0 110.393 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 49' ' ' ALA . . . . . 0.748 ' HB2' ' CG1' ' A' ' 44' ' ' VAL . . . -43.56 105.05 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.457 1.098 . . . . 0.0 109.296 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 0.493 ' O ' HG12 ' A' ' 51' ' ' VAL . . . -84.86 50.04 1.85 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 109.279 -179.975 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 51' ' ' VAL . . . . . 0.493 HG12 ' O ' ' A' ' 50' ' ' ALA . 10.9 p 46.27 52.13 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.541 1.15 . . . . 0.0 109.297 179.948 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -91.61 152.2 20.37 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.099 . . . . 0.0 110.314 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 161.11 94.54 0.1 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.568 1.168 . . . . 0.0 110.97 -179.946 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 55.9 p -139.1 170.87 15.19 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 0.765 . . . . 0.0 110.404 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -152.77 -170.55 19.27 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.517 1.136 . . . . 0.0 110.941 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -178.93 174.2 46.34 Favored Glycine 0 CA--C 1.53 1.025 0 N-CA-C 110.982 -0.847 . . . . 0.0 110.982 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 37.2 m -162.79 170.58 18.08 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.501 0.765 . . . . 0.0 109.985 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . -148.48 -175.98 21.51 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.535 1.147 . . . . 0.0 110.986 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 165.61 -159.99 33.3 Favored Glycine 0 CA--C 1.53 0.97 0 N-CA-C 110.991 -0.843 . . . . 0.0 110.991 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 126.48 92.83 0.85 Allowed Glycine 0 CA--C 1.53 0.983 0 N-CA-C 110.986 -0.846 . . . . 0.0 110.986 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.94 171.05 19.07 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.451 1.763 . . . . 0.0 111.002 179.942 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 62' ' ' HIS . . . . . . . . . . . . . 55.5 p-80 -143.98 163.27 33.97 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.451 1.094 . . . . 0.0 109.561 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 18.9 m-70 -41.28 157.72 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.149 . . . . 0.0 109.563 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 5.1 m170 -121.96 61.42 0.95 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.555 1.159 . . . . 0.0 109.613 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 17.8 p80 42.16 90.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 109.576 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 7.6 pm0 -81.34 170.4 16.06 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 110.273 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 67' ' ' THR . . . . . 0.513 HG22 ' N ' ' A' ' 68' ' ' ARG . 23.7 m -159.62 171.5 19.49 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.146 . . . . 0.0 110.379 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 68' ' ' ARG . . . . . 0.513 ' N ' HG22 ' A' ' 67' ' ' THR . 0.1 OUTLIER -175.76 93.31 0.06 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 0.0 110.268 179.991 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . -52.68 -100.12 0.01 OUTLIER Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.491 1.119 . . . . 0.0 111.018 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . 62.51 133.72 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 0.766 . . . . 0.0 109.309 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -148.27 124.64 10.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.122 . . . . 0.0 110.976 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 90.2 p -80.14 153.67 28.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 110.013 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 2.0 t -79.31 169.81 17.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 109.99 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 16.8 p80 -140.66 141.84 35.0 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.522 1.139 . . . . 0.0 109.578 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 3.4 t70 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.101 . . . . 0.0 109.303 -179.967 . . . . . . . . 0 0 . 1 . 021 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.327 0 CA-C-O 120.461 0.172 . . . . 0.0 111.04 . . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 14.1 tt0 -166.63 95.32 0.53 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.52 1.138 . . . . 0.0 110.288 -179.993 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 3' ' ' VAL . . . . . 0.442 HG12 ' N ' ' A' ' 4' ' ' ALA . 53.2 t -133.5 162.58 39.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 109.276 -179.992 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 4' ' ' ALA . . . . . 0.442 ' N ' HG12 ' A' ' 3' ' ' VAL . . . -88.66 170.68 10.6 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 0.0 109.334 179.99 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -137.15 169.44 17.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.465 1.103 . . . . 0.0 111.039 179.989 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 6' ' ' VAL . . . . . 0.435 HG12 ' N ' ' A' ' 7' ' ' SER . 17.7 t -133.57 165.44 32.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 109.253 -179.943 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 7' ' ' SER . . . . . 0.435 ' N ' HG12 ' A' ' 6' ' ' VAL . 13.2 m -161.02 157.12 25.71 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.468 1.105 . . . . 0.0 109.957 -179.968 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -89.97 75.46 7.17 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.537 1.148 . . . . 0.0 109.346 179.938 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 2.6 pt-20 -38.96 157.86 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.458 1.099 . . . . 0.0 110.328 -179.999 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 69.4 m 40.84 90.66 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.13 . . . . 0.0 110.046 180.0 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 8.7 t 177.14 118.0 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.469 1.106 . . . . 0.0 109.979 -179.955 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -66.0 -134.39 0.02 OUTLIER Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.512 1.132 . . . . 0.0 111.033 179.978 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 1.6 t -119.71 58.9 0.88 Allowed 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.296 -1.001 . . . . 0.0 108.296 179.996 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -109.42 24.39 13.15 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.496 1.122 . . . . 0.0 109.31 -179.995 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 176.93 104.72 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.45 1.094 . . . . 0.0 110.0 179.988 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 1.6 p-80 -109.68 57.93 0.61 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.516 1.135 . . . . 0.0 109.606 179.974 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 17' ' ' MET . . . . . 0.486 ' N ' ' CD ' ' A' ' 18' ' ' PRO . 0.1 OUTLIER -76.33 -51.77 2.52 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.515 1.135 . . . . 0.0 111.002 179.989 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 18' ' ' PRO . . . . . 0.486 ' CD ' ' N ' ' A' ' 17' ' ' MET . 18.1 Cg_endo -75.03 -178.74 4.39 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.56 1.821 . . . . 0.0 110.956 -179.983 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 39.0 m-85 -37.92 113.36 0.27 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 110.965 -179.985 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -158.63 -106.26 0.22 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.521 1.138 . . . . 0.0 111.016 179.998 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 10.0 t80 -48.5 -42.29 32.49 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.553 0.796 . . . . 0.0 110.978 179.988 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -75.03 -24.99 58.4 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 109.275 -179.968 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -89.99 15.85 9.31 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 109.29 -179.962 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 24.9 mm-40 -75.53 -1.86 26.28 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 1.12 . . . . 0.0 110.308 179.99 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.75 -20.52 61.47 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 109.31 179.985 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 2.2 ttt180 -72.23 -31.2 65.61 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.436 1.085 . . . . 0.0 110.282 -179.99 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.519 ' HB1' ' OE1' ' A' ' 31' ' ' GLU . . . -70.08 -30.98 68.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.306 179.987 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 20.5 ttm-85 -61.91 -30.94 71.23 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 0.0 110.316 179.976 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 3.4 tt0 -81.03 -25.15 37.39 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.526 1.141 . . . . 0.0 110.32 179.986 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.21 -28.79 18.63 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.475 1.109 . . . . 0.0 110.332 179.943 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.519 ' OE1' ' HB1' ' A' ' 27' ' ' ALA . 0.1 OUTLIER -85.46 9.26 16.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.131 . . . . 0.0 110.289 179.971 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.78 -29.16 68.0 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 0.0 110.293 179.998 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.19 -13.81 37.48 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.432 1.083 . . . . 0.0 109.333 179.981 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.28 4.78 22.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.458 1.099 . . . . 0.0 109.272 -179.992 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 48.9 t-80 -90.56 -12.2 37.8 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 0.0 109.579 179.986 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 1.6 m -90.02 -20.02 23.74 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.545 1.153 . . . . 0.0 109.953 -179.985 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -89.97 11.9 19.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.435 1.084 . . . . 0.0 110.273 -179.978 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -65.77 -61.19 2.21 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 109.298 -179.971 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -88.32 89.33 7.95 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.435 1.084 . . . . 0.0 109.342 179.961 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 40' ' ' ALA . . . . . 0.457 ' O ' ' N ' ' A' ' 42' ' ' ALA . . . -64.8 -63.64 1.07 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.458 1.098 . . . . 0.0 109.316 179.997 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 41' ' ' ALA . . . . . 0.523 ' O ' ' HB2' ' A' ' 45' ' ' ALA . . . -39.0 97.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.283 179.984 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.457 ' N ' ' O ' ' A' ' 40' ' ' ALA . . . -99.57 -73.46 0.63 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.105 . . . . 0.0 109.353 179.939 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -54.25 -19.57 5.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 109.304 179.969 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 44' ' ' VAL . . . . . 0.462 HG12 ' HB1' ' A' ' 41' ' ' ALA . 0.9 OUTLIER -90.7 -30.54 4.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.494 1.121 . . . . 0.0 109.298 179.985 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 45' ' ' ALA . . . . . 0.523 ' HB2' ' O ' ' A' ' 41' ' ' ALA . . . -46.37 -61.29 1.86 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 109.254 -179.959 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -64.02 -44.68 91.83 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 109.336 -179.998 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.8 ' O ' HG23 ' A' ' 48' ' ' THR . . . -69.17 -157.44 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.48 1.112 . . . . 0.0 109.251 -179.991 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 48' ' ' THR . . . . . 0.8 HG23 ' O ' ' A' ' 47' ' ' ALA . 1.1 p -162.92 -176.01 4.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 110.404 -179.982 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -48.24 103.1 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.523 1.139 . . . . 0.0 109.294 -179.942 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -84.77 50.03 1.83 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.544 1.152 . . . . 0.0 109.313 179.981 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 51' ' ' VAL . . . . . 0.679 ' O ' HG12 ' A' ' 51' ' ' VAL . 54.4 t -149.91 58.58 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.128 . . . . 0.0 109.291 -179.96 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 9.1 tt0 -50.56 158.12 0.66 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.114 . . . . 0.0 110.325 179.99 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -44.51 -61.05 3.43 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.493 1.121 . . . . 0.0 110.963 -179.996 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 5.0 t -111.3 141.33 44.98 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.481 0.754 . . . . 0.0 110.381 -179.973 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -155.47 75.08 0.23 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.508 1.13 . . . . 0.0 110.977 179.98 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 46.19 89.51 0.01 OUTLIER Glycine 0 CA--C 1.529 0.961 0 N-CA-C 111.031 -0.828 . . . . 0.0 111.031 -179.997 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 26.4 p 177.63 138.93 0.08 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.466 0.745 . . . . 0.0 110.028 -179.998 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . 145.2 155.09 6.34 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.552 1.158 . . . . 0.0 110.987 179.977 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 175.89 69.5 0.05 OUTLIER Glycine 0 CA--C 1.53 0.977 0 N-CA-C 111.027 -0.829 . . . . 0.0 111.027 -179.969 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -157.1 91.97 0.12 Allowed Glycine 0 CA--C 1.529 0.965 0 N-CA-C 111.029 -0.828 . . . . 0.0 111.029 179.997 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 166.14 29.84 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.471 1.774 . . . . 0.0 110.992 -179.966 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 62' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -93.38 67.5 4.06 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.538 1.149 . . . . 0.0 109.633 179.973 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -39.87 155.6 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.548 1.155 . . . . 0.0 109.574 -179.945 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 94.8 m-70 -104.51 -62.52 1.32 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.473 1.108 . . . . 0.0 109.63 -179.987 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 42.8 t-80 62.86 114.37 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 0.0 109.615 179.99 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 1.3 tt0 -160.5 176.12 11.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.13 . . . . 0.0 110.263 179.98 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 5.0 m -57.57 166.26 1.36 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 110.398 -180.0 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 1.8 ttm180 -43.33 136.81 2.93 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.538 1.149 . . . . 0.0 110.321 179.978 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . -41.02 -61.21 2.03 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.515 1.135 . . . . 0.0 111.037 179.99 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -148.43 152.14 36.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 0.79 . . . . 0.0 109.311 179.949 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 2.9 t80 -102.48 130.83 49.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.53 1.144 . . . . 0.0 110.96 -179.961 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 23.8 m -123.91 -58.5 1.56 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.521 1.138 . . . . 0.0 110.015 179.985 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 43.6 t 44.28 84.87 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.538 1.149 . . . . 0.0 109.993 179.989 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 2.9 t60 -79.78 136.9 36.85 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.539 1.149 . . . . 0.0 109.601 179.996 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 2.3 p30 . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 109.322 179.992 . . . . . . . . 0 0 . 1 . 022 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.1 ttp . . . . . 0 N--CA 1.453 -0.296 0 CA-C-O 120.472 0.177 . . . . 0.0 110.998 . . . . . . . . . 0 0 . 1 . 022 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 34.9 tt0 -47.41 136.06 10.08 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.144 . . . . 0.0 110.327 179.937 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 3' ' ' VAL . . . . . 0.485 HG22 ' N ' ' A' ' 4' ' ' ALA . 1.7 p -101.83 165.06 2.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.539 1.15 . . . . 0.0 109.299 179.998 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 4' ' ' ALA . . . . . 0.485 ' N ' HG22 ' A' ' 3' ' ' VAL . . . -52.8 152.15 4.04 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 109.261 179.987 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -63.32 142.88 58.22 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.493 1.121 . . . . 0.0 111.031 179.959 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 6' ' ' VAL . . . . . 0.515 HG12 ' N ' ' A' ' 7' ' ' SER . 38.3 t -124.64 168.01 17.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.559 1.162 . . . . 0.0 109.306 180.0 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 7' ' ' SER . . . . . 0.515 ' N ' HG12 ' A' ' 6' ' ' VAL . 15.9 m -133.74 -168.8 2.17 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.427 1.08 . . . . 0.0 110.019 179.994 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.19 -128.7 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.128 . . . . 0.0 109.283 -179.995 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -50.65 165.3 0.11 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.486 1.117 . . . . 0.0 110.274 -179.979 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 3.5 m -128.63 -57.92 1.18 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.439 1.087 . . . . 0.0 109.982 -179.97 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 64.36 82.78 0.18 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 110.023 -179.986 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -157.21 -141.05 3.08 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.474 1.109 . . . . 0.0 111.067 -179.992 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 27.6 p -109.12 61.37 0.6 Allowed 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 108.356 -0.979 . . . . 0.0 108.356 179.918 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -94.91 24.31 4.88 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 109.316 -179.989 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -148.65 85.17 1.49 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.551 1.157 . . . . 0.0 109.998 -179.997 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -172.61 63.35 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.553 1.158 . . . . 0.0 109.625 -179.981 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.88 153.69 52.32 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.57 1.169 . . . . 0.0 111.018 179.978 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 135.9 19.69 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.511 1.795 . . . . 0.0 111.017 179.97 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 6.5 t80 -86.7 120.91 28.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.119 . . . . 0.0 111.04 -179.982 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -158.94 -106.16 0.22 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.489 1.118 . . . . 0.0 110.979 -179.985 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 33.4 t80 -57.57 -18.16 18.08 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.471 0.748 . . . . 0.0 111.003 -179.987 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -89.89 15.58 9.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 -179.986 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -76.77 -5.23 47.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.57 1.169 . . . . 0.0 109.34 -179.999 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -86.12 -1.89 57.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 110.302 -179.988 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.67 -20.47 61.03 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.14 . . . . 0.0 109.338 -179.994 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -72.23 -31.16 65.58 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.528 1.142 . . . . 0.0 110.274 179.976 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.405 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -70.1 -30.99 68.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 109.33 179.984 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 7.6 ttt180 -61.92 -30.94 71.23 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.572 1.17 . . . . 0.0 110.307 179.984 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -80.93 -25.29 37.55 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.104 . . . . 0.0 110.303 179.989 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.1 -28.81 18.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 0.0 110.349 179.967 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.405 ' N ' ' O ' ' A' ' 27' ' ' ALA . 5.4 tt0 -71.11 -22.76 62.04 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.563 1.165 . . . . 0.0 110.239 -179.949 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 3.8 mtp180 -59.61 -29.82 68.26 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.127 . . . . 0.0 110.295 -179.997 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -89.38 -13.81 36.96 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.526 1.141 . . . . 0.0 109.304 179.986 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.25 4.7 22.57 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.485 1.115 . . . . 0.0 109.299 -179.974 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 2.2 m-70 -90.5 -12.23 37.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.135 . . . . 0.0 109.6 -179.983 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 28.9 t -89.98 -20.18 23.6 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 110.012 179.989 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.92 11.96 18.86 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.127 . . . . 0.0 110.304 179.986 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -63.99 -66.37 0.55 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 109.351 -179.989 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -83.87 63.96 7.82 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 0.0 109.316 179.943 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 40' ' ' ALA . . . . . 0.454 ' O ' ' N ' ' A' ' 42' ' ' ALA . . . -46.46 -65.39 0.56 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.117 . . . . 0.0 109.31 -179.989 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 41' ' ' ALA . . . . . 0.632 ' O ' ' HB2' ' A' ' 45' ' ' ALA . . . -38.95 98.03 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.344 179.957 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.454 ' N ' ' O ' ' A' ' 40' ' ' ALA . . . -101.48 -75.12 0.6 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.507 1.13 . . . . 0.0 109.278 -179.979 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -54.11 -19.67 5.36 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.545 1.153 . . . . 0.0 109.259 179.993 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 44' ' ' VAL . . . . . 0.476 HG12 ' HB1' ' A' ' 41' ' ' ALA . 0.9 OUTLIER -90.95 -30.55 4.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.567 1.167 . . . . 0.0 109.268 -179.977 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 45' ' ' ALA . . . . . 0.632 ' HB2' ' O ' ' A' ' 41' ' ' ALA . . . -49.9 -54.48 19.41 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 109.295 -179.989 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -70.46 -58.62 3.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.479 1.112 . . . . 0.0 109.264 -179.963 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -60.05 -164.92 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 0.0 109.279 -179.975 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 48' ' ' THR . . . . . 0.45 ' O ' HG22 ' A' ' 48' ' ' THR . 21.4 m 61.99 61.62 1.34 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 110.379 179.989 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -49.47 166.68 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.121 . . . . 0.0 109.316 179.954 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -84.82 50.02 1.84 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 109.324 179.97 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 51' ' ' VAL . . . . . 0.687 ' O ' HG12 ' A' ' 51' ' ' VAL . 65.3 t -142.62 54.8 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.474 1.108 . . . . 0.0 109.314 -179.997 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -52.45 166.43 0.19 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.143 . . . . 0.0 110.303 179.975 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 53' ' ' GLY . . . . . 0.647 ' O ' HG22 ' A' ' 54' ' ' THR . . . 173.78 -80.4 0.08 OUTLIER Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.507 1.129 . . . . 0.0 111.001 179.952 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 54' ' ' THR . . . . . 0.647 HG22 ' O ' ' A' ' 53' ' ' GLY . 14.5 t 47.36 -166.24 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.465 0.744 . . . . 0.0 110.404 -179.985 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . 88.57 115.25 1.3 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.529 1.143 . . . . 0.0 110.989 -179.985 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 162.79 76.37 0.03 OUTLIER Glycine 0 CA--C 1.531 1.038 0 N-CA-C 110.983 -0.847 . . . . 0.0 110.983 179.996 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 2.5 t -116.55 133.86 55.52 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 0.777 . . . . 0.0 109.999 179.991 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . -177.03 -132.83 1.72 Allowed Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.557 1.161 . . . . 0.0 110.959 -179.996 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 132.96 141.69 4.66 Favored Glycine 0 CA--C 1.53 1.004 0 N-CA-C 111.019 -0.832 . . . . 0.0 111.019 -179.978 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 131.74 -76.77 0.4 Allowed Glycine 0 CA--C 1.529 0.956 0 N-CA-C 111.017 -0.833 . . . . 0.0 111.017 179.976 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 135.16 18.74 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.444 1.76 . . . . 0.0 111.027 179.961 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 62' ' ' HIS . . . . . 0.406 ' O ' ' C ' ' A' ' 63' ' ' HIS . 0.2 OUTLIER -119.45 75.77 1.08 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.537 1.148 . . . . 0.0 109.588 -179.993 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 63' ' ' HIS . . . . . 0.406 ' C ' ' O ' ' A' ' 62' ' ' HIS . 2.7 t60 -39.79 -62.51 0.7 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 109.631 179.972 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 55.8 p-80 -70.98 122.18 19.53 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.509 1.13 . . . . 0.0 109.632 179.971 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER 49.47 92.27 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 0.0 109.587 179.996 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -82.1 176.72 9.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.13 . . . . 0.0 110.329 179.992 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 67' ' ' THR . . . . . 0.486 HG22 ' H ' ' A' ' 68' ' ' ARG . 86.8 m -59.89 173.34 0.61 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.543 1.152 . . . . 0.0 110.369 -179.98 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 68' ' ' ARG . . . . . 0.486 ' H ' HG22 ' A' ' 67' ' ' THR . 3.3 ptm180 -50.45 140.32 14.0 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.504 1.128 . . . . 0.0 110.297 -179.991 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . 154.0 82.5 0.04 OUTLIER Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.554 1.159 . . . . 0.0 110.994 179.999 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -155.22 71.59 0.79 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.519 0.776 . . . . 0.0 109.328 179.962 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 1.7 m-85 -119.3 116.18 25.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.145 . . . . 0.0 111.049 179.959 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 17.1 m -156.1 -58.46 0.1 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 109.984 -179.999 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 17.7 t -92.48 104.8 17.08 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.468 1.105 . . . . 0.0 109.997 -179.997 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -150.07 112.17 4.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.126 . . . . 0.0 109.624 179.981 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 24.0 p-10 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.502 1.126 . . . . 0.0 109.296 -179.973 . . . . . . . . 0 0 . 1 . 023 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.271 0 CA-C-O 120.457 0.17 . . . . 0.0 110.948 . . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -167.43 73.63 0.13 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 0.0 110.303 179.972 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 3' ' ' VAL . . . . . 0.89 HG21 ' HA ' ' A' ' 8' ' ' ALA . 3.9 p -129.5 -178.03 2.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.288 -179.971 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 4' ' ' ALA . . . . . 0.725 ' H ' HG22 ' A' ' 3' ' ' VAL . . . -83.63 64.09 7.76 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 109.288 179.987 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 5' ' ' MET . . . . . 0.549 ' O ' HG12 ' A' ' 6' ' ' VAL . 0.0 OUTLIER 54.87 174.08 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 0.0 111.033 -179.981 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 6' ' ' VAL . . . . . 0.756 HG22 ' H ' ' A' ' 7' ' ' SER . 2.4 p 45.02 -169.38 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.473 1.108 . . . . 0.0 109.318 179.994 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 7' ' ' SER . . . . . 0.756 ' H ' HG22 ' A' ' 6' ' ' VAL . 54.6 p -46.3 157.05 0.14 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.089 . . . . 0.0 110.017 -179.969 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.89 ' HA ' HG21 ' A' ' 3' ' ' VAL . . . -89.91 74.44 7.34 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 109.296 -179.985 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 6.5 pt-20 -39.04 156.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.121 . . . . 0.0 110.289 -179.995 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -165.02 119.74 1.32 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.462 1.101 . . . . 0.0 109.984 179.964 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 13.4 t 62.77 142.27 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.47 1.106 . . . . 0.0 109.959 179.958 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 147.35 74.1 0.02 OUTLIER Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.487 1.117 . . . . 0.0 110.981 179.985 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 1.7 t -155.49 56.88 0.63 Allowed 'General case' 0 C--N 1.325 -0.489 0 N-CA-C 108.314 -0.995 . . . . 0.0 108.314 -179.999 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.6 m-80 -105.48 24.37 12.27 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.525 1.14 . . . . 0.0 109.297 -179.968 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -96.46 52.06 1.22 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.464 1.103 . . . . 0.0 109.972 -179.978 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 2.1 t-80 48.71 78.52 0.08 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 109.614 -179.991 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 8.7 tpt -90.06 112.87 54.82 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.545 1.153 . . . . 0.0 110.97 -179.966 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 102.47 1.59 Allowed 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.457 1.767 . . . . 0.0 110.963 -179.991 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 28.2 p90 -88.99 144.82 25.9 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 0.0 110.964 -179.97 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -159.23 -106.16 0.22 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.491 1.12 . . . . 0.0 110.992 -179.978 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 8.1 m-85 -55.85 -17.36 6.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.514 0.773 . . . . 0.0 110.991 179.984 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -90.79 33.6 0.93 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.554 1.159 . . . . 0.0 109.309 -179.957 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -90.04 -6.24 55.75 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.499 1.125 . . . . 0.0 109.289 179.957 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 1.3 mp0 -88.9 -1.84 58.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 110.29 -179.977 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.08 -20.53 58.6 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.457 1.098 . . . . 0.0 109.313 179.976 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.16 -31.22 65.75 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.533 1.146 . . . . 0.0 110.262 -179.968 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.12 -30.89 68.2 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.477 1.111 . . . . 0.0 109.314 -179.966 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.01 -30.91 71.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.103 . . . . 0.0 110.305 179.978 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -81.0 -25.18 37.45 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.553 1.158 . . . . 0.0 110.347 179.959 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -90.22 -28.84 18.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.106 . . . . 0.0 110.25 -179.986 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -66.88 -24.58 66.13 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 110.303 -179.985 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.1 ttt85 -59.49 -29.49 67.88 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.492 1.12 . . . . 0.0 110.313 179.965 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -89.85 -13.79 35.72 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.504 1.127 . . . . 0.0 109.331 179.992 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.25 4.79 22.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 109.339 -179.987 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 2.1 t-80 -90.57 -12.2 37.76 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.516 1.135 . . . . 0.0 109.567 -179.973 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 1.4 t -89.99 -20.0 23.8 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.117 . . . . 0.0 110.059 179.974 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 2.9 ttm180 -90.05 12.03 18.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.575 1.172 . . . . 0.0 110.298 179.993 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -88.5 -57.33 2.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 109.302 179.975 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -86.04 62.78 7.65 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.557 1.161 . . . . 0.0 109.307 -179.986 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 40' ' ' ALA . . . . . 0.687 ' O ' ' HB2' ' A' ' 41' ' ' ALA . . . -80.08 -60.61 2.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 109.315 -179.982 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 41' ' ' ALA . . . . . 0.687 ' HB2' ' O ' ' A' ' 40' ' ' ALA . . . 161.92 57.95 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 109.307 179.993 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.445 ' O ' ' N ' ' A' ' 45' ' ' ALA . . . -91.6 -59.73 2.06 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 109.359 179.974 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -48.14 -23.89 0.97 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.442 1.089 . . . . 0.0 109.312 179.983 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 44' ' ' VAL . . . . . 0.405 ' N ' ' C ' ' A' ' 42' ' ' ALA . 0.9 OUTLIER -96.03 -31.08 4.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.344 179.95 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 45' ' ' ALA . . . . . 0.445 ' N ' ' O ' ' A' ' 42' ' ' ALA . . . -40.6 -57.74 1.78 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.583 1.177 . . . . 0.0 109.322 179.949 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -57.77 -55.81 30.12 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.503 1.127 . . . . 0.0 109.319 179.98 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -59.96 -173.7 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 109.291 179.982 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 3.0 m 61.16 146.21 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.135 . . . . 0.0 110.424 -179.995 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -49.42 174.94 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.119 . . . . 0.0 109.316 179.984 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 0.488 ' O ' ' CG1' ' A' ' 51' ' ' VAL . . . -84.83 50.05 1.84 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.511 1.132 . . . . 0.0 109.3 -179.991 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 51' ' ' VAL . . . . . 0.488 ' CG1' ' O ' ' A' ' 50' ' ' ALA . 11.1 p 46.14 52.12 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.556 1.16 . . . . 0.0 109.34 -179.979 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -52.34 148.47 6.62 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.533 1.146 . . . . 0.0 110.321 -179.987 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -113.65 -68.43 0.5 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.527 1.142 . . . . 0.0 111.032 -179.997 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 8.9 t -99.72 128.78 45.81 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 0.782 . . . . 0.0 110.39 179.978 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -114.48 170.55 13.33 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.494 1.121 . . . . 0.0 111.02 179.978 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 128.33 103.87 1.18 Allowed Glycine 0 CA--C 1.53 0.986 0 N-CA-C 111.015 -0.834 . . . . 0.0 111.015 -179.973 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 82.4 p -116.08 100.51 8.0 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.513 0.772 . . . . 0.0 110.017 179.946 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . -159.11 -165.39 16.03 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.486 1.116 . . . . 0.0 110.99 179.962 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 158.16 159.63 9.72 Favored Glycine 0 CA--C 1.53 1.006 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 -179.987 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 44.32 89.28 0.01 OUTLIER Glycine 0 CA--C 1.53 1.016 0 N-CA-C 111.011 -0.836 . . . . 0.0 111.011 -179.986 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 146.59 32.7 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.482 1.78 . . . . 0.0 110.998 -179.984 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 62' ' ' HIS . . . . . . . . . . . . . 1.3 t-80 45.86 68.12 0.64 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.481 1.113 . . . . 0.0 109.6 -179.991 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 11.1 t60 -39.91 138.37 0.8 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 0.0 109.588 -179.975 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 64' ' ' HIS . . . . . 0.521 ' O ' ' CB ' ' A' ' 65' ' ' HIS . 5.7 t60 -112.98 166.28 11.55 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.513 1.133 . . . . 0.0 109.647 -179.994 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 65' ' ' HIS . . . . . 0.521 ' CB ' ' O ' ' A' ' 64' ' ' HIS . 0.6 OUTLIER 161.38 93.8 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 109.607 -179.997 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -170.12 -174.23 1.7 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 110.267 -179.987 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 67' ' ' THR . . . . . 0.509 HG22 ' N ' ' A' ' 68' ' ' ARG . 23.9 m -159.56 171.5 19.53 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 110.416 -179.953 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 68' ' ' ARG . . . . . 0.509 ' N ' HG22 ' A' ' 67' ' ' THR . 0.0 OUTLIER -60.88 131.35 50.41 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 110.245 -179.966 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . -116.0 -64.93 0.37 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.5 1.125 . . . . 0.0 110.987 -179.986 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . 56.48 171.28 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.536 0.786 . . . . 0.0 109.289 179.987 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 81.6 m-85 -95.75 169.76 9.79 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.575 1.172 . . . . 0.0 110.997 -179.983 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 48.3 p -51.5 -58.5 6.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.128 . . . . 0.0 110.019 179.995 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 63.88 98.47 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.489 1.118 . . . . 0.0 109.945 179.97 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 18.6 p80 -126.84 164.24 21.83 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.52 1.138 . . . . 0.0 109.609 179.966 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 9.0 p-10 . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 109.309 -179.971 . . . . . . . . 0 0 . 1 . 024 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.321 0 CA-C-O 120.452 0.168 . . . . 0.0 111.034 . . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 2.7 tm-20 -47.41 148.41 1.36 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.515 1.134 . . . . 0.0 110.353 179.992 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 2.5 t -79.22 150.0 5.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.524 1.14 . . . . 0.0 109.302 -179.982 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -55.81 121.74 9.9 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.468 1.105 . . . . 0.0 109.258 -179.999 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 5.1 mtp -80.15 136.48 36.52 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.137 . . . . 0.0 111.013 179.966 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 6' ' ' VAL . . . . . 0.718 HG22 ' H ' ' A' ' 7' ' ' SER . 1.7 p -88.11 -168.38 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.503 1.127 . . . . 0.0 109.343 179.989 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 7' ' ' SER . . . . . 0.718 ' H ' HG22 ' A' ' 6' ' ' VAL . 98.4 p -132.71 161.33 34.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.986 -179.996 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -82.88 81.12 8.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.523 1.14 . . . . 0.0 109.282 -179.998 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 6.8 tt0 -52.05 167.57 0.11 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 110.285 179.98 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -92.08 154.71 18.56 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 0.0 110.054 179.964 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 18.4 m -40.01 158.49 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.474 1.109 . . . . 0.0 110.013 -179.972 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -104.76 61.27 0.39 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.522 1.139 . . . . 0.0 111.034 179.984 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 1.9 t -177.76 66.73 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 N-CA-C 108.346 -0.983 . . . . 0.0 108.346 -179.988 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.6 m-20 -99.3 24.28 8.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.108 . . . . 0.0 109.33 -179.977 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 63.03 98.83 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.489 1.118 . . . . 0.0 110.02 -179.965 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 25.1 m80 -115.07 58.92 0.71 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 109.599 -179.994 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 17' ' ' MET . . . . . 0.493 ' N ' ' CD ' ' A' ' 18' ' ' PRO . 0.0 OUTLIER -65.49 -51.2 53.06 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.527 1.142 . . . . 0.0 111.005 -179.977 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 18' ' ' PRO . . . . . 0.493 ' CD ' ' N ' ' A' ' 17' ' ' MET . 18.4 Cg_endo -75.01 -179.06 4.62 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.497 1.788 . . . . 0.0 111.007 179.982 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 62.5 m-85 -40.87 145.51 0.2 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.119 . . . . 0.0 111.013 -179.986 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 130.76 -4.18 5.75 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.515 1.135 . . . . 0.0 110.982 -179.989 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 1.9 t80 -73.07 -28.59 62.4 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.429 0.723 . . . . 0.0 111.002 -179.994 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -59.9 -37.82 80.49 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.433 1.083 . . . . 0.0 109.306 -179.972 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -75.41 -5.3 44.23 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.503 1.127 . . . . 0.0 109.309 -179.985 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -82.8 -1.93 53.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.143 . . . . 0.0 110.316 179.956 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.34 -20.59 59.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 109.33 179.981 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.9 ttt180 -72.11 -31.17 65.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 0.0 110.318 -180.0 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.408 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -70.08 -30.95 68.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 109.286 -179.983 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -61.9 -30.99 71.25 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.436 1.085 . . . . 0.0 110.293 179.98 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -80.98 -25.2 37.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 110.285 -179.968 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -90.17 -28.87 18.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 110.262 -179.974 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.408 ' N ' ' O ' ' A' ' 27' ' ' ALA . 17.3 tt0 -70.07 -24.86 63.31 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.539 1.15 . . . . 0.0 110.352 179.978 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -59.63 -30.05 68.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.491 1.119 . . . . 0.0 110.287 179.985 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -89.77 -13.72 36.12 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.553 1.158 . . . . 0.0 109.3 -179.984 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.34 4.81 22.41 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 109.278 -179.969 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 47.0 t60 -90.5 -12.27 37.75 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 109.601 179.964 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -90.0 -20.07 23.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 110.006 -179.957 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -90.01 11.94 19.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 0.0 110.296 -179.98 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -87.68 -60.38 1.99 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.293 -179.98 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -62.05 100.3 0.16 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.552 1.157 . . . . 0.0 109.304 -179.986 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 40' ' ' ALA . . . . . 0.481 ' O ' ' HB3' ' A' ' 41' ' ' ALA . . . -88.57 -63.93 1.22 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.494 1.121 . . . . 0.0 109.338 179.986 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 41' ' ' ALA . . . . . 0.481 ' HB3' ' O ' ' A' ' 40' ' ' ALA . . . 70.41 60.98 0.22 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.106 . . . . 0.0 109.305 -179.977 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.448 ' O ' ' N ' ' A' ' 45' ' ' ALA . . . -116.99 -71.71 0.72 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.144 . . . . 0.0 109.303 179.958 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -49.31 -23.08 1.26 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 109.262 -179.962 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 44' ' ' VAL . . . . . 0.403 ' N ' ' C ' ' A' ' 42' ' ' ALA . 0.9 OUTLIER -93.71 -31.1 4.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 109.298 -179.956 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 45' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 42' ' ' ALA . . . -46.44 -56.84 5.33 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.12 . . . . 0.0 109.254 179.999 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -66.07 -53.47 37.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.452 1.095 . . . . 0.0 109.312 -179.977 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -58.98 -173.75 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.109 . . . . 0.0 109.271 -179.947 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 4.9 m 47.18 88.77 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.472 1.108 . . . . 0.0 110.387 179.99 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -48.59 -24.99 1.52 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.102 . . . . 0.0 109.309 -179.995 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -84.86 49.98 1.83 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 0.0 109.276 -179.999 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 51' ' ' VAL . . . . . 0.672 ' O ' HG12 ' A' ' 51' ' ' VAL . 49.1 t -152.2 63.22 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.128 . . . . 0.0 109.298 179.989 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 2.0 tp10 -108.11 166.44 10.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.548 1.155 . . . . 0.0 110.269 -179.975 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -120.16 57.06 0.58 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.484 1.115 . . . . 0.0 111.001 -179.97 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 54' ' ' THR . . . . . 0.455 ' O ' HG22 ' A' ' 54' ' ' THR . 23.8 m 62.71 59.9 1.38 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 0.767 . . . . 0.0 110.386 179.984 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . 38.07 -152.28 0.03 OUTLIER Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.429 1.081 . . . . 0.0 110.96 179.996 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -159.86 -58.37 0.01 OUTLIER Glycine 0 CA--C 1.531 1.032 0 N-CA-C 111.012 -0.835 . . . . 0.0 111.012 -179.991 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -169.85 162.08 9.27 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.557 0.798 . . . . 0.0 110.043 -179.995 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . 162.03 164.67 17.48 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.497 1.123 . . . . 0.0 110.97 -179.983 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 150.99 162.81 10.92 Favored Glycine 0 CA--C 1.531 1.037 0 N-CA-C 110.996 -0.841 . . . . 0.0 110.996 179.992 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -126.28 89.58 0.36 Allowed Glycine 0 CA--C 1.53 1.001 0 N-CA-C 110.97 -0.852 . . . . 0.0 110.97 -179.987 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.9 167.17 27.66 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.466 1.772 . . . . 0.0 111.021 179.953 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 62' ' ' HIS . . . . . . . . . . . . . 5.2 t-80 -159.59 71.29 0.49 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.485 1.116 . . . . 0.0 109.557 179.991 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 6.6 m80 -41.37 131.65 2.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.12 . . . . 0.0 109.528 -179.98 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 64' ' ' HIS . . . . . 0.423 ' O ' ' C ' ' A' ' 65' ' ' HIS . 1.5 t60 -178.75 86.35 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 109.604 179.946 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 65' ' ' HIS . . . . . 0.423 ' C ' ' O ' ' A' ' 64' ' ' HIS . 22.5 m170 -38.38 108.86 0.09 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 109.612 -179.99 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -176.11 177.79 1.53 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 0.0 110.304 179.977 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 13.9 m -157.31 160.5 38.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 110.392 -179.988 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 16.0 ptt85 -60.41 138.05 58.05 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.135 . . . . 0.0 110.335 179.949 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . 136.33 70.35 0.06 OUTLIER Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.516 1.135 . . . . 0.0 110.984 179.968 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -84.92 68.66 10.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 0.777 . . . . 0.0 109.293 -179.989 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -160.63 172.37 17.25 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.533 1.146 . . . . 0.0 110.993 -179.96 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 48.8 m 57.56 102.3 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.497 1.123 . . . . 0.0 110.008 -179.996 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 8.6 t -146.58 91.78 2.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.105 . . . . 0.0 110.024 -179.993 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 15.9 t-80 63.5 170.26 0.16 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.48 1.112 . . . . 0.0 109.608 -179.983 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 4.3 m-20 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.446 1.091 . . . . 0.0 109.32 -179.973 . . . . . . . . 0 0 . 1 . 025 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.272 0 CA-C-O 120.503 0.192 . . . . 0.0 110.996 . . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 2.7 mt-10 -41.08 151.85 0.06 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 110.27 -179.994 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 28.6 t -118.35 158.53 19.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.443 1.089 . . . . 0.0 109.327 -179.996 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -71.76 86.95 0.95 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 109.295 -179.997 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 25.8 ttm -105.68 115.03 29.55 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.118 . . . . 0.0 111.003 179.976 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 6' ' ' VAL . . . . . 0.524 HG12 ' N ' ' A' ' 7' ' ' SER . 38.6 t -61.29 168.85 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.474 1.108 . . . . 0.0 109.331 -179.999 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 7' ' ' SER . . . . . 0.524 ' N ' HG12 ' A' ' 6' ' ' VAL . 16.0 m -131.5 -168.7 2.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 110.011 179.991 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.26 -128.64 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.488 1.118 . . . . 0.0 109.295 -179.984 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 2.4 mp0 -45.74 164.34 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 110.299 -179.98 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 64.26 104.77 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.435 1.084 . . . . 0.0 109.968 -179.999 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 15.7 m -85.57 144.27 28.0 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.485 1.116 . . . . 0.0 109.98 179.98 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -43.77 -76.07 0.13 Allowed Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.455 1.097 . . . . 0.0 110.996 179.976 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 33.9 t -167.04 67.16 0.09 Allowed 'General case' 0 C--N 1.325 -0.496 0 N-CA-C 108.34 -0.985 . . . . 0.0 108.34 -179.994 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -93.62 24.36 4.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.124 . . . . 0.0 109.294 -179.996 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -155.94 83.29 1.01 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 109.992 179.97 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -126.92 62.34 1.33 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.503 1.127 . . . . 0.0 109.609 -179.994 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 31.4 mtp -52.38 156.36 3.01 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.478 1.111 . . . . 0.0 111.014 -179.999 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.09 161.57 38.29 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.488 1.783 . . . . 0.0 110.961 -179.974 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 49.3 m-85 -66.61 149.65 50.18 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.528 1.143 . . . . 0.0 111.012 -179.998 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -88.08 -106.92 0.97 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.526 1.141 . . . . 0.0 111.001 179.942 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 48.9 p90 -57.46 -18.16 16.98 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.551 0.795 . . . . 0.0 110.951 -179.945 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -90.78 33.58 0.93 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.527 1.142 . . . . 0.0 109.317 -179.982 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -90.1 -6.37 55.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 109.283 -179.984 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 5.9 mp0 -81.3 -1.66 46.05 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.52 1.138 . . . . 0.0 110.255 -179.989 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.08 -20.42 62.58 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.549 1.155 . . . . 0.0 109.306 179.992 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 14.2 ttt180 -72.26 -31.22 65.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.118 . . . . 0.0 110.291 179.989 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.12 -30.92 68.23 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.469 1.106 . . . . 0.0 109.308 -179.976 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.03 -30.91 71.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.568 1.168 . . . . 0.0 110.242 -179.968 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -81.02 -25.19 37.38 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.535 1.147 . . . . 0.0 110.288 -179.969 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.18 -28.91 18.59 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.134 . . . . 0.0 110.27 179.994 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 -63.23 -26.68 68.9 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.472 1.107 . . . . 0.0 110.272 -179.951 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.42 -30.14 68.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 110.271 -179.974 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -90.02 -13.76 35.35 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.547 1.155 . . . . 0.0 109.303 -179.993 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.29 4.71 22.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.123 . . . . 0.0 109.249 -179.955 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 1.6 m80 -90.48 -12.28 37.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 109.585 -179.963 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 15.4 t -90.01 -19.93 23.85 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.501 1.126 . . . . 0.0 110.015 -179.988 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.97 11.97 18.94 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.498 1.124 . . . . 0.0 110.289 179.995 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -53.45 -41.39 66.07 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.566 1.166 . . . . 0.0 109.29 179.988 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -48.89 113.25 0.75 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.138 . . . . 0.0 109.321 179.987 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 40' ' ' ALA . . . . . 0.451 ' O ' ' N ' ' A' ' 42' ' ' ALA . . . -44.07 -72.54 0.06 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 0.0 109.295 179.988 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 41' ' ' ALA . . . . . 0.61 ' O ' ' HB2' ' A' ' 45' ' ' ALA . . . -38.95 97.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 0.0 109.291 -179.988 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.451 ' N ' ' O ' ' A' ' 40' ' ' ALA . . . -99.29 -75.37 0.57 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.526 1.141 . . . . 0.0 109.341 179.98 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -54.23 -19.56 5.43 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.549 1.156 . . . . 0.0 109.333 179.962 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 44' ' ' VAL . . . . . 0.53 HG12 ' HB1' ' A' ' 41' ' ' ALA . 0.9 OUTLIER -90.73 -30.61 4.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 0.0 109.284 -179.978 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' A' A ' 45' ' ' ALA . . . . . 0.61 ' HB2' ' O ' ' A' ' 41' ' ' ALA . . . -47.98 -57.58 5.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.148 . . . . 0.0 109.309 179.967 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -66.16 -54.65 22.83 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.503 1.127 . . . . 0.0 109.3 -179.993 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -58.27 -165.64 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.13 . . . . 0.0 109.269 -179.984 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 49.5 m 59.87 62.21 1.73 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.454 1.096 . . . . 0.0 110.43 179.998 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -47.14 129.63 12.4 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 109.31 -179.979 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -84.84 50.04 1.84 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 0.0 109.291 -179.983 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 51' ' ' VAL . . . . . 0.757 HG13 ' O ' ' A' ' 51' ' ' VAL . 3.5 p -127.62 52.25 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.459 1.099 . . . . 0.0 109.295 179.998 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 34.3 tt0 -57.61 148.07 25.36 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.432 1.083 . . . . 0.0 110.246 -179.979 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 171.99 -55.8 0.17 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.501 1.126 . . . . 0.0 110.983 -179.982 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 47.3 m -41.41 142.68 0.54 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 0.774 . . . . 0.0 110.429 179.999 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . 147.3 -58.8 0.48 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.472 1.107 . . . . 0.0 110.962 -179.988 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -37.82 -90.16 0.01 OUTLIER Glycine 0 CA--C 1.531 1.036 0 N-CA-C 111.002 -0.839 . . . . 0.0 111.002 179.988 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 49.1 m 66.39 117.32 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.547 0.792 . . . . 0.0 110.015 179.964 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . -67.81 -172.03 6.15 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.473 1.108 . . . . 0.0 111.042 -179.988 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -95.08 -116.69 2.98 Favored Glycine 0 CA--C 1.53 1.007 0 N-CA-C 110.982 -0.847 . . . . 0.0 110.982 179.994 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -153.4 -76.4 0.02 OUTLIER Glycine 0 CA--C 1.53 0.977 0 N-CA-C 110.985 -0.846 . . . . 0.0 110.985 179.988 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 179.27 6.26 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.494 1.786 . . . . 0.0 111.007 -179.977 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 62' ' ' HIS . . . . . 0.4 ' O ' ' C ' ' A' ' 63' ' ' HIS . 0.2 OUTLIER -138.67 149.64 45.37 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 109.589 179.998 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' A' A ' 63' ' ' HIS . . . . . 0.4 ' C ' ' O ' ' A' ' 62' ' ' HIS . 3.3 t-80 -39.87 158.58 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.56 1.163 . . . . 0.0 109.567 -179.958 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 64' ' ' HIS . . . . . 0.504 ' O ' ' CB ' ' A' ' 65' ' ' HIS . 6.2 p80 -84.66 163.71 19.07 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.51 1.131 . . . . 0.0 109.557 -179.992 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 65' ' ' HIS . . . . . 0.504 ' CB ' ' O ' ' A' ' 64' ' ' HIS . 0.0 OUTLIER 161.39 103.17 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.516 1.135 . . . . 0.0 109.615 179.987 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -109.53 177.32 4.77 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.467 1.104 . . . . 0.0 110.28 -179.996 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 67' ' ' THR . . . . . 0.496 HG22 ' N ' ' A' ' 68' ' ' ARG . 40.7 m -59.4 171.14 0.84 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.477 1.111 . . . . 0.0 110.4 -179.988 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 68' ' ' ARG . . . . . 0.496 ' N ' HG22 ' A' ' 67' ' ' THR . 0.0 OUTLIER -54.05 169.03 0.18 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.111 . . . . 0.0 110.287 -179.992 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . -153.54 88.35 0.13 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.511 1.132 . . . . 0.0 110.982 -179.989 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -120.41 159.74 24.5 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 0.745 . . . . 0.0 109.315 -179.995 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 1.4 m-85 -123.49 140.77 52.67 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 0.0 110.98 -179.95 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 55.62 93.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.121 . . . . 0.0 109.988 179.969 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 44.1 m -157.08 97.62 1.68 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.134 . . . . 0.0 109.982 -179.971 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 26.3 m-70 -161.31 136.59 7.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.618 179.946 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 37.1 t0 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 109.315 -180.0 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -89.98 -1.84 58.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 110.331 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.76 -20.44 61.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 0.0 109.27 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 4.6 ttt180 -72.25 -31.17 65.56 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 110.259 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.13 -30.95 68.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.525 1.141 . . . . 0.0 109.26 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 18.4 ttt180 -61.92 -30.95 71.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 110.324 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 12.2 mt-10 -80.98 -25.2 37.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 0.0 110.301 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -90.15 -28.83 18.67 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 110.363 179.943 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 3.3 mt-10 -58.59 -23.93 59.74 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.471 1.107 . . . . 0.0 110.33 179.943 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.14 -29.9 68.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 110.304 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.81 -13.81 35.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 109.288 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.27 4.78 22.29 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -90.53 -12.22 37.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.485 1.115 . . . . 0.0 109.581 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 41.0 t -90.03 -19.99 23.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.129 . . . . 0.0 110.015 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.98 11.93 19.09 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.525 1.14 . . . . 0.0 110.308 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 109.275 -179.99 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 14.3 mm-40 -82.54 -1.9 51.98 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.13 . . . . 0.0 110.311 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.25 -20.51 62.92 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.141 . . . . 0.0 109.281 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -72.16 -31.22 65.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.0 110.329 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.11 -30.95 68.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 109.285 -179.972 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.97 -30.91 71.25 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 110.329 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -81.03 -25.18 37.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 110.289 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 3.7 mtp180 -90.2 -28.79 18.64 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 110.333 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 2.6 mm-40 -66.89 -23.84 66.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.111 . . . . 0.0 110.287 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -59.79 -30.04 68.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 110.319 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -89.57 -13.86 36.33 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 0.0 109.312 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.26 4.78 22.26 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.456 1.098 . . . . 0.0 109.287 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 3.7 m-70 -90.56 -12.2 37.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.456 1.098 . . . . 0.0 109.596 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 24.9 p -90.07 -20.03 23.66 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 109.979 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.97 11.94 19.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 0.0 110.299 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.459 1.099 . . . . 0.0 109.316 179.993 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -87.98 -1.65 58.12 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.472 1.108 . . . . 0.0 110.293 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.54 -19.76 62.49 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.099 . . . . 0.0 109.348 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . 0.433 ' O ' ' CG ' ' A' ' 29' ' ' GLU . 0.0 OUTLIER -74.38 -28.0 60.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.536 1.148 . . . . 0.0 110.331 179.939 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -74.14 -28.61 61.41 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.46 1.1 . . . . 0.0 109.275 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.79 -33.3 75.35 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.554 1.158 . . . . 0.0 110.335 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . 0.433 ' CG ' ' O ' ' A' ' 26' ' ' ARG . 0.8 OUTLIER -80.99 -23.66 38.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 110.261 179.995 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . 0.404 ' N ' ' HG3' ' A' ' 29' ' ' GLU . 2.0 mmt85 -90.48 -28.8 18.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 110.288 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.5 mm-40 -65.32 -27.8 68.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 110.268 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 2.0 tpt85 -59.27 -30.54 68.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 110.318 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -89.97 -13.89 35.2 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.461 1.101 . . . . 0.0 109.337 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.24 4.8 22.14 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.466 1.104 . . . . 0.0 109.336 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -90.61 -12.15 37.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.553 1.158 . . . . 0.0 109.578 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -90.08 -20.06 23.62 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.463 1.102 . . . . 0.0 109.992 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -89.96 11.95 18.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 110.341 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.518 1.136 . . . . 0.0 109.275 -179.996 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.314 -0.624 . . . . 0.0 109.314 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 1.5 tp-100 -83.97 -1.9 55.55 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.108 . . . . 0.0 110.28 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.65 -20.5 61.0 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.128 . . . . 0.0 109.31 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.25 -31.16 65.55 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 0.0 110.285 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.13 -30.98 68.3 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 109.241 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 4.2 ttt180 -61.92 -31.0 71.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.551 1.157 . . . . 0.0 110.29 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 14.2 mt-10 -80.98 -25.2 37.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 110.292 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 2.9 mtt-85 -90.19 -28.79 18.65 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 110.263 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.5 mt-10 -57.49 -26.76 61.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 110.294 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 2.0 tpt180 -59.41 -30.15 68.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.14 . . . . 0.0 110.353 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -90.0 -13.86 35.17 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.112 . . . . 0.0 109.316 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.21 4.72 22.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.296 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.9 OUTLIER -90.47 -12.22 37.99 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 0.0 109.602 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 53.8 m -90.0 -20.08 23.69 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.545 1.153 . . . . 0.0 109.983 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.96 11.93 19.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 0.0 110.324 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.492 1.12 . . . . 0.0 109.282 -179.974 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.268 -0.641 . . . . 0.0 109.268 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 54.8 mm-40 -90.07 -1.94 58.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.474 1.108 . . . . 0.0 110.28 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.65 -20.42 60.79 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.534 1.146 . . . . 0.0 109.314 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.19 -31.32 65.78 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.487 1.117 . . . . 0.0 110.328 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . 0.401 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -69.94 -31.04 68.59 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 109.27 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.9 -30.92 71.21 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 110.283 -179.958 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -80.94 -25.25 37.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 110.265 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -90.17 -28.81 18.66 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.452 1.095 . . . . 0.0 110.286 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.401 ' N ' ' O ' ' A' ' 27' ' ' ALA . 3.5 tm-20 -65.17 -24.56 67.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 110.335 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.9 tmt_? -59.58 -29.8 68.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.532 1.145 . . . . 0.0 110.289 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.93 -13.85 35.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.513 1.133 . . . . 0.0 109.31 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.21 4.81 22.0 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.538 1.149 . . . . 0.0 109.338 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 79.5 t60 -90.57 -12.22 37.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.111 . . . . 0.0 109.609 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -90.01 -20.02 23.75 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.48 1.112 . . . . 0.0 110.049 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -89.91 11.95 18.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.14 . . . . 0.0 110.289 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 0.0 109.285 179.995 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.259 -0.645 . . . . 0.0 109.259 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -90.01 -1.79 58.02 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.582 1.176 . . . . 0.0 110.306 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.82 -20.55 61.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 109.284 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.09 -31.32 65.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.554 1.159 . . . . 0.0 110.315 179.962 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . 0.413 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -69.91 -31.04 68.61 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.112 . . . . 0.0 109.314 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.89 -30.93 71.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.461 1.101 . . . . 0.0 110.294 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 2.5 tt0 -81.0 -25.19 37.43 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.489 1.118 . . . . 0.0 110.291 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.19 -28.83 18.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.471 1.107 . . . . 0.0 110.326 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.413 ' N ' ' O ' ' A' ' 27' ' ' ALA . 59.0 tt0 -66.84 -23.1 65.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.546 1.154 . . . . 0.0 110.33 179.947 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -59.46 -29.31 67.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.146 . . . . 0.0 110.313 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -89.75 -13.75 36.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.562 1.164 . . . . 0.0 109.287 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.22 4.72 22.4 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.558 1.161 . . . . 0.0 109.307 179.926 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -90.51 -12.23 37.83 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.488 1.117 . . . . 0.0 109.609 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -90.0 -19.99 23.79 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.575 1.172 . . . . 0.0 110.001 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -90.02 11.93 19.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.134 . . . . 0.0 110.289 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.521 1.138 . . . . 0.0 109.299 -179.974 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.247 -0.649 . . . . 0.0 109.247 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 4.7 mm-40 -89.94 -1.83 58.05 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.14 . . . . 0.0 110.278 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.97 -20.68 62.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.472 1.107 . . . . 0.0 109.297 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.0 -31.28 66.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 110.327 179.942 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -69.98 -30.97 68.45 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.143 . . . . 0.0 109.305 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 2.8 ttp180 -61.87 -30.97 71.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 110.314 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -80.94 -25.17 37.63 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.108 . . . . 0.0 110.295 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 3.3 mtt180 -90.2 -28.89 18.58 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.472 1.108 . . . . 0.0 110.276 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -65.89 -19.07 65.75 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.517 1.136 . . . . 0.0 110.315 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.05 -27.94 67.36 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.467 1.105 . . . . 0.0 110.278 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.92 -13.8 35.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.254 -179.953 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.2 4.66 22.58 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 0.0 109.336 179.956 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -90.48 -12.17 38.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 109.607 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 60.4 p -90.03 -20.03 23.71 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 0.0 110.012 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -89.94 11.91 19.05 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 0.0 110.309 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.115 . . . . 0.0 109.307 -179.971 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 1.4 mm-40 -88.41 -1.86 58.27 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 110.278 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.66 -20.52 61.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.318 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.22 -31.15 65.59 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 110.304 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.11 -30.98 68.31 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.128 . . . . 0.0 109.285 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 7.8 ttm180 -61.91 -30.97 71.25 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.564 1.165 . . . . 0.0 110.33 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 28.8 tt0 -80.98 -25.18 37.49 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.518 1.136 . . . . 0.0 110.312 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.22 -28.78 18.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.132 . . . . 0.0 110.284 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 3.2 mt-10 -69.19 -26.83 65.03 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 110.322 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.41 -30.19 68.28 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.503 1.127 . . . . 0.0 110.341 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -90.0 -13.79 35.33 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.526 1.141 . . . . 0.0 109.324 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.21 4.69 22.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.456 1.098 . . . . 0.0 109.284 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 12.4 t60 -90.49 -12.19 38.01 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 109.612 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -90.1 -19.97 23.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.539 1.149 . . . . 0.0 109.98 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.97 11.93 19.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.154 . . . . 0.0 110.296 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.469 1.106 . . . . 0.0 109.295 -179.96 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 2.1 tp60 -89.64 -1.91 58.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.465 1.103 . . . . 0.0 110.282 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.6 -20.55 60.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.103 . . . . 0.0 109.338 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.14 -31.2 65.76 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.447 1.092 . . . . 0.0 110.302 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . 0.429 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -70.07 -30.98 68.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.545 1.153 . . . . 0.0 109.314 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.85 -31.04 71.26 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 110.324 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -80.97 -25.13 37.57 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.485 1.116 . . . . 0.0 110.299 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -90.14 -28.9 18.64 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.507 1.13 . . . . 0.0 110.299 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.429 ' N ' ' O ' ' A' ' 27' ' ' ALA . 10.2 mt-10 -90.01 14.34 12.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 110.312 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . 0.486 ' HD2' HD13 ' A' ' 33' ' ' LEU . 0.0 OUTLIER -59.22 -30.5 68.29 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 110.265 -179.939 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . 0.486 HD13 ' HD2' ' A' ' 32' ' ' ARG . 1.3 tp -89.76 -13.92 35.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.538 1.149 . . . . 0.0 109.281 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.23 4.72 22.44 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.523 1.14 . . . . 0.0 109.318 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 10.1 m-70 -90.49 -12.23 37.87 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.471 1.107 . . . . 0.0 109.617 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -90.06 -20.03 23.68 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.554 1.158 . . . . 0.0 110.028 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 6.0 ttt180 -90.02 12.0 18.95 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.47 1.106 . . . . 0.0 110.28 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 109.291 -179.975 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.282 -0.636 . . . . 0.0 109.282 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -89.8 -1.86 58.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 110.292 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.5 -20.45 60.15 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.503 1.127 . . . . 0.0 109.326 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.1 tmt_? -72.28 -31.25 65.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.437 1.086 . . . . 0.0 110.288 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . 0.4 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -70.13 -30.94 68.25 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.505 1.128 . . . . 0.0 109.325 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 1.6 ttt180 -62.01 -30.93 71.29 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.516 1.135 . . . . 0.0 110.305 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -80.94 -25.26 37.57 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 110.317 179.932 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.16 -28.86 18.64 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.524 1.14 . . . . 0.0 110.308 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.4 ' N ' ' O ' ' A' ' 27' ' ' ALA . 4.3 mt-10 -69.51 -20.09 63.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.553 1.158 . . . . 0.0 110.314 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -60.71 -29.84 69.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 110.3 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.45 -13.85 36.67 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 109.259 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.23 4.74 22.35 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.529 1.143 . . . . 0.0 109.334 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 16.8 m80 -90.51 -12.21 37.87 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.138 . . . . 0.0 109.63 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -90.02 -20.04 23.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.115 . . . . 0.0 110.009 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.96 11.84 19.3 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.551 1.157 . . . . 0.0 110.274 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.479 1.112 . . . . 0.0 109.282 -179.962 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -69.03 -6.54 28.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 110.306 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -51.74 -22.19 3.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.31 -179.997 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -70.64 -31.31 68.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 110.304 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . 0.406 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -69.67 -31.16 69.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.557 1.16 . . . . 0.0 109.288 -179.961 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.68 -31.02 71.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.138 . . . . 0.0 110.288 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 2.1 mm-40 -80.9 -25.1 37.8 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.125 . . . . 0.0 110.343 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -90.2 -28.83 18.62 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.458 1.099 . . . . 0.0 110.329 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.406 ' N ' ' O ' ' A' ' 27' ' ' ALA . 0.0 OUTLIER -61.17 -20.47 62.77 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 0.0 110.328 179.931 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.02 -29.57 68.59 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.553 1.158 . . . . 0.0 110.304 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -89.73 -13.83 35.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 0.0 109.278 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.24 4.76 22.28 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.496 1.123 . . . . 0.0 109.28 -179.952 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 1.8 t60 -90.53 -12.21 37.85 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 0.0 109.607 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -89.98 -19.97 23.84 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.136 . . . . 0.0 110.03 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 1.5 ttp180 -89.78 11.89 18.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.116 . . . . 0.0 110.301 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.114 . . . . 0.0 109.313 180.0 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -88.27 -1.75 58.2 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 0.0 110.33 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.72 -20.45 61.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 109.295 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -72.25 -31.2 65.58 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.474 1.109 . . . . 0.0 110.3 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.08 -31.0 68.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.553 1.158 . . . . 0.0 109.316 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 3.3 ttm-85 -61.92 -30.91 71.21 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.533 1.146 . . . . 0.0 110.328 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -80.99 -25.21 37.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.146 . . . . 0.0 110.319 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.18 -28.77 18.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.557 1.16 . . . . 0.0 110.302 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 19.9 tt0 -70.95 -27.77 63.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 110.277 -179.961 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.33 -30.47 68.38 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.12 . . . . 0.0 110.332 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -90.06 -13.89 34.98 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.138 . . . . 0.0 109.299 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.18 4.69 22.39 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 109.33 179.975 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 2.8 m80 -90.51 -12.23 37.84 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.485 1.115 . . . . 0.0 109.593 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -89.97 -19.99 23.83 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 110.035 179.957 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -89.96 11.87 19.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 0.0 110.31 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.48 1.112 . . . . 0.0 109.306 -179.971 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.276 -0.638 . . . . 0.0 109.276 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 26.3 mm-40 -88.96 -1.83 58.29 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.144 . . . . 0.0 110.282 -179.958 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.9 -20.4 61.96 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.509 1.131 . . . . 0.0 109.295 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.27 -31.16 65.52 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 110.269 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.12 -30.96 68.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.45 1.094 . . . . 0.0 109.29 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 5.1 ttt180 -61.92 -30.95 71.24 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.501 1.125 . . . . 0.0 110.316 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -80.94 -25.24 37.58 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 0.0 110.31 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.22 -28.78 18.63 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.533 1.146 . . . . 0.0 110.275 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 2.1 mt-10 -66.86 -19.97 65.83 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.468 1.105 . . . . 0.0 110.302 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.2 ttp85 -59.39 -30.05 68.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 110.33 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -88.61 -13.78 39.12 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.516 1.135 . . . . 0.0 109.289 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.26 4.75 22.42 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 109.285 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -90.51 -12.21 37.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 109.597 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -89.99 -20.03 23.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.444 1.09 . . . . 0.0 109.983 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 1.2 tpt85 -89.64 11.87 18.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.143 . . . . 0.0 110.268 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.475 1.109 . . . . 0.0 109.297 -179.96 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.287 -0.635 . . . . 0.0 109.287 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 2.7 tp-100 -84.2 -1.7 55.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.14 . . . . 0.0 110.321 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.77 -20.59 61.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.303 -179.957 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.04 -31.37 66.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.119 . . . . 0.0 110.298 179.945 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . 0.436 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -69.88 -31.08 68.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.497 1.123 . . . . 0.0 109.33 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.86 -30.98 71.22 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.118 . . . . 0.0 110.295 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -80.96 -25.18 37.54 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.112 . . . . 0.0 110.273 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.21 -28.75 18.66 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.594 1.183 . . . . 0.0 110.263 -179.943 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.436 ' N ' ' O ' ' A' ' 27' ' ' ALA . 13.6 mt-10 -75.88 -27.4 57.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.498 1.124 . . . . 0.0 110.284 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.35 -30.3 68.28 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.113 . . . . 0.0 110.311 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -90.02 -13.81 35.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 1.124 . . . . 0.0 109.309 179.957 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.37 4.81 22.47 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 109.25 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 26.6 t60 -90.5 -12.29 37.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.12 . . . . 0.0 109.57 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -90.04 -19.68 24.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.439 1.087 . . . . 0.0 110.027 179.959 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -88.45 11.87 15.84 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.142 . . . . 0.0 110.346 179.964 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 109.315 179.989 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.275 0 N-CA-C 109.286 -0.635 . . . . 0.0 109.286 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -89.73 -1.87 58.11 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.535 1.147 . . . . 0.0 110.328 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.74 -20.46 61.3 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.48 1.113 . . . . 0.0 109.299 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -72.26 -31.15 65.52 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 110.285 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . 0.44 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -70.11 -30.96 68.29 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 109.332 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.98 -30.9 71.25 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.517 1.135 . . . . 0.0 110.289 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -80.99 -25.17 37.48 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 110.35 179.949 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 4.5 mtt85 -90.23 -28.78 18.62 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.521 1.138 . . . . 0.0 110.282 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.44 ' N ' ' O ' ' A' ' 27' ' ' ALA . 14.9 mt-10 -56.71 -28.11 60.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.474 1.109 . . . . 0.0 110.28 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.3 -30.68 68.51 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 110.267 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -90.0 -13.91 35.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.108 . . . . 0.0 109.292 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.25 4.76 22.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.115 . . . . 0.0 109.299 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 3.4 m80 -90.48 -12.29 37.75 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.592 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -89.99 -20.0 23.79 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 110.053 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.99 11.98 18.95 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.558 1.161 . . . . 0.0 110.29 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.528 1.142 . . . . 0.0 109.269 -179.962 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.353 -0.61 . . . . 0.0 109.353 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 10.7 mm-40 -87.16 -1.89 58.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.453 1.096 . . . . 0.0 110.292 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.68 -20.46 61.01 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.12 . . . . 0.0 109.332 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -72.25 -31.2 65.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 0.0 110.27 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . 0.401 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -70.04 -30.96 68.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 109.322 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.98 -30.95 71.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.132 . . . . 0.0 110.303 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 8.4 mt-10 -80.99 -25.2 37.45 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.588 1.18 . . . . 0.0 110.297 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 6.4 mtt180 -90.19 -28.78 18.66 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.135 . . . . 0.0 110.32 179.955 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.401 ' N ' ' O ' ' A' ' 27' ' ' ALA . 18.3 mt-10 -66.19 -27.41 67.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.464 1.103 . . . . 0.0 110.296 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.9 mtt180 -59.42 -30.34 68.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 110.277 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -90.08 -13.86 34.99 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.474 1.109 . . . . 0.0 109.307 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.18 4.69 22.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.58 1.175 . . . . 0.0 109.34 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 3.5 t-160 -90.49 -12.22 37.93 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 109.586 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 3.1 m -90.07 -19.92 23.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 109.973 -179.968 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 2.8 ttm180 -90.02 11.97 19.06 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.463 1.102 . . . . 0.0 110.285 179.955 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.516 1.135 . . . . 0.0 109.331 179.976 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.284 -0.636 . . . . 0.0 109.284 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -75.09 -1.88 24.96 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.556 1.16 . . . . 0.0 110.296 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.5 -20.36 59.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.117 . . . . 0.0 109.275 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.8 ttm180 -72.38 -31.12 65.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.534 1.146 . . . . 0.0 110.319 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . 0.413 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -70.21 -30.88 68.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.116 . . . . 0.0 109.303 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.0 -31.02 71.35 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 0.0 110.286 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -80.92 -25.21 37.64 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.553 1.158 . . . . 0.0 110.261 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -90.17 -28.87 18.62 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 110.295 -179.966 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.413 ' N ' ' O ' ' A' ' 27' ' ' ALA . 0.3 OUTLIER -58.24 -26.11 62.51 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.441 1.088 . . . . 0.0 110.285 179.988 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.45 -30.02 68.21 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.466 1.104 . . . . 0.0 110.302 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -89.91 -13.8 35.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 109.277 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.27 4.76 22.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.112 . . . . 0.0 109.29 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -90.51 -12.23 37.85 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 109.614 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 37.2 m -89.99 -19.94 23.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 110.037 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.09 11.89 17.23 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 0.0 110.322 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.521 1.138 . . . . 0.0 109.309 -179.989 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 7.7 mm-40 -88.95 -1.74 58.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.567 1.167 . . . . 0.0 110.296 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.9 -20.72 62.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.11 . . . . 0.0 109.279 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.21 -30.88 65.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 0.0 110.355 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.35 -30.88 67.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.528 1.142 . . . . 0.0 109.281 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.04 -30.94 71.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 110.283 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -81.0 -25.17 37.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 0.0 110.322 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 28.4 mtm180 -90.21 -28.86 18.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.112 . . . . 0.0 110.323 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 6.3 mt-10 -59.88 -26.67 66.06 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.505 1.128 . . . . 0.0 110.321 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.2 ttt85 -59.41 -30.24 68.32 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.554 1.159 . . . . 0.0 110.301 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -90.04 -13.82 35.16 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.137 . . . . 0.0 109.274 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.22 4.7 22.47 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.5 1.125 . . . . 0.0 109.319 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 1.0 OUTLIER -90.55 -12.14 38.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 109.604 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 30.3 m -90.05 -20.06 23.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 110.016 179.942 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.97 11.88 19.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 110.29 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.445 1.09 . . . . 0.0 109.281 -179.983 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.288 -0.634 . . . . 0.0 109.288 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 2.6 mm-40 -87.89 -1.9 58.27 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 110.267 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.71 -20.48 61.23 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.291 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -72.23 -31.17 65.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 110.331 179.948 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.11 -30.93 68.26 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.561 1.163 . . . . 0.0 109.308 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.9 -31.0 71.26 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 110.295 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -81.0 -25.18 37.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.106 . . . . 0.0 110.272 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 4.7 mtp85 -90.21 -28.8 18.63 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 110.285 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -61.35 -18.86 60.66 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 110.283 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.58 -27.77 66.56 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.143 . . . . 0.0 110.292 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -89.76 -13.79 36.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 109.319 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.29 4.76 22.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 109.298 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -90.49 -12.26 37.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.105 . . . . 0.0 109.631 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 70.8 m -90.04 -20.0 23.73 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.5 1.125 . . . . 0.0 110.014 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.0 11.98 18.96 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.564 1.165 . . . . 0.0 110.284 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.469 1.106 . . . . 0.0 109.325 179.979 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 30.8 mm100 -90.02 -1.75 58.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 110.298 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.79 -20.58 61.77 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 109.266 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.17 -31.18 65.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 110.309 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . 0.418 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -70.13 -30.94 68.24 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.56 1.162 . . . . 0.0 109.304 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -61.97 -30.93 71.26 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.526 1.141 . . . . 0.0 110.33 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 18.8 mt-10 -80.99 -25.2 37.45 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.514 1.134 . . . . 0.0 110.291 179.97 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.19 -28.82 18.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.102 . . . . 0.0 110.323 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.418 ' N ' ' O ' ' A' ' 27' ' ' ALA . 1.3 tt0 -65.8 -26.49 67.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.146 . . . . 0.0 110.267 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 2.9 tmt_? -59.38 -30.13 68.21 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.477 1.11 . . . . 0.0 110.32 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -89.94 -13.8 35.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.463 1.102 . . . . 0.0 109.302 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.3 4.78 22.39 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.485 1.115 . . . . 0.0 109.321 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 2.1 t-80 -90.52 -12.23 37.81 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.543 1.152 . . . . 0.0 109.613 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 9.6 t -90.07 -19.99 23.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 110.01 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.02 11.95 19.11 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 110.364 179.928 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.538 1.149 . . . . 0.0 109.286 179.96 . . . . . . . . 0 0 . 1 . 021 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 0 0 . 1 . 021 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 24.9 mm-40 -75.53 -1.86 26.28 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 1.12 . . . . 0.0 110.308 179.99 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.75 -20.52 61.47 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 109.31 179.985 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 2.2 ttt180 -72.23 -31.2 65.61 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.436 1.085 . . . . 0.0 110.282 -179.99 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . 0.519 ' HB1' ' OE1' ' A' ' 31' ' ' GLU . . . -70.08 -30.98 68.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.306 179.987 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 20.5 ttm-85 -61.91 -30.94 71.23 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 0.0 110.316 179.976 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 3.4 tt0 -81.03 -25.15 37.39 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.526 1.141 . . . . 0.0 110.32 179.986 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.21 -28.79 18.63 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.475 1.109 . . . . 0.0 110.332 179.943 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.519 ' OE1' ' HB1' ' A' ' 27' ' ' ALA . 0.1 OUTLIER -85.46 9.26 16.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.131 . . . . 0.0 110.289 179.971 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.78 -29.16 68.0 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 0.0 110.293 179.998 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.19 -13.81 37.48 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.432 1.083 . . . . 0.0 109.333 179.981 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.28 4.78 22.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.458 1.099 . . . . 0.0 109.272 -179.992 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 48.9 t-80 -90.56 -12.2 37.8 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 0.0 109.579 179.986 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 1.6 m -90.02 -20.02 23.74 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.545 1.153 . . . . 0.0 109.953 -179.985 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -89.97 11.9 19.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.435 1.084 . . . . 0.0 110.273 -179.978 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 109.298 -179.971 . . . . . . . . 0 0 . 1 . 022 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.34 -0.615 . . . . 0.0 109.34 . . . . . . . . . 0 0 . 1 . 022 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -86.12 -1.89 57.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 110.302 -179.988 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.67 -20.47 61.03 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.14 . . . . 0.0 109.338 -179.994 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -72.23 -31.16 65.58 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.528 1.142 . . . . 0.0 110.274 179.976 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . 0.405 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -70.1 -30.99 68.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 109.33 179.984 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 7.6 ttt180 -61.92 -30.94 71.23 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.572 1.17 . . . . 0.0 110.307 179.984 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -80.93 -25.29 37.55 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.104 . . . . 0.0 110.303 179.989 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.1 -28.81 18.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 0.0 110.349 179.967 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.405 ' N ' ' O ' ' A' ' 27' ' ' ALA . 5.4 tt0 -71.11 -22.76 62.04 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.563 1.165 . . . . 0.0 110.239 -179.949 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 3.8 mtp180 -59.61 -29.82 68.26 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.127 . . . . 0.0 110.295 -179.997 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -89.38 -13.81 36.96 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.526 1.141 . . . . 0.0 109.304 179.986 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.25 4.7 22.57 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.485 1.115 . . . . 0.0 109.299 -179.974 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 2.2 m-70 -90.5 -12.23 37.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.135 . . . . 0.0 109.6 -179.983 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 28.9 t -89.98 -20.18 23.6 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 110.012 179.989 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.92 11.96 18.86 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.127 . . . . 0.0 110.304 179.986 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 109.351 -179.989 . . . . . . . . 0 0 . 1 . 023 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 0 0 . 1 . 023 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 1.3 mp0 -88.9 -1.84 58.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 110.29 -179.977 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.08 -20.53 58.6 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.457 1.098 . . . . 0.0 109.313 179.976 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.16 -31.22 65.75 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.533 1.146 . . . . 0.0 110.262 -179.968 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.12 -30.89 68.2 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.477 1.111 . . . . 0.0 109.314 -179.966 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.01 -30.91 71.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.103 . . . . 0.0 110.305 179.978 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -81.0 -25.18 37.45 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.553 1.158 . . . . 0.0 110.347 179.959 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -90.22 -28.84 18.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.106 . . . . 0.0 110.25 -179.986 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -66.88 -24.58 66.13 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 110.303 -179.985 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.1 ttt85 -59.49 -29.49 67.88 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.492 1.12 . . . . 0.0 110.313 179.965 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -89.85 -13.79 35.72 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.504 1.127 . . . . 0.0 109.331 179.992 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.25 4.79 22.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 109.339 -179.987 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 2.1 t-80 -90.57 -12.2 37.76 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.516 1.135 . . . . 0.0 109.567 -179.973 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 1.4 t -89.99 -20.0 23.8 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.117 . . . . 0.0 110.059 179.974 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 2.9 ttm180 -90.05 12.03 18.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.575 1.172 . . . . 0.0 110.298 179.993 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 109.302 179.975 . . . . . . . . 0 0 . 1 . 024 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 0 0 . 1 . 024 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -82.8 -1.93 53.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.143 . . . . 0.0 110.316 179.956 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.34 -20.59 59.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 109.33 179.981 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.9 ttt180 -72.11 -31.17 65.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 0.0 110.318 -180.0 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . 0.408 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -70.08 -30.95 68.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 109.286 -179.983 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -61.9 -30.99 71.25 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.436 1.085 . . . . 0.0 110.293 179.98 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -80.98 -25.2 37.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 110.285 -179.968 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -90.17 -28.87 18.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 110.262 -179.974 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.408 ' N ' ' O ' ' A' ' 27' ' ' ALA . 17.3 tt0 -70.07 -24.86 63.31 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.539 1.15 . . . . 0.0 110.352 179.978 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -59.63 -30.05 68.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.491 1.119 . . . . 0.0 110.287 179.985 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -89.77 -13.72 36.12 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.553 1.158 . . . . 0.0 109.3 -179.984 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.34 4.81 22.41 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 109.278 -179.969 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 47.0 t60 -90.5 -12.27 37.75 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 109.601 179.964 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -90.0 -20.07 23.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 110.006 -179.957 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -90.01 11.94 19.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 0.0 110.296 -179.98 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.293 -179.98 . . . . . . . . 0 0 . 1 . 025 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.258 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 0 0 . 1 . 025 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 5.9 mp0 -81.3 -1.66 46.05 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.52 1.138 . . . . 0.0 110.255 -179.989 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.08 -20.42 62.58 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.549 1.155 . . . . 0.0 109.306 179.992 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 14.2 ttt180 -72.26 -31.22 65.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.118 . . . . 0.0 110.291 179.989 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.12 -30.92 68.23 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.469 1.106 . . . . 0.0 109.308 -179.976 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.03 -30.91 71.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.568 1.168 . . . . 0.0 110.242 -179.968 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -81.02 -25.19 37.38 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.535 1.147 . . . . 0.0 110.288 -179.969 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.18 -28.91 18.59 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.134 . . . . 0.0 110.27 179.994 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 -63.23 -26.68 68.9 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.472 1.107 . . . . 0.0 110.272 -179.951 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.42 -30.14 68.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 110.271 -179.974 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -90.02 -13.76 35.35 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.547 1.155 . . . . 0.0 109.303 -179.993 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.29 4.71 22.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.123 . . . . 0.0 109.249 -179.955 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 1.6 m80 -90.48 -12.28 37.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 109.585 -179.963 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 15.4 t -90.01 -19.93 23.85 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.501 1.126 . . . . 0.0 110.015 -179.988 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.97 11.97 18.94 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.498 1.124 . . . . 0.0 110.289 179.995 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.566 1.166 . . . . 0.0 109.29 179.988 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 CA-C-O 120.52 0.2 . . . . 0.0 110.995 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . 0.514 ' O ' HG23 ' A' ' 3' ' ' VAL . 2.3 pt-20 -55.86 140.14 43.47 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.499 1.124 . . . . 0.0 110.277 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . 0.514 HG23 ' O ' ' A' ' 2' ' ' GLU . 76.4 t -157.38 165.98 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 109.318 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . 0.501 ' N ' HG12 ' A' ' 3' ' ' VAL . . . -87.4 142.46 27.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.546 1.154 . . . . 0.0 109.237 -179.952 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 1.3 mmt -75.78 124.04 26.63 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.467 1.105 . . . . 0.0 110.996 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.3 t -93.71 157.6 2.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.127 . . . . 0.0 109.311 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 11.7 m -154.06 112.0 3.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.54 1.15 . . . . 0.0 110.029 179.949 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -71.9 104.18 3.41 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.471 1.107 . . . . 0.0 109.282 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 10.3 tt0 -161.73 157.72 24.76 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.566 1.166 . . . . 0.0 110.266 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 20.4 p -157.14 114.36 3.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 0.0 110.024 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 67.24 172.85 0.26 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 110.029 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -38.47 -63.14 1.02 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.513 1.133 . . . . 0.0 110.989 -179.937 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 37.0 t -176.92 70.83 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 N-CA-C 108.309 -0.997 . . . . 0.0 108.309 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -110.72 24.35 13.06 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.473 1.108 . . . . 0.0 109.328 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 174.51 99.84 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.521 1.138 . . . . 0.0 110.018 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' HIS . . . . . 0.408 ' O ' ' N ' ' A' ' 18' ' ' PRO . 0.2 OUTLIER -125.26 36.27 4.61 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.55 1.156 . . . . 0.0 109.593 -179.973 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . 0.407 ' C ' ' O ' ' A' ' 16' ' ' HIS . 0.2 OUTLIER -36.87 97.8 0.14 Allowed Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.558 1.161 . . . . 0.0 111.018 -179.983 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' PRO . . . . . 0.408 ' N ' ' O ' ' A' ' 16' ' ' HIS . 18.1 Cg_endo -75.04 85.93 1.48 Allowed 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.475 1.777 . . . . 0.0 110.988 -179.955 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' TYR . . . . . 0.563 ' CZ ' ' HB1' ' A' ' 22' ' ' ALA . 0.3 OUTLIER -84.8 95.56 9.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.433 1.083 . . . . 0.0 111.019 -179.974 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -88.6 -107.11 1.04 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.532 1.145 . . . . 0.0 111.01 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' TYR . . . . . 0.418 ' O ' ' CB ' ' A' ' 24' ' ' GLN . 11.4 p90 -57.8 -15.82 9.5 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.452 0.736 . . . . 0.0 111.0 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.563 ' HB1' ' CZ ' ' A' ' 19' ' ' TYR . . . -55.74 -33.54 64.37 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.49 1.118 . . . . 0.0 109.337 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -89.6 14.84 10.61 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.471 1.107 . . . . 0.0 109.296 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . 0.418 ' CB ' ' O ' ' A' ' 21' ' ' TYR . 0.0 OUTLIER -89.98 -1.84 58.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 110.331 179.98 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.76 -20.44 61.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 0.0 109.27 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 4.6 ttt180 -72.25 -31.17 65.56 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 110.259 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.13 -30.95 68.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.525 1.141 . . . . 0.0 109.26 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 18.4 ttt180 -61.92 -30.95 71.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 110.324 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 12.2 mt-10 -80.98 -25.2 37.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 0.0 110.301 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -90.15 -28.83 18.67 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 110.363 179.943 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 3.3 mt-10 -58.59 -23.93 59.74 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.471 1.107 . . . . 0.0 110.33 179.943 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.14 -29.9 68.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 110.304 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.81 -13.81 35.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 109.288 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.27 4.78 22.29 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -90.53 -12.22 37.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.485 1.115 . . . . 0.0 109.581 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 41.0 t -90.03 -19.99 23.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.129 . . . . 0.0 110.015 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.98 11.93 19.09 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.525 1.14 . . . . 0.0 110.308 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -56.54 -61.82 2.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 109.275 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -85.7 69.23 10.59 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 109.284 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -88.13 -66.88 0.87 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.456 1.097 . . . . 0.0 109.271 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . 44.64 56.32 5.23 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 0.0 109.289 -179.954 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.454 ' O ' ' N ' ' A' ' 45' ' ' ALA . . . -116.01 -65.21 1.21 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.513 1.133 . . . . 0.0 109.342 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -48.25 -23.79 0.99 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 109.306 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . 0.406 ' N ' ' C ' ' A' ' 42' ' ' ALA . 0.9 OUTLIER -95.68 -31.23 4.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.528 1.142 . . . . 0.0 109.263 -179.964 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . 0.454 ' N ' ' O ' ' A' ' 42' ' ' ALA . . . -41.8 -59.68 1.61 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.553 1.158 . . . . 0.0 109.284 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -58.29 -58.0 10.4 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.456 1.097 . . . . 0.0 109.31 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -61.49 -176.54 0.08 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.516 1.135 . . . . 0.0 109.316 179.946 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 6.7 m 61.94 95.23 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 0.0 110.436 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -49.45 173.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.298 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 0.495 ' O ' HG12 ' A' ' 51' ' ' VAL . . . -84.82 50.02 1.84 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 109.297 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' VAL . . . . . 0.495 HG12 ' O ' ' A' ' 50' ' ' ALA . 10.9 p 46.22 52.15 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.487 1.117 . . . . 0.0 109.3 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 1.7 tt0 -122.52 144.74 48.89 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.524 1.14 . . . . 0.0 110.323 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -179.43 86.08 0.07 OUTLIER Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.488 1.118 . . . . 0.0 111.001 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -157.59 116.84 3.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.526 0.78 . . . . 0.0 110.389 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -132.45 178.06 18.32 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.471 1.107 . . . . 0.0 111.006 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 150.47 77.82 0.02 OUTLIER Glycine 0 CA--C 1.53 1.018 0 N-CA-C 110.981 -0.848 . . . . 0.0 110.981 179.944 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 81.9 p -66.68 147.02 53.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.564 0.802 . . . . 0.0 110.009 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . 150.66 160.39 9.33 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.453 1.095 . . . . 0.0 111.018 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -124.02 -60.19 0.19 Allowed Glycine 0 CA--C 1.53 1.019 0 N-CA-C 111.0 -0.84 . . . . 0.0 111.0 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 114.27 85.68 1.36 Allowed Glycine 0 CA--C 1.53 0.979 0 N-CA-C 111.017 -0.833 . . . . 0.0 111.017 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 128.67 11.71 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.488 1.783 . . . . 0.0 111.018 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 62' ' ' HIS . . . . . 0.402 ' O ' ' C ' ' A' ' 63' ' ' HIS . 44.8 p-80 -100.58 120.81 40.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.118 . . . . 0.0 109.609 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 63' ' ' HIS . . . . . 0.402 ' C ' ' O ' ' A' ' 62' ' ' HIS . 0.5 OUTLIER -39.86 134.76 1.38 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 109.607 -179.98 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 43.2 t-80 -136.3 141.16 43.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.108 . . . . 0.0 109.607 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 1.4 m170 62.23 99.33 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.118 . . . . 0.0 109.566 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 7.0 pm0 -79.71 168.12 19.75 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 0.0 110.304 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 67' ' ' THR . . . . . 0.497 HG22 ' N ' ' A' ' 68' ' ' ARG . 40.9 m -57.53 170.85 0.5 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.478 1.111 . . . . 0.0 110.426 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . 0.497 ' N ' HG22 ' A' ' 67' ' ' THR . 1.9 mtm105 -62.66 141.27 58.6 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.521 1.138 . . . . 0.0 110.276 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . -59.74 -61.95 6.66 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.492 1.12 . . . . 0.0 111.029 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . 64.09 167.39 0.16 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.518 0.776 . . . . 0.0 109.342 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 6.4 t80 41.15 92.64 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.485 1.115 . . . . 0.0 110.979 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -108.07 124.03 49.59 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.473 1.108 . . . . 0.0 110.02 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 80.6 p -93.13 127.78 38.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.156 . . . . 0.0 109.973 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 1.9 t60 -175.87 66.75 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.497 1.123 . . . . 0.0 109.592 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 22.3 t70 . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.45 1.094 . . . . 0.0 109.24 -179.963 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.302 0 CA-C-O 120.539 0.209 . . . . 0.0 111.037 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -114.2 163.24 15.5 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.448 1.092 . . . . 0.0 110.261 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . 0.716 HG22 ' H ' ' A' ' 4' ' ' ALA . 3.8 p -91.58 -178.07 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.535 1.147 . . . . 0.0 109.315 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . 0.716 ' H ' HG22 ' A' ' 3' ' ' VAL . . . -63.38 154.58 31.52 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.519 1.137 . . . . 0.0 109.3 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 2.6 tpt -51.63 129.94 27.05 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 0.0 110.996 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.4 t -92.99 160.34 2.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.121 . . . . 0.0 109.305 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -68.89 105.27 2.31 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.49 1.119 . . . . 0.0 110.009 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.412 ' O ' ' O ' ' A' ' 9' ' ' GLU . . . -61.69 95.65 0.06 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.532 1.145 . . . . 0.0 109.315 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . 0.489 ' CG ' ' N ' ' A' ' 10' ' ' SER . 21.1 tt0 57.13 159.68 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.554 1.159 . . . . 0.0 110.329 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . 0.489 ' N ' ' CG ' ' A' ' 9' ' ' GLU . 6.8 t -135.59 130.1 33.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.12 . . . . 0.0 109.992 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 17.6 m -153.77 154.61 34.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.55 1.156 . . . . 0.0 109.987 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 120.4 116.71 2.54 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.529 1.143 . . . . 0.0 111.024 -179.955 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -156.42 67.98 0.59 Allowed 'General case' 0 C--N 1.325 -0.494 0 N-CA-C 108.328 -0.99 . . . . 0.0 108.328 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.7 m-20 -92.78 24.33 3.67 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.1 . . . . 0.0 109.313 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 47.3 m 47.47 87.7 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.551 1.157 . . . . 0.0 110.0 -179.965 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 2.9 t60 -167.33 84.48 0.23 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.533 1.146 . . . . 0.0 109.586 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . 0.49 ' N ' ' CD ' ' A' ' 18' ' ' PRO . 0.2 OUTLIER -69.92 -51.28 15.22 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.542 1.151 . . . . 0.0 110.994 179.988 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' PRO . . . . . 0.49 ' CD ' ' N ' ' A' ' 17' ' ' MET . 18.2 Cg_endo -75.04 86.45 1.42 Allowed 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.545 1.813 . . . . 0.0 110.995 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 2.3 t80 -87.62 65.0 8.34 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 110.995 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -71.8 -3.37 55.03 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.487 1.117 . . . . 0.0 111.02 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 25.9 t80 -63.19 -22.55 66.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 0.781 . . . . 0.0 111.025 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -90.83 33.44 0.93 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.13 . . . . 0.0 109.244 -179.952 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -90.08 -6.65 55.24 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.474 1.109 . . . . 0.0 109.289 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 14.3 mm-40 -82.54 -1.9 51.98 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.13 . . . . 0.0 110.311 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.25 -20.51 62.92 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.141 . . . . 0.0 109.281 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -72.16 -31.22 65.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.0 110.329 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.11 -30.95 68.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 109.285 -179.972 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.97 -30.91 71.25 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 110.329 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -81.03 -25.18 37.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 110.289 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 3.7 mtp180 -90.2 -28.79 18.64 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 110.333 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 2.6 mm-40 -66.89 -23.84 66.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.111 . . . . 0.0 110.287 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -59.79 -30.04 68.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 110.319 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -89.57 -13.86 36.33 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 0.0 109.312 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.26 4.78 22.26 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.456 1.098 . . . . 0.0 109.287 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 3.7 m-70 -90.56 -12.2 37.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.456 1.098 . . . . 0.0 109.596 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 24.9 p -90.07 -20.03 23.66 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 109.979 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.97 11.94 19.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 0.0 110.299 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -89.81 -60.2 2.0 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.459 1.099 . . . . 0.0 109.316 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -89.89 153.41 20.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.539 1.149 . . . . 0.0 109.304 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -88.67 -60.31 1.99 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 109.31 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . 63.5 61.65 1.01 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 109.26 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.442 ' O ' ' N ' ' A' ' 45' ' ' ALA . . . -118.17 -68.12 0.94 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.476 1.11 . . . . 0.0 109.29 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -48.44 -23.66 1.02 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 0.0 109.295 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . 0.41 ' N ' ' C ' ' A' ' 42' ' ' ALA . 0.9 OUTLIER -95.37 -31.11 4.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.146 . . . . 0.0 109.317 -179.984 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . 0.442 ' N ' ' O ' ' A' ' 42' ' ' ALA . . . -42.19 -58.55 2.1 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.134 . . . . 0.0 109.298 179.939 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -56.9 -60.82 3.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.319 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -59.03 -178.19 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.128 . . . . 0.0 109.299 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 3.0 m 62.23 84.48 0.14 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.569 1.168 . . . . 0.0 110.461 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -49.35 176.52 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.29 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 0.496 ' O ' ' CG1' ' A' ' 51' ' ' VAL . . . -84.85 50.04 1.84 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.507 1.129 . . . . 0.0 109.302 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 51' ' ' VAL . . . . . 0.496 ' CG1' ' O ' ' A' ' 50' ' ' ALA . 10.8 p 46.21 52.2 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 109.296 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 52' ' ' GLU . . . . . 0.402 ' HG2' ' N ' ' A' ' 53' ' ' GLY . 39.5 tt0 -108.9 155.73 20.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.455 1.097 . . . . 0.0 110.283 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . 0.402 ' N ' ' HG2' ' A' ' 52' ' ' GLU . . . -59.66 -79.26 0.11 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.533 1.145 . . . . 0.0 111.007 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 23.7 m 41.97 91.04 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 0.762 . . . . 0.0 110.418 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -55.11 165.62 3.24 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.476 1.11 . . . . 0.0 111.007 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -76.11 123.12 6.78 Favored Glycine 0 CA--C 1.53 0.992 0 N-CA-C 111.017 -0.833 . . . . 0.0 111.017 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 49.7 m -142.8 166.51 24.45 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.462 0.742 . . . . 0.0 110.01 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . -94.48 -127.65 5.01 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.512 1.132 . . . . 0.0 111.046 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 60.26 172.11 0.69 Allowed Glycine 0 CA--C 1.53 1.031 0 N-CA-C 110.996 -0.841 . . . . 0.0 110.996 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 168.44 -81.05 0.1 OUTLIER Glycine 0 CA--C 1.53 1.008 0 N-CA-C 110.984 -0.847 . . . . 0.0 110.984 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 171.08 19.02 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.48 1.779 . . . . 0.0 111.002 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 62' ' ' HIS . . . . . 0.402 ' O ' ' C ' ' A' ' 63' ' ' HIS . 11.7 m-70 -117.93 174.61 6.1 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.475 1.109 . . . . 0.0 109.588 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 63' ' ' HIS . . . . . 0.402 ' C ' ' O ' ' A' ' 62' ' ' HIS . 2.7 t-80 -39.78 -62.52 0.69 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.492 1.12 . . . . 0.0 109.591 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER 60.57 172.89 0.1 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.123 . . . . 0.0 109.65 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER 63.13 146.52 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 109.593 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . 0.403 ' C ' ' OG1' ' A' ' 67' ' ' THR . 8.5 tt0 -64.33 174.18 1.75 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.452 1.095 . . . . 0.0 110.31 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 67' ' ' THR . . . . . 0.403 ' OG1' ' C ' ' A' ' 66' ' ' GLN . 14.0 m -157.33 170.39 22.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.568 1.168 . . . . 0.0 110.392 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -56.17 139.61 46.97 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.457 1.098 . . . . 0.0 110.3 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . -155.83 83.95 0.15 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.535 1.147 . . . . 0.0 110.987 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -90.58 117.6 29.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.465 0.744 . . . . 0.0 109.317 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 3.5 t80 -69.48 130.19 41.79 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.433 1.083 . . . . 0.0 110.998 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 26.9 t -86.19 116.54 24.45 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.521 1.138 . . . . 0.0 109.997 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 1.2 m -139.61 81.69 1.84 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 110.004 179.945 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 40.4 p-80 -90.28 148.91 22.59 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.128 . . . . 0.0 109.587 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 2.6 p-10 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.462 1.101 . . . . 0.0 109.291 -179.97 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.342 0 CA-C-O 120.474 0.178 . . . . 0.0 111.035 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 1.2 tp10 -139.73 109.37 6.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 110.295 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 20.0 t -92.61 158.48 2.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.113 . . . . 0.0 109.309 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -59.58 111.05 1.27 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.534 1.146 . . . . 0.0 109.259 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER 59.63 100.75 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 111.007 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.4 t -117.71 158.2 18.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.115 . . . . 0.0 109.31 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -143.64 86.83 1.9 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.46 1.1 . . . . 0.0 109.99 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -72.83 77.49 1.14 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.488 1.118 . . . . 0.0 109.291 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -39.15 151.29 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.463 1.102 . . . . 0.0 110.283 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -161.97 138.19 7.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.115 . . . . 0.0 109.968 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 18.0 m -155.89 145.54 21.1 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.133 . . . . 0.0 110.002 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 103.49 149.86 21.2 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.504 1.127 . . . . 0.0 110.993 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 49.1 t 63.97 69.46 0.54 Allowed 'General case' 0 C--N 1.325 -0.479 0 N-CA-C 108.311 -0.996 . . . . 0.0 108.311 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.7 m-20 -92.95 24.36 3.73 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.462 1.101 . . . . 0.0 109.3 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 61.42 78.23 0.3 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.536 1.147 . . . . 0.0 110.002 179.955 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 3.1 t-160 -173.47 61.43 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.529 1.143 . . . . 0.0 109.609 -179.957 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 31.4 mtt -84.79 156.25 61.36 Favored Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.526 1.141 . . . . 0.0 110.945 -179.926 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 116.17 4.51 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.478 1.778 . . . . 0.0 111.038 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 97.1 m-85 -40.96 102.83 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.478 1.111 . . . . 0.0 111.018 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -158.71 -106.31 0.22 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.486 1.116 . . . . 0.0 111.026 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -38.22 -33.81 0.1 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.491 0.759 . . . . 0.0 110.994 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -62.17 -59.92 4.35 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.49 1.118 . . . . 0.0 109.293 -179.947 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -75.72 -5.34 45.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.529 1.143 . . . . 0.0 109.275 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -87.98 -1.65 58.12 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.472 1.108 . . . . 0.0 110.293 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.54 -19.76 62.49 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.099 . . . . 0.0 109.348 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . 0.433 ' O ' ' CG ' ' A' ' 29' ' ' GLU . 0.0 OUTLIER -74.38 -28.0 60.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.536 1.148 . . . . 0.0 110.331 179.939 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -74.14 -28.61 61.41 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.46 1.1 . . . . 0.0 109.275 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.79 -33.3 75.35 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.554 1.158 . . . . 0.0 110.335 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . 0.433 ' CG ' ' O ' ' A' ' 26' ' ' ARG . 0.8 OUTLIER -80.99 -23.66 38.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 110.261 179.995 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . 0.404 ' N ' ' HG3' ' A' ' 29' ' ' GLU . 2.0 mmt85 -90.48 -28.8 18.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 110.288 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.5 mm-40 -65.32 -27.8 68.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 110.268 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 2.0 tpt85 -59.27 -30.54 68.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 110.318 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -89.97 -13.89 35.2 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.461 1.101 . . . . 0.0 109.337 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.24 4.8 22.14 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.466 1.104 . . . . 0.0 109.336 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -90.61 -12.15 37.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.553 1.158 . . . . 0.0 109.578 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -90.08 -20.06 23.62 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.463 1.102 . . . . 0.0 109.992 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -89.96 11.95 18.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 110.341 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -64.78 -59.33 4.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.518 1.136 . . . . 0.0 109.275 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -55.22 147.46 16.51 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.452 1.095 . . . . 0.0 109.3 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . 0.677 ' O ' ' HB3' ' A' ' 41' ' ' ALA . . . -42.81 -59.49 1.94 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.46 1.1 . . . . 0.0 109.325 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . 0.677 ' HB3' ' O ' ' A' ' 40' ' ' ALA . . . 83.1 39.36 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 0.0 109.32 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.449 ' O ' ' N ' ' A' ' 45' ' ' ALA . . . -108.91 -55.36 2.41 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.53 1.144 . . . . 0.0 109.313 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -48.84 -23.37 1.06 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.425 1.078 . . . . 0.0 109.291 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . 0.624 HG22 ' O ' ' A' ' 48' ' ' THR . 0.9 OUTLIER -94.82 -31.08 4.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.526 1.141 . . . . 0.0 109.322 179.965 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . 0.449 ' N ' ' O ' ' A' ' 42' ' ' ALA . . . -40.46 -38.37 0.83 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 0.0 109.299 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -89.99 -76.08 0.43 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.472 1.108 . . . . 0.0 109.3 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.422 ' O ' ' C ' ' A' ' 48' ' ' THR . . . -77.8 111.34 13.52 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.437 1.086 . . . . 0.0 109.285 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . 0.624 ' O ' HG22 ' A' ' 44' ' ' VAL . 11.9 p -36.54 -85.43 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.123 . . . . 0.0 110.368 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -44.34 140.67 2.15 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.499 1.124 . . . . 0.0 109.289 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 0.518 ' HA ' HG23 ' A' ' 44' ' ' VAL . . . -84.87 50.07 1.85 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.52 1.138 . . . . 0.0 109.266 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 51' ' ' VAL . . . . . 0.739 HG13 ' O ' ' A' ' 51' ' ' VAL . 3.5 p -127.68 52.27 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.535 1.147 . . . . 0.0 109.288 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 25.4 tt0 -43.31 145.31 0.58 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.514 1.134 . . . . 0.0 110.287 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -69.48 -86.66 0.11 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.496 1.123 . . . . 0.0 111.03 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 4.2 m 39.57 89.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.569 0.805 . . . . 0.0 110.441 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -64.4 -145.52 0.03 OUTLIER Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.493 1.121 . . . . 0.0 111.017 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -49.55 155.59 2.07 Favored Glycine 0 CA--C 1.53 1.021 0 N-CA-C 110.992 -0.843 . . . . 0.0 110.992 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 1.2 m -111.62 169.52 8.76 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.548 0.793 . . . . 0.0 110.032 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . -88.46 -167.48 43.28 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.538 1.149 . . . . 0.0 111.028 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -141.18 -178.27 17.28 Favored Glycine 0 CA--C 1.53 0.998 0 N-CA-C 110.963 -0.855 . . . . 0.0 110.963 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -127.12 75.18 0.42 Allowed Glycine 0 CA--C 1.53 0.986 0 N-CA-C 111.054 -0.819 . . . . 0.0 111.054 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 169.37 22.78 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.512 1.796 . . . . 0.0 111.011 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 62' ' ' HIS . . . . . 0.403 ' O ' ' C ' ' A' ' 63' ' ' HIS . 0.3 OUTLIER -132.06 164.28 26.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.129 . . . . 0.0 109.561 -179.989 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 63' ' ' HIS . . . . . 0.403 ' C ' ' O ' ' A' ' 62' ' ' HIS . 0.0 OUTLIER -39.82 149.29 0.06 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.466 1.104 . . . . 0.0 109.606 -179.989 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 2.0 t60 -110.9 64.19 0.61 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.536 1.147 . . . . 0.0 109.583 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER 65.32 133.8 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.582 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 3.8 pm0 -85.59 179.51 7.1 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.46 1.1 . . . . 0.0 110.295 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 67' ' ' THR . . . . . 0.746 HG23 ' N ' ' A' ' 68' ' ' ARG . 1.2 t -173.57 -161.16 0.13 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 110.413 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . 0.746 ' N ' HG23 ' A' ' 67' ' ' THR . 0.0 OUTLIER -58.8 166.17 2.02 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.469 1.105 . . . . 0.0 110.321 179.994 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . 119.86 100.2 1.83 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.512 1.133 . . . . 0.0 110.971 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -173.74 107.16 0.13 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 0.759 . . . . 0.0 109.304 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 30.8 t80 -152.99 110.86 3.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 111.002 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 8.1 t 63.44 142.79 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.542 1.151 . . . . 0.0 110.006 -179.97 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 83.2 p -165.17 143.0 6.11 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.492 1.12 . . . . 0.0 110.025 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 66.0 t60 66.2 107.26 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.11 . . . . 0.0 109.604 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 17.6 m-20 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.125 . . . . 0.0 109.266 179.969 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.316 0 CA-C-O 120.508 0.195 . . . . 0.0 111.023 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 2.0 tm-20 -102.21 78.85 1.8 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 110.307 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . 0.454 HG12 ' N ' ' A' ' 4' ' ' ALA . 58.5 t -131.33 162.94 38.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.456 1.098 . . . . 0.0 109.315 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . 0.454 ' N ' HG12 ' A' ' 3' ' ' VAL . . . -87.84 132.3 34.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.111 . . . . 0.0 109.303 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -48.65 143.46 5.11 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.525 1.14 . . . . 0.0 111.027 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.2 t -95.19 157.07 3.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.54 1.15 . . . . 0.0 109.29 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 88.9 p 179.49 166.41 1.09 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.528 1.143 . . . . 0.0 109.997 -179.961 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.415 ' O ' ' O ' ' A' ' 9' ' ' GLU . . . -82.73 64.68 7.48 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.471 1.107 . . . . 0.0 109.316 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . 0.42 ' HG3' ' N ' ' A' ' 10' ' ' SER . 10.3 tp10 58.6 153.08 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.102 . . . . 0.0 110.259 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . 0.42 ' N ' ' HG3' ' A' ' 9' ' ' GLU . 10.9 p 56.35 169.4 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.518 1.136 . . . . 0.0 110.044 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 88.3 p -102.87 80.47 1.88 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.427 1.079 . . . . 0.0 109.974 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 69.82 -89.96 0.31 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.508 1.13 . . . . 0.0 110.994 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 26.7 p 178.7 57.25 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 N-CA-C 108.267 -1.012 . . . . 0.0 108.267 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -101.17 24.36 9.57 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.516 1.135 . . . . 0.0 109.303 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 64.1 p 177.64 86.38 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.492 1.12 . . . . 0.0 110.016 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 12.4 t-80 -171.29 55.41 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.479 1.112 . . . . 0.0 109.643 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . 0.478 ' N ' ' CD ' ' A' ' 18' ' ' PRO . 1.5 ttt -74.46 -51.7 4.18 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 111.035 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' PRO . . . . . 0.478 ' CD ' ' N ' ' A' ' 17' ' ' MET . 18.3 Cg_endo -75.01 170.3 20.73 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.459 1.768 . . . . 0.0 111.001 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 20.0 m-85 -56.72 159.51 3.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 0.0 111.03 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -158.74 -106.23 0.22 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.491 1.12 . . . . 0.0 110.987 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 87.8 m-85 -84.39 45.73 1.15 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 0.766 . . . . 0.0 111.008 -179.963 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -89.06 -71.28 0.61 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 0.0 109.318 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -89.98 15.98 9.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 109.314 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 1.5 tp-100 -83.97 -1.9 55.55 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.108 . . . . 0.0 110.28 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.65 -20.5 61.0 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.128 . . . . 0.0 109.31 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.25 -31.16 65.55 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 0.0 110.285 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.13 -30.98 68.3 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 109.241 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 4.2 ttt180 -61.92 -31.0 71.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.551 1.157 . . . . 0.0 110.29 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 14.2 mt-10 -80.98 -25.2 37.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 110.292 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 2.9 mtt-85 -90.19 -28.79 18.65 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 110.263 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.5 mt-10 -57.49 -26.76 61.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 110.294 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 2.0 tpt180 -59.41 -30.15 68.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.14 . . . . 0.0 110.353 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -90.0 -13.86 35.17 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.112 . . . . 0.0 109.316 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.21 4.72 22.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.296 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.9 OUTLIER -90.47 -12.22 37.99 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 0.0 109.602 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 53.8 m -90.0 -20.08 23.69 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.545 1.153 . . . . 0.0 109.983 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.96 11.93 19.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 0.0 110.324 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -64.05 -61.08 2.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 1.12 . . . . 0.0 109.282 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -81.55 67.14 7.39 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 109.358 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . 0.446 ' O ' ' HB3' ' A' ' 41' ' ' ALA . . . -87.65 -61.92 1.61 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.499 1.125 . . . . 0.0 109.307 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . 0.795 ' O ' ' HB2' ' A' ' 45' ' ' ALA . . . 69.2 59.78 0.33 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 109.309 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.451 ' O ' ' N ' ' A' ' 45' ' ' ALA . . . -103.19 -77.42 0.56 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.147 . . . . 0.0 109.243 -179.955 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -50.06 -22.48 1.64 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.531 1.144 . . . . 0.0 109.326 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -92.23 -30.99 4.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.473 1.108 . . . . 0.0 109.303 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . 0.795 ' HB2' ' O ' ' A' ' 41' ' ' ALA . . . -46.96 -61.95 1.63 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.331 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -56.27 -56.95 14.71 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.553 1.158 . . . . 0.0 109.264 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -61.47 -170.98 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.463 1.102 . . . . 0.0 109.288 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 16.5 m 61.31 82.95 0.16 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 110.401 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -47.99 135.3 12.79 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 109.277 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 0.419 ' C ' HG23 ' A' ' 51' ' ' VAL . . . -84.81 50.03 1.84 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.546 1.154 . . . . 0.0 109.293 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 51' ' ' VAL . . . . . 0.419 HG23 ' C ' ' A' ' 50' ' ' ALA . 61.1 t -151.8 64.08 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.535 1.147 . . . . 0.0 109.299 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 2.5 tt0 -54.43 168.47 0.25 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.493 1.121 . . . . 0.0 110.281 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -156.72 76.9 0.2 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.516 1.135 . . . . 0.0 111.0 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 14.5 p -95.74 177.14 5.88 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 0.761 . . . . 0.0 110.377 -179.949 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -129.6 120.52 3.18 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.512 1.133 . . . . 0.0 111.012 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -117.9 -162.34 12.35 Favored Glycine 0 CA--C 1.53 1.025 0 N-CA-C 110.978 -0.849 . . . . 0.0 110.978 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -55.11 151.24 9.47 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 0.768 . . . . 0.0 109.982 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . -130.71 -163.52 11.02 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.506 1.129 . . . . 0.0 111.014 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -64.49 163.23 36.04 Favored Glycine 0 CA--C 1.529 0.953 0 N-CA-C 111.036 -0.826 . . . . 0.0 111.036 179.928 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -126.37 -150.53 7.62 Favored Glycine 0 CA--C 1.53 0.991 0 N-CA-C 111.004 -0.838 . . . . 0.0 111.004 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 177.92 7.95 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.488 1.783 . . . . 0.0 111.017 179.956 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 62' ' ' HIS . . . . . 0.401 ' O ' ' C ' ' A' ' 63' ' ' HIS . 0.8 OUTLIER -132.24 138.94 48.11 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 109.617 179.991 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 63' ' ' HIS . . . . . 0.401 ' C ' ' O ' ' A' ' 62' ' ' HIS . 0.0 OUTLIER -39.83 151.73 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.444 1.09 . . . . 0.0 109.563 -179.975 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . 0.572 ' O ' ' CD2' ' A' ' 65' ' ' HIS . 19.1 t-160 -163.54 128.4 2.95 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.14 . . . . 0.0 109.599 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . 0.572 ' CD2' ' O ' ' A' ' 64' ' ' HIS . 3.8 m-70 161.36 165.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 0.0 109.611 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 7.3 tt0 -147.35 174.44 11.66 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.104 . . . . 0.0 110.28 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 3.7 m -57.46 161.76 3.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 110.409 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -60.43 168.81 1.94 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 0.0 110.272 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . -57.91 -96.0 0.01 OUTLIER Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.515 1.134 . . . . 0.0 111.003 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -142.17 145.35 34.08 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.421 0.718 . . . . 0.0 109.288 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -127.2 105.51 8.61 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 0.0 110.973 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -159.17 151.38 21.15 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.48 1.112 . . . . 0.0 109.957 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER 63.92 142.91 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.462 1.102 . . . . 0.0 109.995 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 2.6 t-160 64.31 130.2 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.558 1.161 . . . . 0.0 109.593 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 25.8 t0 . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.467 1.104 . . . . 0.0 109.309 -179.993 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . 0.44 ' O ' ' N ' ' A' ' 3' ' ' VAL . 1.3 mpp? . . . . . 0 N--CA 1.453 -0.292 0 CA-C-O 120.521 0.2 . . . . 0.0 110.993 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . 0.734 ' O ' HG12 ' A' ' 3' ' ' VAL . 0.1 OUTLIER -68.22 65.95 0.11 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 110.31 -179.991 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . 0.734 HG12 ' O ' ' A' ' 2' ' ' GLU . 6.2 p 50.47 179.55 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 0.0 109.265 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . 0.734 ' H ' HG22 ' A' ' 3' ' ' VAL . . . -62.98 160.08 15.68 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.546 1.154 . . . . 0.0 109.303 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -58.05 163.67 2.69 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 111.009 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.4 t -86.26 158.44 3.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 0.0 109.335 179.959 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 11.8 m -61.41 136.77 58.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.53 1.144 . . . . 0.0 109.969 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -81.33 97.49 7.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 109.334 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -59.61 163.5 4.2 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.479 1.112 . . . . 0.0 110.255 -179.925 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 88.3 p -96.94 113.82 25.38 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.546 1.154 . . . . 0.0 110.009 -180.0 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 67.05 153.52 0.08 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 0.0 109.953 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 108.18 113.44 3.69 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.499 1.125 . . . . 0.0 110.992 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 1.2 m 46.52 53.9 9.31 Favored 'General case' 0 C--N 1.325 -0.464 0 N-CA-C 108.318 -0.993 . . . . 0.0 108.318 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -104.61 24.41 11.77 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.538 1.148 . . . . 0.0 109.311 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 21.0 m -125.94 66.68 1.19 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 110.0 179.96 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 9.9 t-160 51.61 81.22 0.08 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 109.573 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 2.3 ptt? -89.6 153.55 48.0 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.548 1.155 . . . . 0.0 111.004 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 78.74 2.82 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.549 1.815 . . . . 0.0 111.032 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 5.1 t80 -89.18 88.77 7.66 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.146 . . . . 0.0 111.046 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -158.79 -106.33 0.22 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.458 1.099 . . . . 0.0 110.993 -179.972 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 35.8 p90 -57.57 -16.01 8.93 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 0.768 . . . . 0.0 111.029 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -70.83 -40.48 72.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.551 1.157 . . . . 0.0 109.321 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -90.0 9.99 25.83 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.45 1.093 . . . . 0.0 109.268 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 54.8 mm-40 -90.07 -1.94 58.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.474 1.108 . . . . 0.0 110.28 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.65 -20.42 60.79 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.534 1.146 . . . . 0.0 109.314 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.19 -31.32 65.78 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.487 1.117 . . . . 0.0 110.328 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.401 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -69.94 -31.04 68.59 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 109.27 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.9 -30.92 71.21 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 110.283 -179.958 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -80.94 -25.25 37.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 110.265 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -90.17 -28.81 18.66 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.452 1.095 . . . . 0.0 110.286 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.401 ' N ' ' O ' ' A' ' 27' ' ' ALA . 3.5 tm-20 -65.17 -24.56 67.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 110.335 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.9 tmt_? -59.58 -29.8 68.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.532 1.145 . . . . 0.0 110.289 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.93 -13.85 35.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.513 1.133 . . . . 0.0 109.31 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.21 4.81 22.0 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.538 1.149 . . . . 0.0 109.338 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 79.5 t60 -90.57 -12.22 37.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.111 . . . . 0.0 109.609 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -90.01 -20.02 23.75 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.48 1.112 . . . . 0.0 110.049 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -89.91 11.95 18.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.14 . . . . 0.0 110.289 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -70.78 -61.3 1.82 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 0.0 109.285 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -53.47 -58.36 7.41 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.111 . . . . 0.0 109.32 -179.962 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -44.12 -64.63 0.64 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 0.0 109.257 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . 0.516 ' O ' ' HB2' ' A' ' 45' ' ' ALA . . . 63.33 50.26 2.99 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.144 . . . . 0.0 109.337 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.442 ' O ' ' N ' ' A' ' 45' ' ' ALA . . . -77.26 -62.32 1.69 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 0.0 109.311 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -47.82 -24.17 0.92 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 109.292 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . 0.42 ' N ' ' C ' ' A' ' 42' ' ' ALA . 0.9 OUTLIER -96.41 -31.16 3.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.464 1.102 . . . . 0.0 109.308 179.995 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . 0.516 ' HB2' ' O ' ' A' ' 41' ' ' ALA . . . -50.62 -41.44 54.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.533 1.145 . . . . 0.0 109.297 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -73.66 -37.26 65.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 109.278 -179.95 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -71.59 -166.28 0.19 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.529 1.143 . . . . 0.0 109.31 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 7.3 t 40.12 45.31 1.66 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.47 1.106 . . . . 0.0 110.412 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -44.47 157.73 0.06 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.465 1.103 . . . . 0.0 109.278 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 0.492 ' O ' ' CG1' ' A' ' 51' ' ' VAL . . . -84.86 50.08 1.85 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.539 1.149 . . . . 0.0 109.278 -179.944 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 51' ' ' VAL . . . . . 0.492 ' CG1' ' O ' ' A' ' 50' ' ' ALA . 10.9 p 46.24 52.14 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.456 1.098 . . . . 0.0 109.292 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 5.6 tt0 -77.13 165.24 24.84 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 0.0 110.327 179.945 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -143.59 68.71 0.43 Allowed Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.449 1.093 . . . . 0.0 111.015 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 23.4 m -151.81 99.12 2.54 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.502 0.766 . . . . 0.0 110.398 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -139.28 -59.01 0.04 OUTLIER Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.536 1.147 . . . . 0.0 111.032 179.95 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -56.27 -99.01 0.01 OUTLIER Glycine 0 CA--C 1.53 0.978 0 N-CA-C 110.98 -0.848 . . . . 0.0 110.98 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -123.62 158.52 31.3 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 0.751 . . . . 0.0 110.024 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . 145.1 78.32 0.03 OUTLIER Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.496 1.122 . . . . 0.0 111.002 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -119.36 -100.42 1.9 Allowed Glycine 0 CA--C 1.53 0.978 0 N-CA-C 111.024 -0.83 . . . . 0.0 111.024 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 163.88 -168.43 38.4 Favored Glycine 0 CA--C 1.53 0.974 0 N-CA-C 111.0 -0.84 . . . . 0.0 111.0 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 177.87 8.0 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.433 1.754 . . . . 0.0 111.033 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 62' ' ' HIS . . . . . . . . . . . . . 4.1 t-160 -112.76 -65.09 1.22 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.636 179.947 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 2.3 t60 -169.26 154.23 5.77 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.526 1.141 . . . . 0.0 109.607 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 1.6 m-70 -93.78 -66.36 0.93 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 109.579 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 1.0 OUTLIER 71.19 144.2 0.06 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.553 1.158 . . . . 0.0 109.62 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -108.16 -161.84 0.79 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.436 1.085 . . . . 0.0 110.317 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 67' ' ' THR . . . . . 0.515 HG22 ' N ' ' A' ' 68' ' ' ARG . 24.0 m -159.51 171.52 19.54 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.513 1.133 . . . . 0.0 110.423 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . 0.515 ' N ' HG22 ' A' ' 67' ' ' THR . 9.4 mmt180 -48.27 157.14 0.34 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.447 1.092 . . . . 0.0 110.331 179.936 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . 173.95 105.87 0.19 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.514 1.134 . . . . 0.0 110.982 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -165.66 100.0 0.69 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.498 0.764 . . . . 0.0 109.291 -180.0 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 5.2 m-85 -72.65 137.24 45.93 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.565 1.166 . . . . 0.0 111.002 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 83.5 p -139.89 136.24 33.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 110.005 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 2.2 t -171.33 142.1 1.66 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 109.981 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 0.9 OUTLIER 67.04 109.95 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.576 1.173 . . . . 0.0 109.61 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 1.2 t70 . . . . . 0 C--N 1.324 -0.525 0 O-C-N 124.515 1.134 . . . . 0.0 109.287 179.969 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.488 0.185 . . . . 0.0 110.989 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -49.25 161.44 0.17 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.534 1.146 . . . . 0.0 110.363 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . 0.427 HG12 ' N ' ' A' ' 4' ' ' ALA . 60.3 t -42.94 161.24 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.507 1.13 . . . . 0.0 109.294 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . 0.427 ' N ' HG12 ' A' ' 3' ' ' VAL . . . -85.8 115.47 23.47 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.513 1.133 . . . . 0.0 109.314 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 6.6 ttt -131.73 85.48 2.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.111 . . . . 0.0 111.007 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.483 HG12 ' N ' ' A' ' 7' ' ' SER . 21.7 t -125.56 167.1 20.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.51 1.131 . . . . 0.0 109.279 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . 0.483 ' N ' HG12 ' A' ' 6' ' ' VAL . 56.9 p -66.61 94.46 0.29 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.511 1.132 . . . . 0.0 109.991 179.952 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -69.43 82.36 0.39 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.554 1.159 . . . . 0.0 109.308 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -51.42 170.64 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.441 1.088 . . . . 0.0 110.302 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 85.7 p -112.86 80.09 1.31 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.101 . . . . 0.0 110.01 -179.963 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 55.25 171.26 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 110.012 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -50.49 -50.14 36.85 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.502 1.127 . . . . 0.0 111.016 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 41.8 t 52.32 68.06 0.88 Allowed 'General case' 0 C--N 1.325 -0.492 0 N-CA-C 108.296 -1.002 . . . . 0.0 108.296 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.6 m-20 -93.24 24.27 3.94 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.46 1.1 . . . . 0.0 109.316 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 55.9 90.85 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.136 . . . . 0.0 110.036 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' HIS . . . . . 0.432 ' O ' ' CG ' ' A' ' 16' ' ' HIS . 0.3 OUTLIER -91.28 43.36 1.14 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.547 1.155 . . . . 0.0 109.584 -179.938 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . 0.41 ' C ' ' O ' ' A' ' 16' ' ' HIS . 63.9 mtm -36.93 97.85 0.14 Allowed Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.481 1.113 . . . . 0.0 110.983 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' PRO . . . . . 0.442 ' O ' ' N ' ' A' ' 20' ' ' GLY . 18.3 Cg_endo -75.03 129.81 12.66 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.474 1.776 . . . . 0.0 110.963 -179.967 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' TYR . . . . . 0.585 ' CD2' ' O ' ' A' ' 19' ' ' TYR . 43.7 t80 -61.3 80.24 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 0.0 111.038 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . 0.442 ' N ' ' O ' ' A' ' 18' ' ' PRO . . . -158.31 -106.42 0.23 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.485 1.116 . . . . 0.0 111.001 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' TYR . . . . . 0.434 ' CD1' ' C ' ' A' ' 21' ' ' TYR . 8.8 p90 -57.03 -16.43 7.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.546 0.792 . . . . 0.0 111.009 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -64.23 -35.03 79.47 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.322 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -89.03 13.98 11.7 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.125 . . . . 0.0 109.259 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -90.01 -1.79 58.02 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.582 1.176 . . . . 0.0 110.306 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.82 -20.55 61.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 109.284 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.09 -31.32 65.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.554 1.159 . . . . 0.0 110.315 179.962 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.413 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -69.91 -31.04 68.61 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.112 . . . . 0.0 109.314 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.89 -30.93 71.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.461 1.101 . . . . 0.0 110.294 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 2.5 tt0 -81.0 -25.19 37.43 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.489 1.118 . . . . 0.0 110.291 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.19 -28.83 18.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.471 1.107 . . . . 0.0 110.326 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.413 ' N ' ' O ' ' A' ' 27' ' ' ALA . 59.0 tt0 -66.84 -23.1 65.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.546 1.154 . . . . 0.0 110.33 179.947 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -59.46 -29.31 67.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.146 . . . . 0.0 110.313 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -89.75 -13.75 36.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.562 1.164 . . . . 0.0 109.287 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.22 4.72 22.4 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.558 1.161 . . . . 0.0 109.307 179.926 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -90.51 -12.23 37.83 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.488 1.117 . . . . 0.0 109.609 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -90.0 -19.99 23.79 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.575 1.172 . . . . 0.0 110.001 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -90.02 11.93 19.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.134 . . . . 0.0 110.289 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -78.74 -50.18 11.81 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.521 1.138 . . . . 0.0 109.299 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -68.49 -51.95 37.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.287 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -41.4 -62.33 0.88 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.11 . . . . 0.0 109.265 -179.959 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . 63.3 61.24 1.08 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 109.299 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.453 ' O ' ' N ' ' A' ' 45' ' ' ALA . . . -100.61 -59.43 1.7 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.52 1.138 . . . . 0.0 109.301 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -48.93 -23.29 1.06 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 0.0 109.307 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . 0.448 ' O ' ' N ' ' A' ' 47' ' ' ALA . 0.9 OUTLIER -94.63 -31.07 4.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 109.262 -179.967 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . 0.453 ' N ' ' O ' ' A' ' 42' ' ' ALA . . . -46.12 -32.31 2.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.53 1.144 . . . . 0.0 109.27 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -87.5 -33.17 19.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.44 1.088 . . . . 0.0 109.342 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 44' ' ' VAL . . . -90.18 18.04 6.39 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.467 1.104 . . . . 0.0 109.323 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . 0.445 ' N ' ' O ' ' A' ' 44' ' ' VAL . 1.0 OUTLIER -36.5 108.13 0.07 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.45 1.094 . . . . 0.0 110.396 -179.992 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -48.64 122.15 5.28 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.515 1.135 . . . . 0.0 109.314 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -84.89 50.02 1.84 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.546 1.154 . . . . 0.0 109.318 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 51' ' ' VAL . . . . . 0.447 ' O ' HG12 ' A' ' 51' ' ' VAL . 46.1 t -140.0 54.26 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.503 1.127 . . . . 0.0 109.315 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 16.7 tt0 -109.37 150.6 27.8 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.533 1.146 . . . . 0.0 110.297 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 78.4 90.57 0.36 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.516 1.135 . . . . 0.0 110.985 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 13.7 t -41.86 118.78 1.17 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.492 0.76 . . . . 0.0 110.397 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -52.37 135.81 36.33 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.532 1.145 . . . . 0.0 111.008 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -127.47 166.24 20.26 Favored Glycine 0 CA--C 1.53 1.026 0 N-CA-C 110.986 -0.845 . . . . 0.0 110.986 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 66.0 p -108.94 119.87 40.85 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 0.762 . . . . 0.0 109.977 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . -119.73 -164.9 12.8 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.465 1.103 . . . . 0.0 110.965 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 135.21 91.53 0.36 Allowed Glycine 0 CA--C 1.53 1.008 0 N-CA-C 111.003 -0.839 . . . . 0.0 111.003 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -129.13 97.07 0.41 Allowed Glycine 0 CA--C 1.53 1.025 0 N-CA-C 110.988 -0.845 . . . . 0.0 110.988 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 157.54 42.92 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.513 1.797 . . . . 0.0 111.02 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 62' ' ' HIS . . . . . . . . . . . . . 4.5 t-160 -166.03 167.78 16.17 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.476 1.11 . . . . 0.0 109.543 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 63' ' ' HIS . . . . . 0.464 ' O ' ' CG ' ' A' ' 63' ' ' HIS . 3.3 t-80 49.36 81.73 0.05 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 109.613 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -93.7 -62.63 1.32 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.618 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 2.4 t-80 64.1 112.95 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 0.0 109.554 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -128.33 177.74 6.74 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.525 1.141 . . . . 0.0 110.314 179.937 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 67' ' ' THR . . . . . 0.471 HG22 ' H ' ' A' ' 68' ' ' ARG . 32.3 m -60.06 172.52 0.77 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.549 1.156 . . . . 0.0 110.414 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . 0.471 ' H ' HG22 ' A' ' 67' ' ' THR . 0.2 OUTLIER -41.74 158.93 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.146 . . . . 0.0 110.315 -179.989 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . -104.07 -59.78 0.69 Allowed Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.578 1.174 . . . . 0.0 110.962 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -172.69 104.45 0.15 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.537 0.787 . . . . 0.0 109.311 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -128.23 126.91 41.86 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.495 1.122 . . . . 0.0 110.956 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 90.7 p -145.46 162.53 37.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 0.0 110.005 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -156.56 159.72 38.8 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 1.113 . . . . 0.0 109.986 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 55.3 t-80 -160.08 72.41 0.5 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 109.596 179.958 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 36.2 m-20 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.564 1.165 . . . . 0.0 109.28 179.988 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.28 0 CA-C-O 120.495 0.188 . . . . 0.0 110.97 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 2.8 tp10 -84.61 77.27 10.07 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.533 1.146 . . . . 0.0 110.297 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 24.6 t -74.78 159.32 5.57 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.504 1.127 . . . . 0.0 109.311 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -61.43 123.54 18.11 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 0.0 109.289 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -60.94 153.03 26.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.538 1.149 . . . . 0.0 111.0 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.405 HG12 ' N ' ' A' ' 7' ' ' SER . 12.1 t -54.59 165.48 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 109.291 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . 0.405 ' N ' HG12 ' A' ' 6' ' ' VAL . 17.3 t 63.5 157.88 0.07 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.464 1.102 . . . . 0.0 110.037 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -83.96 61.39 6.4 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.525 1.141 . . . . 0.0 109.304 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 5.8 tt0 -65.54 154.92 37.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.134 . . . . 0.0 110.302 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -178.13 150.71 0.61 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.557 1.161 . . . . 0.0 109.989 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 73.1 m -97.86 114.56 26.65 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.121 . . . . 0.0 109.978 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -99.09 72.26 0.53 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.502 1.126 . . . . 0.0 110.964 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 85.3 m 64.59 87.29 0.12 Allowed 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 108.283 -1.006 . . . . 0.0 108.283 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -93.57 24.33 4.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.518 1.136 . . . . 0.0 109.28 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 87.7 p 49.34 88.22 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.535 1.147 . . . . 0.0 109.969 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 1.2 p-80 -101.25 49.01 0.88 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.514 1.134 . . . . 0.0 109.626 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . 0.491 ' N ' ' CD ' ' A' ' 18' ' ' PRO . 0.0 OUTLIER -73.14 -51.39 6.03 Favored Pre-proline 0 C--N 1.326 -0.45 0 O-C-N 124.496 1.123 . . . . 0.0 110.998 179.986 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' PRO . . . . . 0.491 ' CD ' ' N ' ' A' ' 17' ' ' MET . 18.4 Cg_endo -74.97 82.56 1.97 Allowed 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.467 1.772 . . . . 0.0 111.018 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 7.8 m-85 -74.4 65.0 1.19 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 111.033 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -70.99 -4.1 54.12 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.509 1.131 . . . . 0.0 110.994 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 7.9 m-85 -62.45 -24.89 67.69 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 0.758 . . . . 0.0 110.977 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -64.12 -37.5 87.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 109.344 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -78.88 -5.76 54.4 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.138 . . . . 0.0 109.247 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 4.7 mm-40 -89.94 -1.83 58.05 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.14 . . . . 0.0 110.278 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.97 -20.68 62.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.472 1.107 . . . . 0.0 109.297 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.0 -31.28 66.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 110.327 179.942 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -69.98 -30.97 68.45 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.143 . . . . 0.0 109.305 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 2.8 ttp180 -61.87 -30.97 71.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 110.314 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -80.94 -25.17 37.63 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.108 . . . . 0.0 110.295 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 3.3 mtt180 -90.2 -28.89 18.58 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.472 1.108 . . . . 0.0 110.276 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -65.89 -19.07 65.75 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.517 1.136 . . . . 0.0 110.315 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.05 -27.94 67.36 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.467 1.105 . . . . 0.0 110.278 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.92 -13.8 35.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.254 -179.953 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.2 4.66 22.58 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 0.0 109.336 179.956 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -90.48 -12.17 38.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 109.607 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 60.4 p -90.03 -20.03 23.71 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 0.0 110.012 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -89.94 11.91 19.05 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 0.0 110.309 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -54.94 -56.77 15.94 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.115 . . . . 0.0 109.307 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -70.13 164.47 24.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.556 1.16 . . . . 0.0 109.284 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . 0.582 ' O ' ' HB3' ' A' ' 41' ' ' ALA . . . -57.3 -60.65 3.31 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.539 1.15 . . . . 0.0 109.315 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . 0.582 ' HB3' ' O ' ' A' ' 40' ' ' ALA . . . 77.26 -70.71 0.12 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 109.284 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.452 ' O ' ' N ' ' A' ' 45' ' ' ALA . . . -50.53 -53.22 31.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 109.273 -179.944 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -47.39 -24.39 0.79 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 0.0 109.297 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . 0.429 ' HA ' ' HB3' ' A' ' 47' ' ' ALA . 0.9 OUTLIER -97.06 -31.29 3.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 109.3 -179.998 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . 0.452 ' N ' ' O ' ' A' ' 42' ' ' ALA . . . -43.04 -60.56 1.59 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 109.269 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -63.89 -52.4 60.12 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.537 1.148 . . . . 0.0 109.343 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.429 ' HB3' ' HA ' ' A' ' 44' ' ' VAL . . . -55.54 -171.29 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.51 1.131 . . . . 0.0 109.306 179.953 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 70.1 p 38.99 61.42 1.26 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.117 . . . . 0.0 110.409 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -43.53 162.35 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.58 1.175 . . . . 0.0 109.272 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 0.451 ' O ' ' C ' ' A' ' 51' ' ' VAL . . . -84.86 50.1 1.86 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.527 1.142 . . . . 0.0 109.273 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 51' ' ' VAL . . . . . 0.795 HG13 ' O ' ' A' ' 51' ' ' VAL . 1.1 p 35.91 44.29 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.553 1.158 . . . . 0.0 109.252 179.956 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 2.9 tt0 -126.81 154.1 44.75 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.51 1.131 . . . . 0.0 110.314 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 100.04 92.19 2.08 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.511 1.132 . . . . 0.0 110.98 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 9.2 t -76.08 131.3 39.38 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.472 0.748 . . . . 0.0 110.382 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -101.82 -174.87 28.09 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.545 1.153 . . . . 0.0 111.008 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 108.51 92.6 2.24 Favored Glycine 0 CA--C 1.531 1.043 0 N-CA-C 110.987 -0.845 . . . . 0.0 110.987 179.93 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 19.3 t -65.29 112.83 3.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 0.771 . . . . 0.0 109.991 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . -100.36 151.19 19.03 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.454 1.096 . . . . 0.0 111.011 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 138.35 161.01 8.65 Favored Glycine 0 CA--C 1.53 1.007 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -147.04 162.03 28.53 Favored Glycine 0 CA--C 1.53 1.023 0 N-CA-C 110.964 -0.854 . . . . 0.0 110.964 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 146.18 32.29 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.481 1.78 . . . . 0.0 111.006 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 62' ' ' HIS . . . . . 0.567 ' CD2' ' O ' ' A' ' 62' ' ' HIS . 0.7 OUTLIER -137.61 81.89 1.89 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 109.561 -179.932 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 63' ' ' HIS . . . . . 0.405 ' C ' ' O ' ' A' ' 62' ' ' HIS . 7.4 t-160 -39.83 147.98 0.08 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.507 1.13 . . . . 0.0 109.61 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . 0.405 ' O ' ' CG ' ' A' ' 65' ' ' HIS . 14.2 p-80 -81.42 -58.52 3.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 109.583 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . 0.421 ' CD2' ' O ' ' A' ' 65' ' ' HIS . 39.2 p-80 45.35 88.91 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.533 1.146 . . . . 0.0 109.588 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 1.9 tt0 -91.64 177.44 6.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 110.267 -179.963 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -65.69 143.07 57.79 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.553 1.158 . . . . 0.0 110.361 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -177.64 103.27 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.118 . . . . 0.0 110.305 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . -173.74 65.47 0.11 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.484 1.115 . . . . 0.0 111.029 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -80.02 113.26 18.06 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.536 0.786 . . . . 0.0 109.319 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 27.2 p90 -88.71 149.15 23.62 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.449 1.093 . . . . 0.0 110.951 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 8.7 t -80.06 -61.42 1.99 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.497 1.123 . . . . 0.0 109.972 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 6.0 t 62.43 146.76 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.538 1.149 . . . . 0.0 109.974 179.956 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -147.49 79.11 1.48 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.14 . . . . 0.0 109.562 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 28.7 t0 . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.535 1.147 . . . . 0.0 109.265 179.972 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 CA-C-O 120.517 0.198 . . . . 0.0 110.985 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 3.9 mt-10 -76.81 167.6 21.54 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 110.29 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . 0.733 HG22 ' H ' ' A' ' 4' ' ' ALA . 3.8 p -71.88 -178.03 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.458 1.099 . . . . 0.0 109.314 179.971 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . 0.733 ' H ' HG22 ' A' ' 3' ' ' VAL . . . -68.48 161.9 26.74 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.528 1.142 . . . . 0.0 109.322 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 3.3 mmt -93.33 99.85 12.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 111.024 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.517 HG12 ' N ' ' A' ' 7' ' ' SER . 36.5 t -74.49 168.19 2.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.49 1.119 . . . . 0.0 109.351 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . 0.517 ' N ' HG12 ' A' ' 6' ' ' VAL . 66.7 m 64.54 91.37 0.08 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.546 1.154 . . . . 0.0 110.008 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.54 100.83 0.2 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.553 1.158 . . . . 0.0 109.335 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -42.87 144.82 0.53 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 110.312 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -133.81 142.38 47.84 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.12 . . . . 0.0 110.014 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -123.21 106.37 10.68 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.476 1.11 . . . . 0.0 110.002 -179.953 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 119.8 111.55 2.35 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.477 1.111 . . . . 0.0 110.978 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -157.93 83.13 0.87 Allowed 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 108.283 -1.006 . . . . 0.0 108.283 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.7 m-20 -97.96 24.3 7.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.534 1.146 . . . . 0.0 109.298 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 92.3 p -143.96 80.71 1.66 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 110.028 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 5.1 t-80 63.66 90.62 0.08 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 109.642 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 1.9 mtm -40.96 157.52 0.19 Allowed Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.132 . . . . 0.0 110.991 -179.943 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 174.7 12.33 Favored 'Trans proline' 0 C--N 1.361 1.2 0 O-C-N 124.467 1.772 . . . . 0.0 110.989 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 64.1 m-85 -67.16 158.85 30.25 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 111.009 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -158.72 -106.37 0.22 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.508 1.13 . . . . 0.0 110.959 -179.96 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 1.8 t80 -45.97 -35.23 4.54 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 0.762 . . . . 0.0 111.046 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -66.53 -42.36 87.35 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.456 1.098 . . . . 0.0 109.281 179.963 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -75.44 -5.31 44.35 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 109.318 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 1.4 mm-40 -88.41 -1.86 58.27 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 110.278 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.66 -20.52 61.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.318 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.22 -31.15 65.59 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 110.304 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.11 -30.98 68.31 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.128 . . . . 0.0 109.285 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 7.8 ttm180 -61.91 -30.97 71.25 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.564 1.165 . . . . 0.0 110.33 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 28.8 tt0 -80.98 -25.18 37.49 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.518 1.136 . . . . 0.0 110.312 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.22 -28.78 18.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.132 . . . . 0.0 110.284 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 3.2 mt-10 -69.19 -26.83 65.03 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 110.322 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.41 -30.19 68.28 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.503 1.127 . . . . 0.0 110.341 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -90.0 -13.79 35.33 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.526 1.141 . . . . 0.0 109.324 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.21 4.69 22.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.456 1.098 . . . . 0.0 109.284 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 12.4 t60 -90.49 -12.19 38.01 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 109.612 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -90.1 -19.97 23.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.539 1.149 . . . . 0.0 109.98 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.97 11.93 19.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.154 . . . . 0.0 110.296 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -60.21 -62.22 2.03 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.469 1.106 . . . . 0.0 109.295 -179.96 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.99 98.09 0.09 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 109.312 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . 0.459 ' O ' ' N ' ' A' ' 42' ' ' ALA . . . -76.99 -68.18 0.63 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.53 1.144 . . . . 0.0 109.278 -179.955 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . 0.538 ' HB1' HG12 ' A' ' 44' ' ' VAL . . . -38.9 97.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.117 . . . . 0.0 109.335 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.459 ' N ' ' O ' ' A' ' 40' ' ' ALA . . . -98.53 -75.22 0.56 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 1.155 . . . . 0.0 109.306 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -54.29 -19.52 5.49 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.553 1.158 . . . . 0.0 109.277 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . 0.538 HG12 ' HB1' ' A' ' 41' ' ' ALA . 0.9 OUTLIER -90.1 -30.33 5.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.313 179.987 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . 0.412 ' HB2' ' O ' ' A' ' 41' ' ' ALA . . . -40.31 -38.95 0.87 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 0.0 109.26 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -90.0 -71.42 0.61 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.13 . . . . 0.0 109.266 -179.947 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.422 ' O ' ' C ' ' A' ' 48' ' ' THR . . . -79.3 112.59 16.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.531 1.144 . . . . 0.0 109.307 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . 0.422 ' C ' ' O ' ' A' ' 47' ' ' ALA . 10.3 t -36.61 154.07 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 110.412 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . 0.437 ' HA ' HG22 ' A' ' 44' ' ' VAL . . . -45.06 140.47 2.72 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.452 1.095 . . . . 0.0 109.308 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -84.86 50.0 1.84 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.445 1.091 . . . . 0.0 109.297 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 51' ' ' VAL . . . . . 0.413 ' O ' HG12 ' A' ' 51' ' ' VAL . 59.4 t -149.08 63.11 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.502 1.126 . . . . 0.0 109.309 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 15.3 tt0 -85.44 159.35 19.98 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.516 1.135 . . . . 0.0 110.348 179.941 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -116.73 -91.29 1.61 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.505 1.128 . . . . 0.0 110.988 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 8.9 t -117.48 144.25 45.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.447 0.734 . . . . 0.0 110.395 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -108.06 -68.77 0.65 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.46 1.1 . . . . 0.0 111.023 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 159.04 152.64 6.52 Favored Glycine 0 CA--C 1.529 0.963 0 N-CA-C 111.021 -0.832 . . . . 0.0 111.021 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 28.1 p -67.37 153.02 44.66 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 0.767 . . . . 0.0 109.97 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . -98.89 -115.14 3.56 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.516 1.135 . . . . 0.0 110.985 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -172.97 172.42 45.09 Favored Glycine 0 CA--C 1.529 0.961 0 N-CA-C 111.037 -0.825 . . . . 0.0 111.037 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -160.3 -178.53 34.37 Favored Glycine 0 CA--C 1.53 1.016 0 N-CA-C 110.958 -0.857 . . . . 0.0 110.958 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.98 138.21 22.78 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.501 1.79 . . . . 0.0 111.001 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 62' ' ' HIS . . . . . . . . . . . . . 92.2 m-70 -70.96 -62.59 1.34 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 0.0 109.61 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 8.3 t-80 50.04 93.64 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 109.605 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . 0.521 ' O ' ' CB ' ' A' ' 65' ' ' HIS . 61.4 m80 -95.37 -54.67 3.32 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.529 1.143 . . . . 0.0 109.626 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . 0.521 ' CB ' ' O ' ' A' ' 64' ' ' HIS . 1.6 m-70 161.35 139.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 109.602 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . 0.72 ' NE2' HG22 ' A' ' 67' ' ' THR . 40.2 tp60 -74.08 164.03 27.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.579 1.174 . . . . 0.0 110.297 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 67' ' ' THR . . . . . 0.72 HG22 ' NE2' ' A' ' 66' ' ' GLN . 1.0 OUTLIER -62.7 174.04 1.14 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.11 . . . . 0.0 110.434 179.953 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . 0.435 ' N ' ' OG1' ' A' ' 67' ' ' THR . 0.0 OUTLIER 179.66 134.8 0.1 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.505 1.128 . . . . 0.0 110.294 179.946 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . -170.07 96.2 0.11 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.474 1.109 . . . . 0.0 111.027 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -53.47 113.19 1.07 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.49 0.759 . . . . 0.0 109.285 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -104.5 145.03 30.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.542 1.151 . . . . 0.0 110.967 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 70.06 -60.87 0.47 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.554 1.159 . . . . 0.0 109.971 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 89.9 p -40.35 134.38 1.67 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 110.019 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 2.8 m170 -144.29 142.08 30.2 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.437 1.086 . . . . 0.0 109.599 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 109.268 179.976 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.2 tpp . . . . . 0 N--CA 1.453 -0.281 0 CA-C-O 120.524 0.202 . . . . 0.0 110.97 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -90.29 112.52 24.11 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.437 1.086 . . . . 0.0 110.306 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 3.4 t -96.88 152.47 3.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 109.274 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -84.79 164.91 18.2 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 109.33 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -95.06 93.39 7.34 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.566 1.166 . . . . 0.0 110.95 -179.96 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.487 HG12 ' N ' ' A' ' 7' ' ' SER . 25.8 t -77.78 166.53 2.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.116 . . . . 0.0 109.264 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . 0.487 ' N ' HG12 ' A' ' 6' ' ' VAL . 1.2 t -99.87 154.34 18.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 110.042 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -87.25 93.0 9.26 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.49 1.119 . . . . 0.0 109.258 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -63.54 170.72 2.98 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.521 1.138 . . . . 0.0 110.313 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -117.2 116.95 28.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 110.016 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 58.21 101.38 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 110.007 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -166.69 -129.0 1.02 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.523 1.139 . . . . 0.0 111.009 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -153.09 63.86 0.77 Allowed 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 108.264 -1.013 . . . . 0.0 108.264 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -96.11 24.3 5.74 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.137 . . . . 0.0 109.311 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 56.4 m 65.07 93.48 0.06 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.493 1.121 . . . . 0.0 110.019 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 22.8 t-80 58.98 84.96 0.1 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.544 1.153 . . . . 0.0 109.653 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 8.9 ptt? -39.91 154.76 0.18 Allowed Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.111 . . . . 0.0 110.961 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 161.33 38.98 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.492 1.785 . . . . 0.0 111.029 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' TYR . . . . . 0.506 ' O ' ' CG ' ' A' ' 19' ' ' TYR . 11.7 p90 -74.23 125.73 29.06 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.145 . . . . 0.0 111.047 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -158.66 -106.32 0.22 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.509 1.131 . . . . 0.0 111.005 -179.95 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 38.4 p90 -88.51 36.06 0.78 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.519 0.776 . . . . 0.0 110.997 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -67.67 -45.07 76.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.552 1.158 . . . . 0.0 109.272 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -89.88 15.66 9.49 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.536 1.147 . . . . 0.0 109.294 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 2.1 tp60 -89.64 -1.91 58.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.465 1.103 . . . . 0.0 110.282 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.6 -20.55 60.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.103 . . . . 0.0 109.338 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.14 -31.2 65.76 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.447 1.092 . . . . 0.0 110.302 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.429 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -70.07 -30.98 68.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.545 1.153 . . . . 0.0 109.314 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.85 -31.04 71.26 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 110.324 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -80.97 -25.13 37.57 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.485 1.116 . . . . 0.0 110.299 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -90.14 -28.9 18.64 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.507 1.13 . . . . 0.0 110.299 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.429 ' N ' ' O ' ' A' ' 27' ' ' ALA . 10.2 mt-10 -90.01 14.34 12.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 110.312 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . 0.486 ' HD2' HD13 ' A' ' 33' ' ' LEU . 0.0 OUTLIER -59.22 -30.5 68.29 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 110.265 -179.939 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.486 HD13 ' HD2' ' A' ' 32' ' ' ARG . 1.3 tp -89.76 -13.92 35.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.538 1.149 . . . . 0.0 109.281 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.23 4.72 22.44 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.523 1.14 . . . . 0.0 109.318 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 10.1 m-70 -90.49 -12.23 37.87 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.471 1.107 . . . . 0.0 109.617 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -90.06 -20.03 23.68 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.554 1.158 . . . . 0.0 110.028 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 6.0 ttt180 -90.02 12.0 18.95 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.47 1.106 . . . . 0.0 110.28 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -80.19 -60.19 2.42 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 109.291 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -56.31 154.24 8.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.523 1.139 . . . . 0.0 109.335 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . 0.461 ' O ' ' HB3' ' A' ' 41' ' ' ALA . . . -87.4 -65.28 1.03 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.57 1.169 . . . . 0.0 109.243 -179.941 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . 0.461 ' HB3' ' O ' ' A' ' 40' ' ' ALA . . . 69.37 56.71 0.36 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.465 1.103 . . . . 0.0 109.284 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.444 ' O ' ' N ' ' A' ' 45' ' ' ALA . . . -109.83 -62.34 1.52 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.513 1.133 . . . . 0.0 109.292 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -48.13 -23.87 0.96 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.499 1.124 . . . . 0.0 109.269 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -96.05 -31.08 4.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.266 -179.955 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . 0.444 ' N ' ' O ' ' A' ' 42' ' ' ALA . . . -40.54 -59.91 1.24 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.563 1.164 . . . . 0.0 109.299 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -58.69 -47.94 82.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 0.0 109.299 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -59.25 179.86 0.09 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.539 1.149 . . . . 0.0 109.312 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 26.4 m 57.34 91.46 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.13 . . . . 0.0 110.412 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -49.12 -24.21 1.55 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 109.312 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -84.87 50.06 1.85 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.46 1.1 . . . . 0.0 109.289 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 51' ' ' VAL . . . . . 0.738 ' O ' HG12 ' A' ' 51' ' ' VAL . 38.1 t -148.72 63.13 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.576 1.173 . . . . 0.0 109.289 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -95.14 163.57 13.23 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.512 1.132 . . . . 0.0 110.337 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 170.12 58.76 0.04 OUTLIER Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.533 1.146 . . . . 0.0 111.011 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 18.4 m 43.3 76.22 0.08 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 0.74 . . . . 0.0 110.423 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -154.05 163.28 30.91 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.568 1.168 . . . . 0.0 111.04 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 162.56 134.2 1.6 Allowed Glycine 0 CA--C 1.53 1.028 0 N-CA-C 111.001 -0.839 . . . . 0.0 111.001 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -111.18 162.92 14.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 0.755 . . . . 0.0 110.017 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . -129.99 -139.93 4.67 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.48 1.113 . . . . 0.0 110.978 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 151.41 95.16 0.12 Allowed Glycine 0 CA--C 1.529 0.952 0 N-CA-C 110.994 -0.842 . . . . 0.0 110.994 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 159.94 93.11 0.09 OUTLIER Glycine 0 CA--C 1.53 0.981 0 N-CA-C 111.017 -0.833 . . . . 0.0 111.017 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 134.11 17.47 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.462 1.77 . . . . 0.0 111.023 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 62' ' ' HIS . . . . . . . . . . . . . 44.4 t-80 -86.0 -62.21 1.57 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.454 1.096 . . . . 0.0 109.604 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 35.1 t-80 -39.88 120.68 1.17 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.563 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . 0.42 ' O ' ' C ' ' A' ' 65' ' ' HIS . 2.8 t-160 -131.77 -62.15 0.87 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.456 1.097 . . . . 0.0 109.622 179.941 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . 0.42 ' C ' ' O ' ' A' ' 64' ' ' HIS . 11.7 t-160 -38.36 149.21 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.525 1.14 . . . . 0.0 109.605 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 15.2 pt20 -65.64 169.56 6.14 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 1.129 . . . . 0.0 110.317 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 5.7 m -53.61 160.35 1.31 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 110.402 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 18.4 ttp180 62.65 100.64 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.525 1.14 . . . . 0.0 110.292 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . -152.18 72.66 0.27 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.522 1.139 . . . . 0.0 110.968 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -150.72 131.9 14.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 0.756 . . . . 0.0 109.274 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 3.0 m-85 -90.36 135.23 33.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 111.019 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 68.2 m -110.17 108.5 18.66 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.466 1.104 . . . . 0.0 109.992 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -161.24 83.39 0.64 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.136 . . . . 0.0 110.035 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 53.5 t60 -168.34 147.97 4.59 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 1.122 . . . . 0.0 109.617 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 3.3 t70 . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.467 1.104 . . . . 0.0 109.292 -179.996 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.324 0 CA-C-O 120.476 0.179 . . . . 0.0 110.998 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 3.3 tt0 -73.73 101.14 3.6 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 110.288 -179.936 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . 0.425 HG12 ' N ' ' A' ' 4' ' ' ALA . 61.9 t -66.1 161.52 3.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.438 1.086 . . . . 0.0 109.271 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . 0.425 ' N ' HG12 ' A' ' 3' ' ' VAL . . . -72.46 123.34 22.9 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.117 . . . . 0.0 109.33 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 10.8 ttt -79.07 102.94 8.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 110.992 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.6 t -110.75 161.4 9.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.459 1.099 . . . . 0.0 109.253 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -74.25 95.04 2.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 109.979 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -75.26 87.21 2.49 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.491 1.12 . . . . 0.0 109.27 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -161.48 168.65 23.29 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.538 1.149 . . . . 0.0 110.291 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 20.8 m -74.21 131.0 40.82 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.462 1.101 . . . . 0.0 109.967 -179.935 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 40.1 t -78.86 122.32 25.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.493 1.121 . . . . 0.0 109.96 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 121.87 -106.57 1.09 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.471 1.107 . . . . 0.0 111.005 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER 43.61 60.27 2.72 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 108.311 -0.996 . . . . 0.0 108.311 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -100.28 24.42 8.79 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.507 1.129 . . . . 0.0 109.291 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.8 t 62.63 82.01 0.19 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.577 1.173 . . . . 0.0 109.971 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 7.1 p80 -91.12 40.15 1.02 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.463 1.102 . . . . 0.0 109.598 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 2.7 mmt -40.58 160.82 0.12 Allowed Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.495 1.122 . . . . 0.0 110.999 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -164.0 0.21 Allowed 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.507 1.793 . . . . 0.0 111.013 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 6.4 m-85 -76.76 142.58 40.34 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.531 1.144 . . . . 0.0 110.994 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 130.58 -4.11 5.81 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.503 1.127 . . . . 0.0 111.0 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 1.3 t80 -72.75 -23.09 60.78 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.509 0.77 . . . . 0.0 110.951 -179.964 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -68.02 -27.16 66.3 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.504 1.128 . . . . 0.0 109.303 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -88.23 -2.48 58.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.494 1.121 . . . . 0.0 109.282 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -89.8 -1.86 58.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 110.292 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.5 -20.45 60.15 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.503 1.127 . . . . 0.0 109.326 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.1 tmt_? -72.28 -31.25 65.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.437 1.086 . . . . 0.0 110.288 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.4 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -70.13 -30.94 68.25 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.505 1.128 . . . . 0.0 109.325 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 1.6 ttt180 -62.01 -30.93 71.29 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.516 1.135 . . . . 0.0 110.305 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -80.94 -25.26 37.57 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 110.317 179.932 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.16 -28.86 18.64 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.524 1.14 . . . . 0.0 110.308 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.4 ' N ' ' O ' ' A' ' 27' ' ' ALA . 4.3 mt-10 -69.51 -20.09 63.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.553 1.158 . . . . 0.0 110.314 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -60.71 -29.84 69.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 110.3 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.45 -13.85 36.67 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 109.259 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.23 4.74 22.35 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.529 1.143 . . . . 0.0 109.334 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 16.8 m80 -90.51 -12.21 37.87 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.138 . . . . 0.0 109.63 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -90.02 -20.04 23.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.115 . . . . 0.0 110.009 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.96 11.84 19.3 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.551 1.157 . . . . 0.0 110.274 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -59.31 -51.76 68.56 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.479 1.112 . . . . 0.0 109.282 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -88.19 75.38 8.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.107 . . . . 0.0 109.33 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -87.41 -63.89 1.23 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 109.3 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . 54.1 55.03 8.77 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.509 1.131 . . . . 0.0 109.285 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.452 ' O ' ' N ' ' A' ' 45' ' ' ALA . . . -96.84 -59.22 1.85 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.539 1.15 . . . . 0.0 109.318 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -47.87 -24.02 0.9 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.53 1.144 . . . . 0.0 109.342 179.965 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . 0.422 ' N ' ' C ' ' A' ' 42' ' ' ALA . 0.9 OUTLIER -96.38 -31.18 3.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 109.334 179.974 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . 0.452 ' N ' ' O ' ' A' ' 42' ' ' ALA . . . -40.49 -53.67 2.63 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 0.0 109.331 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -65.74 -54.34 28.57 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 0.0 109.283 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -64.55 -171.95 0.07 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.443 1.089 . . . . 0.0 109.32 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 48.3 m 55.22 63.19 2.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 0.0 110.361 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -48.23 153.33 0.72 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.12 . . . . 0.0 109.326 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -84.79 49.99 1.83 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.493 1.121 . . . . 0.0 109.34 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 51' ' ' VAL . . . . . 0.423 ' O ' HG12 ' A' ' 51' ' ' VAL . 42.3 t -136.88 53.99 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.118 . . . . 0.0 109.355 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 3.6 tp10 -111.34 161.55 15.94 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 110.344 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 158.32 -60.24 0.33 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.437 1.086 . . . . 0.0 111.025 -179.961 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 21.7 m 61.21 144.67 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.547 0.793 . . . . 0.0 110.401 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -134.21 -179.42 16.41 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.523 1.139 . . . . 0.0 111.028 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -137.37 -128.06 2.63 Favored Glycine 0 CA--C 1.53 0.978 0 N-CA-C 110.999 -0.84 . . . . 0.0 110.999 179.958 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 75.3 m 61.74 142.86 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 0.761 . . . . 0.0 110.033 -179.95 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . 164.62 170.69 29.9 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.471 1.107 . . . . 0.0 111.037 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -176.54 -161.03 24.75 Favored Glycine 0 CA--C 1.529 0.955 0 N-CA-C 110.999 -0.84 . . . . 0.0 110.999 -179.959 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -146.3 159.75 28.03 Favored Glycine 0 CA--C 1.531 1.05 0 N-CA-C 111.003 -0.839 . . . . 0.0 111.003 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.05 88.26 1.26 Allowed 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.526 1.803 . . . . 0.0 111.005 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 62' ' ' HIS . . . . . . . . . . . . . 2.7 t60 -161.56 118.72 2.21 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.519 1.137 . . . . 0.0 109.599 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 7.8 t-80 -169.22 -62.77 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.556 1.16 . . . . 0.0 109.627 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . 0.538 ' O ' ' CG ' ' A' ' 65' ' ' HIS . 0.2 OUTLIER -102.24 161.2 13.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.11 . . . . 0.0 109.588 179.996 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . 0.538 ' CG ' ' O ' ' A' ' 64' ' ' HIS . 1.0 OUTLIER 161.39 85.14 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 0.0 109.621 179.978 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . 0.401 ' C ' ' OG1' ' A' ' 67' ' ' THR . 0.0 OUTLIER -159.31 178.33 10.07 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 110.299 179.991 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 67' ' ' THR . . . . . 0.401 ' OG1' ' C ' ' A' ' 66' ' ' GLN . 13.7 m -157.28 163.65 38.5 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.52 1.137 . . . . 0.0 110.43 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 29.0 ttt180 178.52 114.33 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 110.259 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . -84.53 -119.02 0.81 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.486 1.116 . . . . 0.0 110.99 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -171.56 140.91 1.43 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.522 0.778 . . . . 0.0 109.294 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 4.8 t80 -71.98 163.39 27.94 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 110.98 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 13.1 m -118.67 145.24 45.64 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 110.048 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 13.0 m 62.0 109.3 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 110.005 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -99.06 137.3 37.79 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.529 1.143 . . . . 0.0 109.622 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.472 1.108 . . . . 0.0 109.29 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 CA-C-O 120.496 0.189 . . . . 0.0 111.064 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -79.46 98.62 6.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.131 . . . . 0.0 110.306 -179.958 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 5.5 t -92.38 157.22 2.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 109.299 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -44.6 154.19 0.14 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 109.339 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -60.51 134.79 57.41 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.136 . . . . 0.0 111.014 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.507 HG12 ' N ' ' A' ' 7' ' ' SER . 37.8 t -101.02 167.32 2.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.551 1.157 . . . . 0.0 109.277 -179.958 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . 0.507 ' N ' HG12 ' A' ' 6' ' ' VAL . 13.5 m 66.32 109.04 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.151 . . . . 0.0 110.011 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -52.32 102.29 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.514 1.134 . . . . 0.0 109.312 179.957 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 1.6 pt-20 -39.99 159.95 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.484 1.115 . . . . 0.0 110.244 -179.963 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 66.93 171.17 0.25 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.464 1.103 . . . . 0.0 110.041 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 90.5 p -79.21 95.34 5.61 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.546 1.154 . . . . 0.0 109.991 -179.976 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -84.06 -81.54 1.02 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.473 1.108 . . . . 0.0 110.962 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 1.3 m -134.23 72.76 1.47 Allowed 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 108.318 -0.993 . . . . 0.0 108.318 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -97.64 24.37 6.81 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.49 1.118 . . . . 0.0 109.321 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 70.94 99.63 0.06 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.566 1.166 . . . . 0.0 109.998 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -116.21 57.98 0.75 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.493 1.121 . . . . 0.0 109.6 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -46.82 168.88 0.11 Allowed Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.552 1.157 . . . . 0.0 110.991 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 178.12 7.67 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.485 1.782 . . . . 0.0 111.018 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 47.8 m-85 -52.92 176.74 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 110.997 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 82.7 -3.34 83.44 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.459 1.099 . . . . 0.0 110.958 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' TYR . . . . . 0.834 ' O ' ' HB2' ' A' ' 25' ' ' ALA . 10.6 p90 -78.68 0.81 25.14 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.534 0.785 . . . . 0.0 110.983 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -88.92 15.14 8.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.507 1.13 . . . . 0.0 109.281 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -75.14 -98.3 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.554 1.159 . . . . 0.0 109.323 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -69.03 -6.54 28.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 110.306 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.834 ' HB2' ' O ' ' A' ' 21' ' ' TYR . . . -51.74 -22.19 3.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.31 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -70.64 -31.31 68.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 110.304 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.406 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -69.67 -31.16 69.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.557 1.16 . . . . 0.0 109.288 -179.961 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.68 -31.02 71.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.138 . . . . 0.0 110.288 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 2.1 mm-40 -80.9 -25.1 37.8 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.125 . . . . 0.0 110.343 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -90.2 -28.83 18.62 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.458 1.099 . . . . 0.0 110.329 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.406 ' N ' ' O ' ' A' ' 27' ' ' ALA . 0.0 OUTLIER -61.17 -20.47 62.77 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 0.0 110.328 179.931 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.02 -29.57 68.59 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.553 1.158 . . . . 0.0 110.304 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -89.73 -13.83 35.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 0.0 109.278 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.24 4.76 22.28 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.496 1.123 . . . . 0.0 109.28 -179.952 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 1.8 t60 -90.53 -12.21 37.85 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 0.0 109.607 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . 0.46 ' OG ' ' CB ' ' A' ' 43' ' ' ALA . 0.1 OUTLIER -89.98 -19.97 23.84 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.136 . . . . 0.0 110.03 179.981 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 1.5 ttp180 -89.78 11.89 18.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.116 . . . . 0.0 110.301 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -85.1 -58.2 2.78 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.114 . . . . 0.0 109.313 180.0 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -47.43 172.27 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.435 1.084 . . . . 0.0 109.266 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . 0.461 ' O ' ' HB3' ' A' ' 41' ' ' ALA . . . -86.47 58.76 5.24 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.424 1.078 . . . . 0.0 109.289 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . 0.461 ' HB3' ' O ' ' A' ' 40' ' ' ALA . . . 69.65 54.82 0.37 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 0.0 109.332 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.448 ' O ' ' N ' ' A' ' 45' ' ' ALA . . . -96.27 -58.59 2.03 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.545 1.153 . . . . 0.0 109.271 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 43' ' ' ALA . . . . . 0.46 ' CB ' ' OG ' ' A' ' 36' ' ' SER . . . -48.11 -23.87 0.96 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.561 1.163 . . . . 0.0 109.343 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . 0.417 ' N ' ' C ' ' A' ' 42' ' ' ALA . 0.9 OUTLIER -96.0 -31.09 4.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.449 1.093 . . . . 0.0 109.307 179.991 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 42' ' ' ALA . . . -41.8 -42.74 2.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.463 1.102 . . . . 0.0 109.271 -179.965 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -73.11 -44.37 60.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.132 . . . . 0.0 109.318 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.42 ' O ' ' C ' ' A' ' 48' ' ' THR . . . -66.92 -158.64 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 0.0 109.269 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . 0.42 ' C ' ' O ' ' A' ' 47' ' ' ALA . 71.2 p -36.61 129.16 0.79 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.558 1.162 . . . . 0.0 110.397 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -40.69 147.67 0.11 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.278 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -84.86 50.03 1.84 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.457 1.098 . . . . 0.0 109.311 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 51' ' ' VAL . . . . . 0.749 HG13 ' O ' ' A' ' 51' ' ' VAL . 3.5 p -127.63 52.28 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 109.301 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -88.25 169.7 11.64 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.558 1.161 . . . . 0.0 110.296 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 127.8 88.69 0.62 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.538 1.149 . . . . 0.0 110.991 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 5.7 m -67.27 118.74 11.07 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 0.76 . . . . 0.0 110.365 -179.976 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -164.83 166.99 38.37 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.523 1.14 . . . . 0.0 111.014 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -129.89 164.01 22.71 Favored Glycine 0 CA--C 1.529 0.95 0 N-CA-C 111.011 -0.836 . . . . 0.0 111.011 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -144.23 160.99 40.03 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.443 0.731 . . . . 0.0 109.997 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . 150.96 178.28 25.63 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.467 1.104 . . . . 0.0 111.01 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 155.95 158.65 8.93 Favored Glycine 0 CA--C 1.53 1.008 0 N-CA-C 111.009 -0.837 . . . . 0.0 111.009 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -151.97 93.97 0.15 Allowed Glycine 0 CA--C 1.531 1.034 0 N-CA-C 110.965 -0.854 . . . . 0.0 110.965 -179.961 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 175.18 11.58 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.532 1.807 . . . . 0.0 111.022 179.962 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 62' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -171.88 -55.12 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.459 1.099 . . . . 0.0 109.628 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 2.2 t60 -39.86 119.77 1.04 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.489 1.118 . . . . 0.0 109.62 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . 0.521 ' O ' ' CB ' ' A' ' 65' ' ' HIS . 0.2 OUTLIER -176.09 97.57 0.06 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 109.567 -179.959 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . 0.521 ' CB ' ' O ' ' A' ' 64' ' ' HIS . 3.2 t-80 161.34 112.83 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 0.0 109.574 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 3.2 tt0 -127.92 175.15 8.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.138 . . . . 0.0 110.308 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 11.7 m -52.62 160.87 0.8 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.434 1.084 . . . . 0.0 110.418 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 1.9 ttt180 -178.35 127.09 0.12 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.498 1.124 . . . . 0.0 110.307 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . 123.25 120.72 2.6 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.492 1.12 . . . . 0.0 111.012 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -162.83 142.33 9.02 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.535 0.785 . . . . 0.0 109.317 179.961 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 26.7 t80 -142.49 115.56 8.83 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.136 . . . . 0.0 110.96 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 28.5 t -145.99 119.31 8.96 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.549 1.155 . . . . 0.0 109.999 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 78.3 p -161.45 129.51 4.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 0.0 109.983 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 1.3 m80 -161.6 119.37 2.28 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.471 1.107 . . . . 0.0 109.582 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.111 . . . . 0.0 109.301 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.323 0 CA-C-O 120.51 0.195 . . . . 0.0 111.044 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -93.34 161.24 14.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 110.254 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . 0.42 HG12 ' N ' ' A' ' 4' ' ' ALA . 61.5 t -60.04 161.23 1.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.324 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . 0.42 ' N ' HG12 ' A' ' 3' ' ' VAL . . . -40.63 149.33 0.08 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 0.0 109.315 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -83.57 115.79 22.28 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.119 . . . . 0.0 111.012 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.5 t -71.23 159.74 5.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.109 . . . . 0.0 109.25 -179.931 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 61.36 124.06 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.579 1.175 . . . . 0.0 110.006 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -88.89 103.0 15.6 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.496 1.122 . . . . 0.0 109.309 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 8.5 tp10 -161.47 162.89 30.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.536 1.147 . . . . 0.0 110.278 -179.982 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 40.4 m -156.73 151.9 26.35 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 109.954 -179.955 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 58.34 169.5 0.05 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.121 . . . . 0.0 109.984 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -122.88 -154.77 9.14 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.468 1.105 . . . . 0.0 111.015 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 1.2 m 45.33 61.23 2.66 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 108.305 -0.998 . . . . 0.0 108.305 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -106.4 24.32 12.74 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.546 1.154 . . . . 0.0 109.266 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 50.6 m -140.62 83.29 1.89 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.523 1.139 . . . . 0.0 110.036 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' HIS . . . . . 0.526 ' CE1' ' HA3' ' A' ' 20' ' ' GLY . 14.3 t-80 61.89 85.92 0.12 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.511 1.132 . . . . 0.0 109.642 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . 0.482 ' N ' ' CD ' ' A' ' 18' ' ' PRO . 0.0 OUTLIER -43.72 -51.58 16.22 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 111.019 -179.998 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' PRO . . . . . 0.482 ' CD ' ' N ' ' A' ' 17' ' ' MET . 18.3 Cg_endo -74.99 167.32 27.32 Favored 'Trans proline' 0 C--N 1.359 1.092 0 O-C-N 124.524 1.802 . . . . 0.0 111.025 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 50.4 t80 -70.31 120.32 15.81 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.489 1.118 . . . . 0.0 110.982 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . 0.526 ' HA3' ' CE1' ' A' ' 16' ' ' HIS . . . -158.74 -106.26 0.22 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.543 1.152 . . . . 0.0 111.022 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 10.0 m-85 -84.39 45.8 1.16 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 0.751 . . . . 0.0 110.984 179.956 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -88.32 -58.84 2.41 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.528 1.143 . . . . 0.0 109.257 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -76.52 -5.38 47.31 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.326 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -88.27 -1.75 58.2 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 0.0 110.33 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.72 -20.45 61.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 109.295 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -72.25 -31.2 65.58 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.474 1.109 . . . . 0.0 110.3 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.08 -31.0 68.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.553 1.158 . . . . 0.0 109.316 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 3.3 ttm-85 -61.92 -30.91 71.21 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.533 1.146 . . . . 0.0 110.328 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -80.99 -25.21 37.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.146 . . . . 0.0 110.319 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.18 -28.77 18.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.557 1.16 . . . . 0.0 110.302 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 19.9 tt0 -70.95 -27.77 63.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 110.277 -179.961 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.33 -30.47 68.38 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.12 . . . . 0.0 110.332 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -90.06 -13.89 34.98 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.138 . . . . 0.0 109.299 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.18 4.69 22.39 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 109.33 179.975 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 2.8 m80 -90.51 -12.23 37.84 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.485 1.115 . . . . 0.0 109.593 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -89.97 -19.99 23.83 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 110.035 179.957 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -89.96 11.87 19.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 0.0 110.31 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -59.94 -56.19 24.76 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.48 1.112 . . . . 0.0 109.306 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -52.61 -179.56 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 0.0 109.33 179.952 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . 0.413 ' O ' ' HB3' ' A' ' 41' ' ' ALA . . . -85.41 56.43 3.95 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.547 1.155 . . . . 0.0 109.28 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . 0.413 ' HB3' ' O ' ' A' ' 40' ' ' ALA . . . 66.71 64.84 0.47 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.435 1.084 . . . . 0.0 109.293 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.447 ' O ' ' N ' ' A' ' 45' ' ' ALA . . . -110.32 -64.17 1.3 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.134 . . . . 0.0 109.313 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -48.55 -23.55 1.02 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.548 1.155 . . . . 0.0 109.298 179.96 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . 0.417 ' N ' ' C ' ' A' ' 42' ' ' ALA . 0.9 OUTLIER -95.35 -31.08 4.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.12 . . . . 0.0 109.266 -179.97 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 42' ' ' ALA . . . -40.51 -62.85 0.71 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.464 1.103 . . . . 0.0 109.257 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -56.0 -55.35 33.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.149 . . . . 0.0 109.296 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.659 ' C ' HG22 ' A' ' 48' ' ' THR . . . -63.64 -164.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.548 1.155 . . . . 0.0 109.333 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . 0.659 HG22 ' C ' ' A' ' 47' ' ' ALA . 0.1 OUTLIER 165.81 170.31 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 110.445 -179.995 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . 0.44 ' N ' ' OG1' ' A' ' 48' ' ' THR . . . -47.07 -27.59 1.41 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.481 1.113 . . . . 0.0 109.276 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 0.467 ' O ' HG23 ' A' ' 51' ' ' VAL . . . -84.83 50.03 1.84 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.562 1.164 . . . . 0.0 109.268 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 51' ' ' VAL . . . . . 0.626 ' O ' HG12 ' A' ' 51' ' ' VAL . 77.2 t -155.84 61.33 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 109.286 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -127.73 165.99 19.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 110.26 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -104.05 -78.83 1.28 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.496 1.122 . . . . 0.0 110.992 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 11.9 p -78.26 152.13 32.68 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.534 0.785 . . . . 0.0 110.415 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -138.09 -127.91 2.57 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.49 1.119 . . . . 0.0 110.991 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -177.16 90.63 0.08 OUTLIER Glycine 0 CA--C 1.529 0.964 0 N-CA-C 111.018 -0.833 . . . . 0.0 111.018 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 63.0 p -133.06 161.0 35.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.444 0.732 . . . . 0.0 110.016 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . -120.15 -98.51 1.71 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.506 1.129 . . . . 0.0 111.0 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -134.95 93.69 0.24 Allowed Glycine 0 CA--C 1.53 0.997 0 N-CA-C 110.96 -0.856 . . . . 0.0 110.96 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -87.97 -170.58 46.14 Favored Glycine 0 CA--C 1.53 1.009 0 N-CA-C 110.948 -0.861 . . . . 0.0 110.948 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 160.7 40.0 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.496 1.787 . . . . 0.0 111.049 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 62' ' ' HIS . . . . . . . . . . . . . 57.1 t-80 -152.25 -61.59 0.16 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 109.603 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 2.1 t-160 -169.27 85.06 0.14 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.586 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . 0.511 ' O ' ' CB ' ' A' ' 65' ' ' HIS . 2.8 m-70 -101.16 176.38 5.27 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.125 . . . . 0.0 109.596 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . 0.511 ' CB ' ' O ' ' A' ' 64' ' ' HIS . 7.7 t60 161.37 124.49 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.112 . . . . 0.0 109.584 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 10.4 pt20 -53.73 170.65 0.11 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 110.329 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 67' ' ' THR . . . . . 0.434 HG23 ' N ' ' A' ' 68' ' ' ARG . 10.5 t -57.17 -161.24 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 110.43 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . 0.434 ' N ' HG23 ' A' ' 67' ' ' THR . 0.3 OUTLIER 60.13 107.08 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 0.0 110.257 -180.0 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . -128.49 -77.87 0.22 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.478 1.111 . . . . 0.0 110.984 179.952 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -109.65 153.28 24.46 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.547 0.792 . . . . 0.0 109.328 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 2.4 t80 -59.26 128.55 37.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 111.038 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 2.7 t -73.59 123.02 23.18 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.54 1.15 . . . . 0.0 109.995 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 1.7 t -172.21 133.91 0.7 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.529 1.143 . . . . 0.0 109.994 -179.958 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 60.2 m-70 -73.24 84.44 1.38 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 0.0 109.628 179.975 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 1.9 p30 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.312 -179.985 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 30.7 mtp . . . . . 0 N--CA 1.453 -0.302 0 CA-C-O 120.499 0.19 . . . . 0.0 110.964 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -87.67 80.53 7.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.111 . . . . 0.0 110.252 -179.961 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . 0.728 HG22 ' H ' ' A' ' 4' ' ' ALA . 3.8 p -87.59 -178.06 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.436 1.085 . . . . 0.0 109.301 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . 0.728 ' H ' HG22 ' A' ' 3' ' ' VAL . . . -81.66 84.12 6.89 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.321 179.955 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -53.27 145.47 13.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 111.027 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.709 HG22 ' H ' ' A' ' 7' ' ' SER . 1.7 p -74.68 -168.39 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 109.346 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . 0.709 ' H ' HG22 ' A' ' 6' ' ' VAL . 92.6 p 44.07 83.17 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.489 1.118 . . . . 0.0 109.963 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -73.32 74.77 1.35 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.123 . . . . 0.0 109.324 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 9.0 tp10 -67.42 154.47 41.3 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.113 . . . . 0.0 110.3 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 63.5 p -94.05 106.6 18.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.545 1.153 . . . . 0.0 110.005 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 9.8 m -167.77 166.17 13.79 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 109.969 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 84.4 143.85 6.16 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.502 1.126 . . . . 0.0 111.013 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER 64.35 85.61 0.13 Allowed 'General case' 0 C--N 1.325 -0.5 0 N-CA-C 108.296 -1.001 . . . . 0.0 108.296 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.5 m-20 -92.92 24.31 3.74 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.106 . . . . 0.0 109.282 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 19.6 m -142.64 74.99 1.47 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.496 1.122 . . . . 0.0 110.051 180.0 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 11.7 t-160 -175.83 60.68 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.542 1.151 . . . . 0.0 109.59 -179.935 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 7.3 mmt -90.01 112.82 54.5 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.509 1.13 . . . . 0.0 111.017 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.0 170.14 21.08 Favored 'Trans proline' 0 C--N 1.359 1.124 0 O-C-N 124.538 1.81 . . . . 0.0 110.981 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' TYR . . . . . 0.477 ' CD2' ' O ' ' A' ' 19' ' ' TYR . 46.3 p90 -39.94 118.8 0.92 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.12 . . . . 0.0 110.975 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . 0.437 ' O ' ' N ' ' A' ' 23' ' ' ALA . . . -158.72 -106.31 0.22 Allowed Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.52 1.137 . . . . 0.0 110.962 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -42.96 -30.93 0.45 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.491 0.76 . . . . 0.0 111.045 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -66.5 -46.6 75.74 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.502 1.126 . . . . 0.0 109.314 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . 0.437 ' N ' ' O ' ' A' ' 20' ' ' GLY . . . -76.97 -5.33 48.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.276 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 26.3 mm-40 -88.96 -1.83 58.29 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.144 . . . . 0.0 110.282 -179.958 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.9 -20.4 61.96 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.509 1.131 . . . . 0.0 109.295 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.27 -31.16 65.52 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 110.269 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.12 -30.96 68.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.45 1.094 . . . . 0.0 109.29 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 5.1 ttt180 -61.92 -30.95 71.24 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.501 1.125 . . . . 0.0 110.316 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -80.94 -25.24 37.58 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 0.0 110.31 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.22 -28.78 18.63 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.533 1.146 . . . . 0.0 110.275 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 2.1 mt-10 -66.86 -19.97 65.83 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.468 1.105 . . . . 0.0 110.302 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.2 ttp85 -59.39 -30.05 68.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 110.33 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -88.61 -13.78 39.12 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.516 1.135 . . . . 0.0 109.289 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.26 4.75 22.42 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 109.285 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -90.51 -12.21 37.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 109.597 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -89.99 -20.03 23.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.444 1.09 . . . . 0.0 109.983 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 1.2 tpt85 -89.64 11.87 18.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.143 . . . . 0.0 110.268 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -88.69 -59.97 2.09 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.475 1.109 . . . . 0.0 109.297 -179.96 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -89.91 -177.94 5.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 0.0 109.261 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -60.99 -55.4 33.38 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.477 1.111 . . . . 0.0 109.292 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . 59.4 61.45 2.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 109.305 -179.955 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.447 ' O ' ' N ' ' A' ' 45' ' ' ALA . . . -117.21 -65.88 1.14 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.491 1.119 . . . . 0.0 109.308 179.963 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -48.63 -23.5 1.03 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.464 1.103 . . . . 0.0 109.311 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . 0.414 ' N ' ' C ' ' A' ' 42' ' ' ALA . 0.9 OUTLIER -95.1 -31.15 4.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.298 179.965 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 42' ' ' ALA . . . -44.81 -54.97 5.78 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.562 1.164 . . . . 0.0 109.338 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -60.51 -56.05 26.09 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.48 1.112 . . . . 0.0 109.273 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.403 ' O ' ' N ' ' A' ' 49' ' ' ALA . . . -61.43 -167.77 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.136 . . . . 0.0 109.308 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 34.5 m 67.69 -73.14 0.08 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 0.0 110.415 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . 0.403 ' N ' ' O ' ' A' ' 47' ' ' ALA . . . -43.88 162.22 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.474 1.109 . . . . 0.0 109.295 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -84.84 50.02 1.84 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.532 1.145 . . . . 0.0 109.276 180.0 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 51' ' ' VAL . . . . . 0.744 HG13 ' O ' ' A' ' 51' ' ' VAL . 3.5 p -127.64 52.23 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.513 1.133 . . . . 0.0 109.305 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -135.99 171.38 14.55 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.55 1.156 . . . . 0.0 110.307 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -149.86 67.31 0.36 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.525 1.141 . . . . 0.0 110.998 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 18.3 m -69.67 158.69 34.88 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 0.785 . . . . 0.0 110.388 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . 109.5 -77.88 0.23 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.539 1.149 . . . . 0.0 110.995 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -106.09 60.23 0.38 Allowed Glycine 0 CA--C 1.53 0.996 0 N-CA-C 110.977 -0.849 . . . . 0.0 110.977 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 19.2 p -115.17 97.42 6.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.505 0.768 . . . . 0.0 109.985 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . 154.74 -107.32 0.32 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.489 1.118 . . . . 0.0 111.044 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 129.99 -110.37 1.04 Allowed Glycine 0 CA--C 1.53 1.026 0 N-CA-C 111.003 -0.839 . . . . 0.0 111.003 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 76.13 92.08 0.21 Allowed Glycine 0 CA--C 1.53 1.012 0 N-CA-C 111.019 -0.832 . . . . 0.0 111.019 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 158.12 42.53 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.512 1.796 . . . . 0.0 110.978 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 62' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -92.22 158.4 16.16 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 0.0 109.609 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 29.5 t60 -39.89 114.28 0.42 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.486 1.116 . . . . 0.0 109.565 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . 0.516 ' O ' ' CB ' ' A' ' 65' ' ' HIS . 2.4 p-80 -97.28 -62.02 1.31 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 109.633 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . 0.516 ' CB ' ' O ' ' A' ' 64' ' ' HIS . 0.0 OUTLIER 161.39 146.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.514 1.133 . . . . 0.0 109.585 179.966 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 2.9 tt0 -92.31 176.1 6.6 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.098 . . . . 0.0 110.263 -179.969 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 2.6 m -59.68 170.67 1.04 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.496 1.122 . . . . 0.0 110.404 179.956 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 15.5 ptm180 -62.56 147.67 48.36 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 110.281 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . 163.26 113.05 0.29 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.447 1.092 . . . . 0.0 110.977 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -130.55 157.33 42.98 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.501 0.765 . . . . 0.0 109.315 179.949 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 11.2 t80 -149.46 106.61 3.59 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.493 1.12 . . . . 0.0 111.034 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 23.9 p -162.62 137.28 6.64 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 1.128 . . . . 0.0 109.991 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 11.8 p -49.88 105.75 0.1 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 109.976 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 3.4 t-160 -165.72 81.49 0.31 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.539 1.149 . . . . 0.0 109.62 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 1.9 p30 . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.459 1.099 . . . . 0.0 109.289 179.978 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.1 ttt . . . . . 0 N--CA 1.453 -0.29 0 CA-C-O 120.497 0.189 . . . . 0.0 110.986 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -159.35 108.18 1.84 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 110.306 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 38.6 t -123.0 159.11 27.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 109.322 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -41.89 118.1 1.06 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.466 1.104 . . . . 0.0 109.316 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 3.7 mtt -84.43 116.96 23.35 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.456 1.098 . . . . 0.0 110.982 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.712 HG22 ' H ' ' A' ' 7' ' ' SER . 1.7 p -103.88 -168.49 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.495 1.122 . . . . 0.0 109.307 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . 0.712 ' H ' HG22 ' A' ' 6' ' ' VAL . 0.4 OUTLIER -144.22 133.31 22.86 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 110.035 179.946 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -83.5 105.03 14.11 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.462 1.101 . . . . 0.0 109.286 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 9.1 tt0 -162.26 153.2 17.6 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.441 1.088 . . . . 0.0 110.308 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 61.39 166.67 0.1 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.481 1.113 . . . . 0.0 110.049 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 9.9 m 62.22 95.28 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.561 1.163 . . . . 0.0 110.013 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 138.7 -97.87 0.24 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.522 1.139 . . . . 0.0 110.968 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -177.57 71.44 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 108.336 -0.987 . . . . 0.0 108.336 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -101.14 24.36 9.54 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.515 1.134 . . . . 0.0 109.301 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -146.41 85.18 1.65 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.46 1.1 . . . . 0.0 110.008 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 20.8 t-80 -162.44 59.17 0.22 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 109.64 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 2.3 ptt? -41.7 153.37 0.27 Allowed Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.502 1.126 . . . . 0.0 111.01 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -162.88 0.16 Allowed 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.52 1.8 . . . . 0.0 110.976 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 22.5 m-85 -66.03 176.45 1.68 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.52 1.138 . . . . 0.0 111.029 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 81.89 -3.23 80.84 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.521 1.138 . . . . 0.0 110.997 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 12.9 p90 -76.2 -7.92 55.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 0.773 . . . . 0.0 110.964 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -75.27 -27.14 59.29 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 109.366 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -89.89 15.75 9.36 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.515 1.134 . . . . 0.0 109.287 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 2.7 tp-100 -84.2 -1.7 55.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.14 . . . . 0.0 110.321 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.77 -20.59 61.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.303 -179.957 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.04 -31.37 66.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.119 . . . . 0.0 110.298 179.945 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.436 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -69.88 -31.08 68.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.497 1.123 . . . . 0.0 109.33 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.86 -30.98 71.22 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.118 . . . . 0.0 110.295 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -80.96 -25.18 37.54 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.112 . . . . 0.0 110.273 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.21 -28.75 18.66 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.594 1.183 . . . . 0.0 110.263 -179.943 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.436 ' N ' ' O ' ' A' ' 27' ' ' ALA . 13.6 mt-10 -75.88 -27.4 57.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.498 1.124 . . . . 0.0 110.284 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.35 -30.3 68.28 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.113 . . . . 0.0 110.311 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -90.02 -13.81 35.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 1.124 . . . . 0.0 109.309 179.957 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.37 4.81 22.47 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 109.25 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 26.6 t60 -90.5 -12.29 37.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.12 . . . . 0.0 109.57 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -90.04 -19.68 24.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.439 1.087 . . . . 0.0 110.027 179.959 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -88.45 11.87 15.84 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.142 . . . . 0.0 110.346 179.964 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -61.21 -62.63 1.7 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 109.315 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -89.79 63.57 6.15 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.469 1.106 . . . . 0.0 109.302 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . 0.448 ' O ' ' N ' ' A' ' 42' ' ' ALA . . . -64.96 -62.83 1.32 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.441 1.088 . . . . 0.0 109.294 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . 0.416 ' C ' ' O ' ' A' ' 40' ' ' ALA . . . -38.95 98.04 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.458 1.099 . . . . 0.0 109.341 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 40' ' ' ALA . . . -103.39 -74.64 0.63 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 109.249 -179.941 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -54.2 -19.6 5.44 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.33 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . 0.409 HG12 ' HB1' ' A' ' 41' ' ' ALA . 0.9 OUTLIER -90.29 -30.39 5.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 109.305 179.999 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -41.98 -54.5 3.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.111 . . . . 0.0 109.325 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -60.75 -52.71 63.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.467 1.104 . . . . 0.0 109.289 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -57.42 -176.58 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.099 . . . . 0.0 109.307 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 45.9 p 39.69 59.63 1.81 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.124 . . . . 0.0 110.429 -179.96 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -48.71 130.41 17.5 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 109.302 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -84.91 50.1 1.86 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.435 1.085 . . . . 0.0 109.249 -179.956 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 51' ' ' VAL . . . . . 0.475 ' O ' HG12 ' A' ' 51' ' ' VAL . 58.3 t -139.69 56.51 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.518 1.136 . . . . 0.0 109.273 179.92 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 4.9 tm-20 -123.0 145.99 48.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 110.27 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 161.23 78.41 0.03 OUTLIER Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.473 1.108 . . . . 0.0 111.023 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 11.3 t -97.9 152.79 18.85 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.546 0.792 . . . . 0.0 110.384 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -166.22 -165.79 24.17 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.519 1.137 . . . . 0.0 110.979 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 138.8 165.88 10.42 Favored Glycine 0 CA--C 1.53 0.983 0 N-CA-C 111.015 -0.834 . . . . 0.0 111.015 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -145.72 139.57 26.6 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.499 0.764 . . . . 0.0 110.046 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . -151.03 144.74 12.12 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.554 1.158 . . . . 0.0 110.962 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 160.5 162.31 12.34 Favored Glycine 0 CA--C 1.53 0.999 0 N-CA-C 110.995 -0.842 . . . . 0.0 110.995 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 131.07 -169.39 21.67 Favored Glycine 0 CA--C 1.53 0.987 0 N-CA-C 110.99 -0.844 . . . . 0.0 110.99 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.96 166.09 29.97 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.491 1.785 . . . . 0.0 111.008 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 62' ' ' HIS . . . . . . . . . . . . . 6.7 t60 -126.89 -60.7 1.21 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 0.0 109.591 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -39.86 -65.83 0.36 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.521 1.138 . . . . 0.0 109.586 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . 0.52 ' O ' ' CB ' ' A' ' 65' ' ' HIS . 0.0 OUTLIER 42.23 76.29 0.08 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.455 1.097 . . . . 0.0 109.555 179.975 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . 0.52 ' CB ' ' O ' ' A' ' 64' ' ' HIS . 3.7 t60 161.4 163.31 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.465 1.103 . . . . 0.0 109.59 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . 0.482 ' N ' ' CG ' ' A' ' 65' ' ' HIS . 50.4 tt0 58.05 159.86 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.138 . . . . 0.0 110.329 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 67' ' ' THR . . . . . 0.513 HG22 ' N ' ' A' ' 68' ' ' ARG . 23.5 m -159.65 171.47 19.53 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.112 . . . . 0.0 110.393 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . 0.513 ' N ' HG22 ' A' ' 67' ' ' THR . 0.0 OUTLIER -64.25 134.79 55.43 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.481 1.113 . . . . 0.0 110.329 179.997 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . -160.05 -78.98 0.03 OUTLIER Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.494 1.121 . . . . 0.0 110.996 -179.946 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . 62.02 69.86 0.61 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 0.761 . . . . 0.0 109.253 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 8.9 m-85 -119.48 156.41 30.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 111.028 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 38.3 m -126.95 -60.62 1.21 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.501 1.125 . . . . 0.0 109.993 179.979 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -173.1 149.0 1.78 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.476 1.11 . . . . 0.0 110.006 -179.971 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 3.8 t60 45.5 66.76 0.85 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.141 . . . . 0.0 109.546 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.122 . . . . 0.0 109.325 179.934 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.298 0 CA-C-O 120.505 0.193 . . . . 0.0 110.989 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -42.66 152.02 0.11 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 110.279 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . 0.72 HG22 ' H ' ' A' ' 4' ' ' ALA . 3.8 p -83.14 -178.04 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.55 1.156 . . . . 0.0 109.323 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . 0.72 ' H ' HG22 ' A' ' 3' ' ' VAL . . . -84.91 145.96 27.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.439 1.087 . . . . 0.0 109.298 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 2.4 ttp -110.54 88.91 2.88 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 111.042 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 4.0 t -128.64 162.8 34.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.123 . . . . 0.0 109.331 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 60.1 p -110.65 117.19 32.82 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.486 1.117 . . . . 0.0 109.992 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -83.42 86.48 7.07 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 0.0 109.323 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 8.3 tt0 -71.34 155.18 40.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.568 1.168 . . . . 0.0 110.274 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 87.8 p -135.16 169.3 17.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 110.024 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 53.5 p -102.74 138.79 39.16 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 110.036 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 154.3 -65.48 0.33 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.496 1.122 . . . . 0.0 110.984 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER 57.53 65.75 1.28 Allowed 'General case' 0 C--N 1.325 -0.464 0 N-CA-C 108.263 -1.014 . . . . 0.0 108.263 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.5 m-20 -93.18 24.32 3.88 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.529 1.143 . . . . 0.0 109.282 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 2.2 t -178.2 90.84 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 0.0 109.993 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 7.2 p80 -108.88 57.34 0.61 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 0.0 109.63 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -76.05 152.02 84.2 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 110.986 -179.945 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 76.87 3.28 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.516 1.798 . . . . 0.0 110.999 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 7.2 t80 -89.56 137.62 32.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.116 . . . . 0.0 110.963 -179.966 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -158.76 -106.26 0.22 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.543 1.152 . . . . 0.0 110.967 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 74.7 m-85 -84.35 45.73 1.15 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.442 0.731 . . . . 0.0 111.008 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -86.62 -65.34 1.02 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.125 . . . . 0.0 109.291 -179.943 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -79.29 -5.31 54.15 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.445 1.091 . . . . 0.0 109.286 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -89.73 -1.87 58.11 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.535 1.147 . . . . 0.0 110.328 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.74 -20.46 61.3 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.48 1.113 . . . . 0.0 109.299 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -72.26 -31.15 65.52 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 110.285 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.44 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -70.11 -30.96 68.29 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 109.332 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.98 -30.9 71.25 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.517 1.135 . . . . 0.0 110.289 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -80.99 -25.17 37.48 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 110.35 179.949 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 4.5 mtt85 -90.23 -28.78 18.62 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.521 1.138 . . . . 0.0 110.282 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.44 ' N ' ' O ' ' A' ' 27' ' ' ALA . 14.9 mt-10 -56.71 -28.11 60.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.474 1.109 . . . . 0.0 110.28 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.3 -30.68 68.51 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 110.267 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -90.0 -13.91 35.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.108 . . . . 0.0 109.292 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.25 4.76 22.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.115 . . . . 0.0 109.299 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 3.4 m80 -90.48 -12.29 37.75 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.592 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -89.99 -20.0 23.79 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 110.053 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.99 11.98 18.95 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.558 1.161 . . . . 0.0 110.29 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -66.97 -55.34 14.92 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.528 1.142 . . . . 0.0 109.269 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -46.81 107.85 0.12 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.101 . . . . 0.0 109.301 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . 0.417 ' O ' ' C ' ' A' ' 41' ' ' ALA . . . -88.34 60.82 5.89 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.442 1.089 . . . . 0.0 109.314 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . 0.42 ' O ' ' N ' ' A' ' 45' ' ' ALA . . . -38.76 -47.36 1.37 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.309 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.452 ' O ' ' N ' ' A' ' 45' ' ' ALA . . . -53.63 -54.37 38.69 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 109.299 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 43' ' ' ALA . . . . . 0.408 ' N ' ' O ' ' A' ' 40' ' ' ALA . . . -47.58 -24.22 0.83 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.501 1.125 . . . . 0.0 109.294 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . 0.517 ' HA ' ' HB3' ' A' ' 47' ' ' ALA . 0.9 OUTLIER -96.88 -31.18 3.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.307 179.993 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . 0.452 ' N ' ' O ' ' A' ' 42' ' ' ALA . . . -40.7 -56.62 2.1 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.475 1.109 . . . . 0.0 109.292 -179.935 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -66.73 -45.4 78.77 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.13 . . . . 0.0 109.324 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.517 ' HB3' ' HA ' ' A' ' 44' ' ' VAL . . . -61.16 -167.42 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.468 1.105 . . . . 0.0 109.284 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . 0.401 ' C ' ' O ' ' A' ' 47' ' ' ALA . 6.6 t 38.74 47.77 1.22 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.547 1.154 . . . . 0.0 110.368 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -40.8 144.55 0.26 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.542 1.151 . . . . 0.0 109.3 179.969 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -84.86 50.02 1.84 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 109.305 -179.969 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 51' ' ' VAL . . . . . 0.724 ' O ' HG12 ' A' ' 51' ' ' VAL . 53.2 t -144.45 58.13 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 109.271 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 22.1 tt0 -114.35 161.91 17.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.52 1.138 . . . . 0.0 110.311 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 160.87 79.96 0.03 OUTLIER Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.525 1.14 . . . . 0.0 111.047 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 2.0 t -106.61 56.94 0.65 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.526 0.78 . . . . 0.0 110.37 -179.948 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -129.74 -84.15 0.35 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.511 1.132 . . . . 0.0 111.009 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 172.87 -117.84 0.68 Allowed Glycine 0 CA--C 1.53 0.973 0 N-CA-C 110.991 -0.843 . . . . 0.0 110.991 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 43.4 p -174.33 169.18 3.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.452 0.737 . . . . 0.0 109.968 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . -65.35 -160.45 0.6 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.564 1.165 . . . . 0.0 111.013 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -129.55 -175.37 14.02 Favored Glycine 0 CA--C 1.531 1.032 0 N-CA-C 111.022 -0.831 . . . . 0.0 111.022 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -116.39 162.24 12.72 Favored Glycine 0 CA--C 1.53 1.013 0 N-CA-C 111.018 -0.833 . . . . 0.0 111.018 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 81.35 2.22 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.553 1.818 . . . . 0.0 111.037 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 62' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -70.98 166.42 21.32 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.5 1.125 . . . . 0.0 109.582 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 20.7 m-70 -41.33 138.28 1.26 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 109.579 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 66.1 t60 -86.24 -60.72 1.92 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 109.633 179.954 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 80.0 m-70 63.58 90.79 0.08 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 109.598 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 2.5 tt0 -61.9 176.99 0.48 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 0.0 110.295 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -65.7 139.94 58.42 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.545 1.153 . . . . 0.0 110.367 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -47.57 164.21 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 110.286 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . -73.24 -106.13 0.07 OUTLIER Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.478 1.112 . . . . 0.0 110.978 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -171.47 66.38 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 0.765 . . . . 0.0 109.264 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 9.9 p90 -41.97 153.75 0.06 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 111.002 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 9.1 m 61.64 157.9 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.469 1.105 . . . . 0.0 110.006 179.958 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 2.5 t -165.26 95.61 0.67 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.123 . . . . 0.0 109.992 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 4.5 p80 -68.55 120.22 14.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.438 1.086 . . . . 0.0 109.577 -179.966 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 6.1 t0 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 109.316 -179.994 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 34.3 ttp . . . . . 0 N--CA 1.453 -0.317 0 CA-C-O 120.464 0.173 . . . . 0.0 111.023 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 2.3 tt0 -60.71 134.42 57.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 110.293 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 2.6 t -99.01 149.96 5.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.108 . . . . 0.0 109.31 179.96 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -44.65 155.12 0.11 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.529 1.143 . . . . 0.0 109.33 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 2.3 ttt -113.53 146.82 39.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.45 1.094 . . . . 0.0 111.02 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.717 HG22 ' H ' ' A' ' 7' ' ' SER . 1.7 p -79.48 -168.46 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 109.257 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . 0.717 ' H ' HG22 ' A' ' 6' ' ' VAL . 0.4 OUTLIER 66.9 105.99 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.537 1.148 . . . . 0.0 109.956 179.965 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.407 ' O ' ' O ' ' A' ' 9' ' ' GLU . . . -76.84 92.17 3.6 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.114 . . . . 0.0 109.322 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . 0.495 ' CG ' ' N ' ' A' ' 10' ' ' SER . 25.3 tt0 57.06 159.76 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.444 1.09 . . . . 0.0 110.303 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . 0.495 ' N ' ' CG ' ' A' ' 9' ' ' GLU . 13.1 t -166.38 143.75 5.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.468 1.105 . . . . 0.0 110.022 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER 179.43 114.95 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.526 1.141 . . . . 0.0 110.018 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -169.51 -58.81 0.03 OUTLIER Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.51 1.131 . . . . 0.0 111.028 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 1.8 t 72.31 65.43 0.13 Allowed 'General case' 0 C--N 1.325 -0.459 0 N-CA-C 108.29 -1.004 . . . . 0.0 108.29 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -97.8 24.31 7.0 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.514 1.134 . . . . 0.0 109.379 179.944 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 12.6 p -119.29 70.7 0.84 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.442 1.089 . . . . 0.0 110.052 179.957 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -123.68 62.15 1.06 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.453 1.096 . . . . 0.0 109.578 -179.947 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 3.1 mtt -50.87 157.34 1.39 Allowed Pre-proline 0 C--N 1.326 -0.448 0 O-C-N 124.489 1.118 . . . . 0.0 110.983 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 -178.05 3.9 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.51 1.795 . . . . 0.0 111.018 180.0 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 5.0 t80 -38.61 107.81 0.07 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.537 1.148 . . . . 0.0 111.013 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -158.73 -106.29 0.22 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.505 1.128 . . . . 0.0 110.996 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 63.7 m-85 -84.35 45.8 1.15 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.485 0.756 . . . . 0.0 111.028 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -74.16 -54.87 6.86 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 0.0 109.263 -179.963 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -89.93 15.87 9.19 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.496 1.123 . . . . 0.0 109.353 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 10.7 mm-40 -87.16 -1.89 58.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.453 1.096 . . . . 0.0 110.292 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.68 -20.46 61.01 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.12 . . . . 0.0 109.332 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -72.25 -31.2 65.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 0.0 110.27 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.401 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -70.04 -30.96 68.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 109.322 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.98 -30.95 71.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.132 . . . . 0.0 110.303 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 8.4 mt-10 -80.99 -25.2 37.45 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.588 1.18 . . . . 0.0 110.297 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 6.4 mtt180 -90.19 -28.78 18.66 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.135 . . . . 0.0 110.32 179.955 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.401 ' N ' ' O ' ' A' ' 27' ' ' ALA . 18.3 mt-10 -66.19 -27.41 67.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.464 1.103 . . . . 0.0 110.296 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.9 mtt180 -59.42 -30.34 68.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 110.277 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -90.08 -13.86 34.99 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.474 1.109 . . . . 0.0 109.307 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.18 4.69 22.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.58 1.175 . . . . 0.0 109.34 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 3.5 t-160 -90.49 -12.22 37.93 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 109.586 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 3.1 m -90.07 -19.92 23.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 109.973 -179.968 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 2.8 ttm180 -90.02 11.97 19.06 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.463 1.102 . . . . 0.0 110.285 179.955 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -84.04 -58.31 2.83 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.516 1.135 . . . . 0.0 109.331 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -66.31 155.94 35.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.455 1.097 . . . . 0.0 109.266 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . 0.458 ' O ' ' N ' ' A' ' 42' ' ' ALA . . . -88.87 -65.42 1.02 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.462 1.102 . . . . 0.0 109.344 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . 0.519 ' O ' ' HB2' ' A' ' 45' ' ' ALA . . . -38.99 98.0 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.461 1.101 . . . . 0.0 109.27 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.458 ' N ' ' O ' ' A' ' 40' ' ' ALA . . . -101.93 -75.49 0.59 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.562 1.164 . . . . 0.0 109.258 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -54.2 -19.6 5.43 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 109.281 -179.941 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . 0.492 HG12 ' HB1' ' A' ' 41' ' ' ALA . 0.9 OUTLIER -91.1 -30.53 4.85 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.489 1.118 . . . . 0.0 109.311 179.989 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . 0.519 ' HB2' ' O ' ' A' ' 41' ' ' ALA . . . -43.34 -60.27 1.77 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.484 1.115 . . . . 0.0 109.318 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -66.0 -57.21 8.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 0.0 109.266 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -58.68 -170.66 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.301 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 46.7 m 62.75 62.75 1.04 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 110.397 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -49.23 134.31 18.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 109.298 179.96 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -84.84 50.03 1.84 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.485 1.116 . . . . 0.0 109.322 179.941 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 51' ' ' VAL . . . . . 0.743 HG13 ' O ' ' A' ' 51' ' ' VAL . 3.5 p -127.65 52.23 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.506 1.129 . . . . 0.0 109.333 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 32.5 tt0 -41.5 143.76 0.44 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 0.0 110.274 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . 0.401 ' C ' ' HG1' ' A' ' 54' ' ' THR . . . 81.2 92.98 0.49 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.503 1.127 . . . . 0.0 110.955 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 54' ' ' THR . . . . . 0.401 ' HG1' ' C ' ' A' ' 53' ' ' GLY . 63.5 m -154.0 142.7 20.9 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 0.78 . . . . 0.0 110.376 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . 113.48 149.74 10.4 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.487 1.117 . . . . 0.0 110.998 179.961 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 139.68 106.63 0.69 Allowed Glycine 0 CA--C 1.529 0.968 0 N-CA-C 110.997 -0.841 . . . . 0.0 110.997 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -179.93 143.65 0.18 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.456 0.739 . . . . 0.0 109.987 179.954 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . -148.79 179.5 25.56 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.527 1.142 . . . . 0.0 111.0 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -122.67 -142.42 6.18 Favored Glycine 0 CA--C 1.53 1.007 0 N-CA-C 110.95 -0.86 . . . . 0.0 110.95 -179.959 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -148.53 -174.2 20.02 Favored Glycine 0 CA--C 1.529 0.951 0 N-CA-C 111.018 -0.833 . . . . 0.0 111.018 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.01 167.3 27.33 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.454 1.765 . . . . 0.0 110.96 -179.964 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 62' ' ' HIS . . . . . 0.403 ' O ' ' C ' ' A' ' 63' ' ' HIS . 1.8 t-160 -92.4 69.96 5.07 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.518 1.136 . . . . 0.0 109.567 -179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 63' ' ' HIS . . . . . 0.403 ' C ' ' O ' ' A' ' 62' ' ' HIS . 0.0 OUTLIER -39.82 155.01 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 109.622 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . 0.536 ' O ' ' CG ' ' A' ' 65' ' ' HIS . 86.4 t60 59.42 102.96 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 0.0 109.609 179.978 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . 0.536 ' CG ' ' O ' ' A' ' 64' ' ' HIS . 0.9 OUTLIER 161.41 93.96 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.52 1.137 . . . . 0.0 109.608 -179.973 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -120.3 178.6 4.58 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.14 . . . . 0.0 110.276 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 67' ' ' THR . . . . . 0.5 HG22 ' H ' ' A' ' 68' ' ' ARG . 21.9 m -59.6 174.34 0.46 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 0.0 110.421 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . 0.5 ' H ' HG22 ' A' ' 67' ' ' THR . 5.5 ttt180 59.23 102.67 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.522 1.138 . . . . 0.0 110.305 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . -129.46 58.94 0.7 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.471 1.107 . . . . 0.0 111.04 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -172.07 100.15 0.17 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 0.77 . . . . 0.0 109.279 -179.971 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 35.1 p90 -98.52 42.38 1.1 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 0.0 110.984 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 37.6 m -109.56 158.77 17.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 110.004 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 62.57 130.45 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.107 . . . . 0.0 110.028 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 10.1 m170 -106.17 126.02 51.71 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.516 1.135 . . . . 0.0 109.637 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.512 1.132 . . . . 0.0 109.306 -179.946 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 CA-C-O 120.505 0.193 . . . . 0.0 111.01 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 1.3 pt-20 -48.83 170.27 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.477 1.111 . . . . 0.0 110.302 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . 0.421 HG12 ' N ' ' A' ' 4' ' ' ALA . 59.1 t -83.91 161.47 3.28 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.476 1.11 . . . . 0.0 109.263 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . 0.421 ' N ' HG12 ' A' ' 3' ' ' VAL . . . -67.26 89.8 0.21 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.496 1.123 . . . . 0.0 109.239 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -153.49 85.67 1.2 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.533 1.146 . . . . 0.0 110.985 179.946 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.702 HG22 ' H ' ' A' ' 7' ' ' SER . 1.7 p -104.86 -168.47 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.324 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . 0.702 ' H ' HG22 ' A' ' 6' ' ' VAL . 10.2 m -161.53 83.19 0.61 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.143 . . . . 0.0 109.965 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -74.96 68.22 1.77 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.498 1.124 . . . . 0.0 109.265 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 6.6 tt0 -162.12 157.23 23.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 110.269 179.957 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 2.4 m -122.21 77.98 1.45 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 0.0 110.007 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 176.54 109.1 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.513 1.133 . . . . 0.0 110.016 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -105.07 -124.58 5.42 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.509 1.131 . . . . 0.0 111.025 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 2.4 t -160.64 67.0 0.32 Allowed 'General case' 0 C--N 1.324 -0.51 0 N-CA-C 108.298 -1.001 . . . . 0.0 108.298 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -110.25 24.3 13.18 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.525 1.141 . . . . 0.0 109.266 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -177.47 100.42 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.114 . . . . 0.0 109.975 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 4.2 p80 -109.52 55.88 0.63 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.498 1.123 . . . . 0.0 109.59 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . 0.473 ' N ' ' CD ' ' A' ' 18' ' ' PRO . 2.7 mtp -70.64 -51.99 11.37 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.519 1.137 . . . . 0.0 110.96 -179.972 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' PRO . . . . . 0.473 ' CD ' ' N ' ' A' ' 17' ' ' MET . 18.2 Cg_endo -75.02 177.75 8.19 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.486 1.782 . . . . 0.0 111.007 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 6.0 m-85 -53.42 169.45 0.12 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.118 . . . . 0.0 111.018 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -158.67 -106.3 0.22 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.476 1.11 . . . . 0.0 111.003 180.0 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' TYR . . . . . 0.448 ' O ' ' NE2' ' A' ' 24' ' ' GLN . 3.9 m-85 -55.42 -20.27 11.79 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.469 0.747 . . . . 0.0 111.01 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -82.58 -15.5 51.97 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.465 1.103 . . . . 0.0 109.267 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -90.05 16.3 8.6 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.573 1.171 . . . . 0.0 109.284 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . 0.448 ' NE2' ' O ' ' A' ' 21' ' ' TYR . 0.4 OUTLIER -75.09 -1.88 24.96 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.556 1.16 . . . . 0.0 110.296 179.981 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.5 -20.36 59.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.117 . . . . 0.0 109.275 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.8 ttm180 -72.38 -31.12 65.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.534 1.146 . . . . 0.0 110.319 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.413 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -70.21 -30.88 68.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.116 . . . . 0.0 109.303 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.0 -31.02 71.35 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 0.0 110.286 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -80.92 -25.21 37.64 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.553 1.158 . . . . 0.0 110.261 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -90.17 -28.87 18.62 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 110.295 -179.966 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.413 ' N ' ' O ' ' A' ' 27' ' ' ALA . 0.3 OUTLIER -58.24 -26.11 62.51 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.441 1.088 . . . . 0.0 110.285 179.988 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.45 -30.02 68.21 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.466 1.104 . . . . 0.0 110.302 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -89.91 -13.8 35.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 109.277 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.27 4.76 22.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.112 . . . . 0.0 109.29 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -90.51 -12.23 37.85 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 109.614 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 37.2 m -89.99 -19.94 23.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 110.037 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.09 11.89 17.23 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 0.0 110.322 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -89.97 54.3 2.78 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.521 1.138 . . . . 0.0 109.309 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -41.15 133.39 2.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.14 . . . . 0.0 109.342 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . 0.447 ' O ' ' N ' ' A' ' 42' ' ' ALA . . . -40.79 -63.19 0.69 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.538 1.149 . . . . 0.0 109.291 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . 0.421 ' C ' ' O ' ' A' ' 40' ' ' ALA . . . -39.01 98.02 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.526 1.141 . . . . 0.0 109.277 -179.973 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 40' ' ' ALA . . . -104.92 -74.67 0.64 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.45 1.094 . . . . 0.0 109.314 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -54.38 -19.52 5.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.446 1.091 . . . . 0.0 109.301 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . 0.508 ' HA ' ' HB3' ' A' ' 47' ' ' ALA . 0.9 OUTLIER -90.81 -30.5 4.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 109.342 179.977 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -42.88 -56.18 3.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 109.282 -179.96 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -70.37 -49.54 48.12 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.547 1.154 . . . . 0.0 109.281 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.508 ' HB3' ' HA ' ' A' ' 44' ' ' VAL . . . -58.64 178.52 0.11 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 109.299 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . 0.704 ' O ' HG23 ' A' ' 48' ' ' THR . 1.1 t 38.79 32.0 0.05 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.429 1.081 . . . . 0.0 110.414 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -48.13 -83.3 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.533 1.146 . . . . 0.0 109.289 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -84.9 50.11 1.86 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.138 . . . . 0.0 109.268 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 51' ' ' VAL . . . . . 0.6 ' O ' HG12 ' A' ' 51' ' ' VAL . 72.0 t -152.14 61.34 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.292 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 1.7 tt0 -108.5 -179.48 3.89 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.546 1.154 . . . . 0.0 110.262 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -49.33 -63.09 4.26 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.471 1.107 . . . . 0.0 111.021 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 11.4 p 38.9 59.44 1.61 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 0.775 . . . . 0.0 110.401 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -132.48 62.36 0.64 Allowed Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.497 1.123 . . . . 0.0 111.02 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -139.45 -154.09 6.26 Favored Glycine 0 CA--C 1.53 1.002 0 N-CA-C 110.985 -0.846 . . . . 0.0 110.985 -179.928 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 75.0 m -131.07 155.91 46.09 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 0.776 . . . . 0.0 109.952 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . -163.18 100.83 0.18 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.485 1.115 . . . . 0.0 111.013 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 151.17 163.98 11.76 Favored Glycine 0 CA--C 1.53 1.012 0 N-CA-C 110.961 -0.856 . . . . 0.0 110.961 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -169.85 164.05 37.49 Favored Glycine 0 CA--C 1.53 0.979 0 N-CA-C 110.979 -0.848 . . . . 0.0 110.979 -179.957 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 -178.68 4.34 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.488 1.783 . . . . 0.0 111.002 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 62' ' ' HIS . . . . . . . . . . . . . 4.4 t-80 -133.51 123.14 24.68 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 0.0 109.573 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 3.4 t-80 -39.79 147.11 0.09 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.479 1.112 . . . . 0.0 109.613 179.956 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . 0.509 ' O ' ' CB ' ' A' ' 65' ' ' HIS . 0.3 OUTLIER -169.26 146.05 3.46 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.512 1.132 . . . . 0.0 109.551 -179.978 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . 0.509 ' CB ' ' O ' ' A' ' 64' ' ' HIS . 0.4 OUTLIER 161.38 116.07 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 109.604 179.991 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -59.56 174.83 0.4 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.444 1.09 . . . . 0.0 110.279 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -65.73 175.93 1.73 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 0.0 110.359 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 39.7 ttt180 179.98 126.98 0.08 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 0.0 110.333 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . -104.46 -80.91 1.44 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.525 1.141 . . . . 0.0 110.973 -179.95 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . 58.94 78.1 0.27 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 0.778 . . . . 0.0 109.323 -179.957 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 14.3 t80 -133.84 148.0 51.26 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.532 1.145 . . . . 0.0 110.984 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 89.9 p -75.97 102.47 5.62 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 109.986 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 18.1 p -82.99 136.27 34.57 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.481 1.113 . . . . 0.0 110.013 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 8.7 t60 66.27 140.56 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.53 1.144 . . . . 0.0 109.601 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.5 1.125 . . . . 0.0 109.297 -179.989 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.332 0 CA-C-O 120.534 0.207 . . . . 0.0 110.981 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -122.8 130.9 53.45 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 110.347 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 21.2 t -51.26 158.98 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 109.271 -179.963 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -81.99 165.59 20.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 109.279 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -119.32 145.78 45.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 0.0 111.035 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.718 HG22 ' H ' ' A' ' 7' ' ' SER . 1.7 p -105.14 -168.48 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 0.0 109.29 -179.939 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . 0.718 ' H ' HG22 ' A' ' 6' ' ' VAL . 22.0 p -148.34 123.63 10.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 110.016 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -88.47 86.91 7.12 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.447 1.092 . . . . 0.0 109.322 179.952 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -44.44 168.43 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.463 1.102 . . . . 0.0 110.321 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 38.6 p -176.46 157.22 1.64 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 109.961 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 27.1 t -179.12 147.13 0.33 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.523 1.139 . . . . 0.0 109.993 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 94.07 151.29 28.01 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.51 1.131 . . . . 0.0 110.965 179.954 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 27.8 p -138.3 55.74 1.75 Allowed 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 108.348 -0.982 . . . . 0.0 108.348 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.2 m-80 -97.66 24.35 6.84 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.145 . . . . 0.0 109.252 -179.952 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 59.5 p 178.16 103.72 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.138 . . . . 0.0 110.021 179.994 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' HIS . . . . . 0.407 ' O ' ' N ' ' A' ' 18' ' ' PRO . 6.2 t-160 -145.61 73.91 1.37 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 109.601 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 13.7 mmt -36.99 97.85 0.14 Allowed Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 110.971 -179.939 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' PRO . . . . . 0.407 ' N ' ' O ' ' A' ' 16' ' ' HIS . 18.5 Cg_endo -74.97 -166.59 0.35 Allowed 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.472 1.775 . . . . 0.0 111.044 179.948 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 6.0 p90 -46.91 174.68 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.498 1.124 . . . . 0.0 110.984 -179.975 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 76.9 -1.83 61.82 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.496 1.123 . . . . 0.0 110.961 179.943 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' TYR . . . . . 0.427 ' C ' ' CD1' ' A' ' 21' ' ' TYR . 9.6 p90 -76.7 -13.7 60.02 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.518 0.776 . . . . 0.0 110.976 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -74.32 -37.27 63.64 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.554 1.159 . . . . 0.0 109.308 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -73.37 -5.35 39.21 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.474 1.109 . . . . 0.0 109.308 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 7.7 mm-40 -88.95 -1.74 58.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.567 1.167 . . . . 0.0 110.296 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.9 -20.72 62.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.11 . . . . 0.0 109.279 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.21 -30.88 65.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 0.0 110.355 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.35 -30.88 67.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.528 1.142 . . . . 0.0 109.281 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.04 -30.94 71.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 110.283 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -81.0 -25.17 37.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 0.0 110.322 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 28.4 mtm180 -90.21 -28.86 18.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.112 . . . . 0.0 110.323 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 6.3 mt-10 -59.88 -26.67 66.06 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.505 1.128 . . . . 0.0 110.321 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.2 ttt85 -59.41 -30.24 68.32 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.554 1.159 . . . . 0.0 110.301 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -90.04 -13.82 35.16 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.137 . . . . 0.0 109.274 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.22 4.7 22.47 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.5 1.125 . . . . 0.0 109.319 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 1.0 OUTLIER -90.55 -12.14 38.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 109.604 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 30.3 m -90.05 -20.06 23.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 110.016 179.942 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.97 11.88 19.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 110.29 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -89.27 52.15 2.3 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.445 1.09 . . . . 0.0 109.281 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -76.61 61.54 1.81 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.308 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . 0.699 ' O ' ' HB2' ' A' ' 41' ' ' ALA . . . -88.77 -62.56 1.46 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 0.0 109.321 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . 0.699 ' HB2' ' O ' ' A' ' 40' ' ' ALA . . . 161.99 57.54 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.466 1.104 . . . . 0.0 109.337 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.451 ' O ' ' N ' ' A' ' 45' ' ' ALA . . . -85.03 -60.21 2.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.133 . . . . 0.0 109.251 -179.943 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -47.88 -24.03 0.91 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 109.325 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . 0.415 ' N ' ' C ' ' A' ' 42' ' ' ALA . 0.9 OUTLIER -96.34 -31.14 3.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.552 1.157 . . . . 0.0 109.309 179.992 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . 0.451 ' N ' ' O ' ' A' ' 42' ' ' ALA . . . -41.06 -61.19 1.03 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 109.278 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -56.14 -60.0 4.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.13 . . . . 0.0 109.336 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.658 ' C ' HG22 ' A' ' 48' ' ' THR . . . -62.54 -176.54 0.11 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.131 . . . . 0.0 109.297 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . 0.658 HG22 ' C ' ' A' ' 47' ' ' ALA . 0.1 OUTLIER 165.75 134.82 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.479 1.112 . . . . 0.0 110.401 -179.987 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -49.34 176.69 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.461 1.101 . . . . 0.0 109.289 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 0.492 ' C ' HG12 ' A' ' 51' ' ' VAL . . . -84.86 50.1 1.86 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.48 1.113 . . . . 0.0 109.313 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 51' ' ' VAL . . . . . 0.492 HG12 ' C ' ' A' ' 50' ' ' ALA . 11.0 p 46.27 52.08 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.136 . . . . 0.0 109.33 179.964 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 1.1 tp10 -73.1 153.4 40.81 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.543 1.152 . . . . 0.0 110.309 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -175.01 -63.12 0.05 OUTLIER Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.56 1.162 . . . . 0.0 110.978 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 25.9 m 58.8 70.69 0.63 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.458 0.74 . . . . 0.0 110.424 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -92.25 109.4 3.75 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.515 1.134 . . . . 0.0 111.001 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 115.0 -84.05 0.35 Allowed Glycine 0 CA--C 1.53 1.017 0 N-CA-C 110.997 -0.841 . . . . 0.0 110.997 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 64.79 138.76 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 0.755 . . . . 0.0 110.013 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . 148.52 -128.22 2.76 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.468 1.105 . . . . 0.0 111.016 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 100.17 -104.68 2.85 Favored Glycine 0 CA--C 1.53 0.997 0 N-CA-C 110.977 -0.849 . . . . 0.0 110.977 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 51.38 89.61 0.01 OUTLIER Glycine 0 CA--C 1.529 0.947 0 N-CA-C 111.015 -0.834 . . . . 0.0 111.015 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 75.23 3.74 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.425 1.75 . . . . 0.0 111.004 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 62' ' ' HIS . . . . . . . . . . . . . 1.2 t-80 -83.6 91.83 7.52 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.543 1.152 . . . . 0.0 109.608 179.971 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -39.85 -65.75 0.37 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.465 1.103 . . . . 0.0 109.589 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . 0.518 ' O ' ' CB ' ' A' ' 65' ' ' HIS . 17.8 t-80 65.04 145.8 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.118 . . . . 0.0 109.636 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . 0.518 ' CB ' ' O ' ' A' ' 64' ' ' HIS . 2.2 p80 161.42 151.46 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.533 1.146 . . . . 0.0 109.579 179.964 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -133.2 -178.4 4.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 110.275 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 67' ' ' THR . . . . . 0.515 HG22 ' N ' ' A' ' 68' ' ' ARG . 23.9 m -159.6 171.46 19.59 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.524 1.14 . . . . 0.0 110.348 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . 0.515 ' N ' HG22 ' A' ' 67' ' ' THR . 0.0 OUTLIER -179.69 116.18 0.06 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 110.278 179.991 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . -109.92 -75.01 0.81 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.503 1.127 . . . . 0.0 110.991 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -162.73 100.71 1.02 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.473 0.749 . . . . 0.0 109.327 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 3.2 t80 -78.98 125.31 29.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.541 1.15 . . . . 0.0 110.985 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 71.79 168.06 0.31 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 109.997 -179.965 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 56.43 167.67 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.122 . . . . 0.0 109.992 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 2.8 m170 -99.13 143.58 29.24 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.126 . . . . 0.0 109.582 -179.975 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 73.2 m-20 . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.481 1.113 . . . . 0.0 109.341 -179.988 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 CA-C-O 120.487 0.184 . . . . 0.0 111.014 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 40.0 tt0 -117.85 77.19 1.12 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 110.325 179.976 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 11.9 t -77.19 160.0 4.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.506 1.129 . . . . 0.0 109.317 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -81.7 80.11 8.1 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.553 1.158 . . . . 0.0 109.328 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -90.23 162.11 15.38 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.498 1.124 . . . . 0.0 110.972 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.701 HG22 ' H ' ' A' ' 7' ' ' SER . 1.7 p -64.65 -168.39 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.427 1.079 . . . . 0.0 109.264 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . 0.701 ' H ' HG22 ' A' ' 6' ' ' VAL . 78.7 p -82.86 168.17 17.35 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 109.967 -179.973 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -80.73 67.6 6.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 109.301 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 7.2 pt-20 -38.95 152.65 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 110.327 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 59.6 m -92.51 -58.68 2.28 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.5 1.125 . . . . 0.0 109.991 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 85.9 p 39.96 80.39 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.427 1.079 . . . . 0.0 110.024 -179.94 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 158.83 -60.16 0.32 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.476 1.11 . . . . 0.0 110.976 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 69.57 66.44 0.25 Allowed 'General case' 0 C--N 1.326 -0.452 0 N-CA-C 108.326 -0.99 . . . . 0.0 108.326 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.9 m-20 -93.18 24.33 3.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.542 1.151 . . . . 0.0 109.313 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 6.3 t 66.36 78.65 0.26 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.441 1.088 . . . . 0.0 109.981 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -178.28 80.62 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 109.587 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -56.54 163.65 2.5 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.125 . . . . 0.0 111.018 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 176.04 10.45 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.532 1.806 . . . . 0.0 111.014 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 1.4 m-85 -42.0 98.49 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 111.021 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . 0.435 ' O ' ' N ' ' A' ' 24' ' ' GLN . . . -158.73 -106.3 0.22 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.51 1.131 . . . . 0.0 110.995 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 0.8 OUTLIER -40.9 -39.91 1.25 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 0.774 . . . . 0.0 110.979 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -66.91 -48.22 69.34 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.308 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . 0.402 ' N ' ' O ' ' A' ' 20' ' ' GLY . . . -74.68 -5.28 42.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.137 . . . . 0.0 109.288 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . 0.435 ' N ' ' O ' ' A' ' 20' ' ' GLY . 2.6 mm-40 -87.89 -1.9 58.27 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 110.267 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.71 -20.48 61.23 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.291 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -72.23 -31.17 65.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 110.331 179.948 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.11 -30.93 68.26 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.561 1.163 . . . . 0.0 109.308 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.9 -31.0 71.26 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 110.295 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -81.0 -25.18 37.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.106 . . . . 0.0 110.272 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 4.7 mtp85 -90.21 -28.8 18.63 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 110.285 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -61.35 -18.86 60.66 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 110.283 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.58 -27.77 66.56 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.143 . . . . 0.0 110.292 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -89.76 -13.79 36.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 109.319 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.29 4.76 22.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 109.298 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -90.49 -12.26 37.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.105 . . . . 0.0 109.631 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 70.8 m -90.04 -20.0 23.73 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.5 1.125 . . . . 0.0 110.014 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.0 11.98 18.96 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.564 1.165 . . . . 0.0 110.284 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -88.95 -54.52 4.09 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.469 1.106 . . . . 0.0 109.325 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -78.65 64.01 3.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.123 . . . . 0.0 109.284 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . 0.497 ' O ' ' HB3' ' A' ' 41' ' ' ALA . . . -85.01 -63.66 1.29 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . 0.746 ' O ' ' HB2' ' A' ' 45' ' ' ALA . . . 71.37 50.84 0.27 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.147 . . . . 0.0 109.364 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.448 ' O ' ' N ' ' A' ' 45' ' ' ALA . . . -110.36 -79.32 0.58 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.505 1.128 . . . . 0.0 109.364 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -49.82 -22.65 1.52 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.117 . . . . 0.0 109.335 179.955 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -92.79 -31.07 4.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.523 1.139 . . . . 0.0 109.279 180.0 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . 0.746 ' HB2' ' O ' ' A' ' 41' ' ' ALA . . . -46.25 -59.9 2.63 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.467 1.104 . . . . 0.0 109.309 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -59.07 -45.77 89.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 109.271 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.503 ' O ' ' CB ' ' A' ' 48' ' ' THR . . . -59.54 -167.03 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.495 1.122 . . . . 0.0 109.258 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . 0.503 ' CB ' ' O ' ' A' ' 47' ' ' ALA . 0.9 OUTLIER 165.53 142.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 110.427 -179.96 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -43.46 102.2 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.453 1.095 . . . . 0.0 109.289 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -84.86 49.98 1.83 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.52 1.137 . . . . 0.0 109.275 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 51' ' ' VAL . . . . . 0.742 HG13 ' O ' ' A' ' 51' ' ' VAL . 3.5 p -127.63 52.24 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.553 1.158 . . . . 0.0 109.281 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 1.2 tp10 -108.03 145.94 33.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 0.0 110.366 179.934 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -134.74 -98.39 0.59 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.544 1.153 . . . . 0.0 110.969 -179.939 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 13.6 t -173.09 168.19 4.82 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 0.755 . . . . 0.0 110.365 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -62.42 -123.93 0.01 OUTLIER Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.52 1.137 . . . . 0.0 110.997 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -92.29 112.49 4.23 Favored Glycine 0 CA--C 1.53 1.014 0 N-CA-C 110.989 -0.845 . . . . 0.0 110.989 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 3.6 m -137.95 129.24 27.66 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.53 0.782 . . . . 0.0 110.039 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . -178.5 161.65 28.4 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.502 1.126 . . . . 0.0 110.983 -179.945 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -165.08 -134.2 1.62 Allowed Glycine 0 CA--C 1.53 1.026 0 N-CA-C 111.022 -0.831 . . . . 0.0 111.022 179.962 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 133.28 168.4 11.9 Favored Glycine 0 CA--C 1.53 1.031 0 N-CA-C 111.023 -0.831 . . . . 0.0 111.023 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 123.3 7.78 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.511 1.795 . . . . 0.0 110.958 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 62' ' ' HIS . . . . . . . . . . . . . 3.2 p-80 -141.18 170.57 15.49 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.47 1.106 . . . . 0.0 109.622 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER 50.46 97.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 109.622 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . 0.409 ' O ' ' C ' ' A' ' 65' ' ' HIS . 7.7 m170 -116.24 89.52 3.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 109.588 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . 0.409 ' C ' ' O ' ' A' ' 64' ' ' HIS . 0.9 OUTLIER -38.39 121.74 1.02 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 0.0 109.6 179.964 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -54.48 -179.63 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 0.0 110.338 179.942 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -65.69 124.43 22.37 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.491 1.119 . . . . 0.0 110.358 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -55.82 154.61 6.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 0.0 110.256 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . 136.81 94.13 0.37 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.497 1.123 . . . . 0.0 111.008 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -136.42 75.76 1.56 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.479 0.752 . . . . 0.0 109.32 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 14.8 t80 -167.34 151.58 6.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.533 1.145 . . . . 0.0 110.99 -179.957 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 70.1 p -168.15 139.21 2.76 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.55 1.156 . . . . 0.0 109.978 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 90.6 p -174.04 139.28 0.64 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.519 1.137 . . . . 0.0 110.011 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -153.0 91.78 1.57 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.5 1.125 . . . . 0.0 109.587 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.552 1.157 . . . . 0.0 109.32 179.97 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.339 0 CA-C-O 120.505 0.193 . . . . 0.0 111.025 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -99.5 75.28 1.95 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.104 . . . . 0.0 110.279 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . 0.705 HG13 ' N ' ' A' ' 4' ' ' ALA . 0.4 OUTLIER 47.88 -173.94 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 0.0 109.294 179.966 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . 0.705 ' N ' HG13 ' A' ' 3' ' ' VAL . . . -83.46 121.89 27.79 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.466 1.103 . . . . 0.0 109.284 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -61.15 144.54 53.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.127 . . . . 0.0 110.987 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 3.5 t -80.63 161.22 3.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.537 1.148 . . . . 0.0 109.325 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 55.02 85.63 0.06 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.116 . . . . 0.0 110.004 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -71.09 94.6 1.14 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.479 1.112 . . . . 0.0 109.289 -179.958 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 16.2 tt0 -161.45 148.39 14.59 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.515 1.134 . . . . 0.0 110.349 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -149.03 -58.24 0.21 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.521 1.138 . . . . 0.0 109.994 -179.973 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 11.9 p -163.87 93.4 0.72 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 110.005 -179.966 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 63.02 67.08 2.22 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.508 1.13 . . . . 0.0 110.989 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -162.37 66.35 0.23 Allowed 'General case' 0 C--N 1.325 -0.479 0 N-CA-C 108.279 -1.008 . . . . 0.0 108.279 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -100.77 24.3 9.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 109.309 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 23.6 m 61.1 99.4 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 0.0 109.972 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -129.45 67.54 1.44 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 0.0 109.649 179.958 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . 0.476 ' N ' ' CD ' ' A' ' 18' ' ' PRO . 0.0 OUTLIER -69.97 -51.99 13.78 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 111.0 -179.976 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' PRO . . . . . 0.476 ' CD ' ' N ' ' A' ' 17' ' ' MET . 18.4 Cg_endo -75.0 170.17 21.0 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.475 1.777 . . . . 0.0 111.009 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' TYR . . . . . 0.423 ' CD2' ' CD2' ' A' ' 21' ' ' TYR . 5.2 t80 -57.05 172.72 0.26 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 0.0 111.003 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -70.23 -4.73 51.47 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.5 1.125 . . . . 0.0 110.969 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' TYR . . . . . 0.423 ' CD2' ' CD2' ' A' ' 19' ' ' TYR . 8.3 m-85 -68.42 -15.56 63.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 0.764 . . . . 0.0 111.031 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -80.7 2.33 26.42 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.463 1.102 . . . . 0.0 109.321 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -90.01 15.92 9.21 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.498 1.124 . . . . 0.0 109.293 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 30.8 mm100 -90.02 -1.75 58.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 110.298 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.79 -20.58 61.77 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 109.266 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.17 -31.18 65.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 110.309 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.418 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -70.13 -30.94 68.24 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.56 1.162 . . . . 0.0 109.304 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -61.97 -30.93 71.26 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.526 1.141 . . . . 0.0 110.33 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 18.8 mt-10 -80.99 -25.2 37.45 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.514 1.134 . . . . 0.0 110.291 179.97 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.19 -28.82 18.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.102 . . . . 0.0 110.323 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.418 ' N ' ' O ' ' A' ' 27' ' ' ALA . 1.3 tt0 -65.8 -26.49 67.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.146 . . . . 0.0 110.267 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 2.9 tmt_? -59.38 -30.13 68.21 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.477 1.11 . . . . 0.0 110.32 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -89.94 -13.8 35.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.463 1.102 . . . . 0.0 109.302 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.3 4.78 22.39 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.485 1.115 . . . . 0.0 109.321 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 2.1 t-80 -90.52 -12.23 37.81 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.543 1.152 . . . . 0.0 109.613 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 9.6 t -90.07 -19.99 23.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 110.01 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.02 11.95 19.11 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 110.364 179.928 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -86.49 -49.08 7.85 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.538 1.149 . . . . 0.0 109.286 179.96 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -54.03 -21.52 8.49 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.545 1.153 . . . . 0.0 109.317 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . 0.71 ' O ' ' HB2' ' A' ' 41' ' ' ALA . . . -48.59 -83.65 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.523 1.139 . . . . 0.0 109.331 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . 0.71 ' HB2' ' O ' ' A' ' 40' ' ' ALA . . . 161.95 72.19 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.537 1.148 . . . . 0.0 109.338 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.441 ' O ' ' N ' ' A' ' 45' ' ' ALA . . . -118.96 -72.09 0.7 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 -179.933 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -50.47 -22.15 1.79 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.571 1.17 . . . . 0.0 109.362 179.956 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . 0.748 ' CG1' ' HB2' ' A' ' 49' ' ' ALA . 0.9 OUTLIER -91.23 -30.96 4.85 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.517 1.135 . . . . 0.0 109.265 -179.997 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . 0.441 ' N ' ' O ' ' A' ' 42' ' ' ALA . . . -47.66 -34.38 7.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.134 . . . . 0.0 109.321 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -87.06 -29.05 22.2 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 109.297 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.42 ' HB3' ' HA ' ' A' ' 44' ' ' VAL . . . -90.17 18.13 6.28 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.556 1.16 . . . . 0.0 109.331 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 6.9 m 39.38 91.17 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.46 1.1 . . . . 0.0 110.393 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . 0.748 ' HB2' ' CG1' ' A' ' 44' ' ' VAL . . . -43.56 105.05 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.457 1.098 . . . . 0.0 109.296 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 0.493 ' O ' HG12 ' A' ' 51' ' ' VAL . . . -84.86 50.04 1.85 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 109.279 -179.975 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 51' ' ' VAL . . . . . 0.493 HG12 ' O ' ' A' ' 50' ' ' ALA . 10.9 p 46.27 52.13 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.541 1.15 . . . . 0.0 109.297 179.948 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -91.61 152.2 20.37 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.099 . . . . 0.0 110.314 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 161.11 94.54 0.1 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.568 1.168 . . . . 0.0 110.97 -179.946 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 55.9 p -139.1 170.87 15.19 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 0.765 . . . . 0.0 110.404 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -152.77 -170.55 19.27 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.517 1.136 . . . . 0.0 110.941 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -178.93 174.2 46.34 Favored Glycine 0 CA--C 1.53 1.025 0 N-CA-C 110.982 -0.847 . . . . 0.0 110.982 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 37.2 m -162.79 170.58 18.08 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.501 0.765 . . . . 0.0 109.985 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . -148.48 -175.98 21.51 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.535 1.147 . . . . 0.0 110.986 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 165.61 -159.99 33.3 Favored Glycine 0 CA--C 1.53 0.97 0 N-CA-C 110.991 -0.843 . . . . 0.0 110.991 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 126.48 92.83 0.85 Allowed Glycine 0 CA--C 1.53 0.983 0 N-CA-C 110.986 -0.846 . . . . 0.0 110.986 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.94 171.05 19.07 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.451 1.763 . . . . 0.0 111.002 179.942 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 62' ' ' HIS . . . . . . . . . . . . . 55.5 p-80 -143.98 163.27 33.97 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.451 1.094 . . . . 0.0 109.561 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 18.9 m-70 -41.28 157.72 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.149 . . . . 0.0 109.563 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 5.1 m170 -121.96 61.42 0.95 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.555 1.159 . . . . 0.0 109.613 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 17.8 p80 42.16 90.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 109.576 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 7.6 pm0 -81.34 170.4 16.06 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 110.273 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 67' ' ' THR . . . . . 0.513 HG22 ' N ' ' A' ' 68' ' ' ARG . 23.7 m -159.62 171.5 19.49 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.146 . . . . 0.0 110.379 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . 0.513 ' N ' HG22 ' A' ' 67' ' ' THR . 0.1 OUTLIER -175.76 93.31 0.06 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 0.0 110.268 179.991 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . -52.68 -100.12 0.01 OUTLIER Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.491 1.119 . . . . 0.0 111.018 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . 62.51 133.72 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 0.766 . . . . 0.0 109.309 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -148.27 124.64 10.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.122 . . . . 0.0 110.976 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 90.2 p -80.14 153.67 28.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 110.013 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 2.0 t -79.31 169.81 17.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 109.99 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 16.8 p80 -140.66 141.84 35.0 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.522 1.139 . . . . 0.0 109.578 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 3.4 t70 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.101 . . . . 0.0 109.303 -179.967 . . . . . . . . 0 0 . 1 . 021 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.327 0 CA-C-O 120.461 0.172 . . . . 0.0 111.04 . . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 14.1 tt0 -166.63 95.32 0.53 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.52 1.138 . . . . 0.0 110.288 -179.993 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . 0.442 HG12 ' N ' ' A' ' 4' ' ' ALA . 53.2 t -133.5 162.58 39.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 109.276 -179.992 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . 0.442 ' N ' HG12 ' A' ' 3' ' ' VAL . . . -88.66 170.68 10.6 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 0.0 109.334 179.99 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -137.15 169.44 17.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.465 1.103 . . . . 0.0 111.039 179.989 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.435 HG12 ' N ' ' A' ' 7' ' ' SER . 17.7 t -133.57 165.44 32.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 109.253 -179.943 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . 0.435 ' N ' HG12 ' A' ' 6' ' ' VAL . 13.2 m -161.02 157.12 25.71 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.468 1.105 . . . . 0.0 109.957 -179.968 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -89.97 75.46 7.17 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.537 1.148 . . . . 0.0 109.346 179.938 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 2.6 pt-20 -38.96 157.86 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.458 1.099 . . . . 0.0 110.328 -179.999 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 69.4 m 40.84 90.66 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.13 . . . . 0.0 110.046 180.0 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 8.7 t 177.14 118.0 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.469 1.106 . . . . 0.0 109.979 -179.955 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -66.0 -134.39 0.02 OUTLIER Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.512 1.132 . . . . 0.0 111.033 179.978 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 1.6 t -119.71 58.9 0.88 Allowed 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.296 -1.001 . . . . 0.0 108.296 179.996 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -109.42 24.39 13.15 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.496 1.122 . . . . 0.0 109.31 -179.995 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 176.93 104.72 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.45 1.094 . . . . 0.0 110.0 179.988 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 1.6 p-80 -109.68 57.93 0.61 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.516 1.135 . . . . 0.0 109.606 179.974 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . 0.486 ' N ' ' CD ' ' A' ' 18' ' ' PRO . 0.1 OUTLIER -76.33 -51.77 2.52 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.515 1.135 . . . . 0.0 111.002 179.989 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 18' ' ' PRO . . . . . 0.486 ' CD ' ' N ' ' A' ' 17' ' ' MET . 18.1 Cg_endo -75.03 -178.74 4.39 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.56 1.821 . . . . 0.0 110.956 -179.983 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 39.0 m-85 -37.92 113.36 0.27 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 110.965 -179.985 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -158.63 -106.26 0.22 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.521 1.138 . . . . 0.0 111.016 179.998 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 10.0 t80 -48.5 -42.29 32.49 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.553 0.796 . . . . 0.0 110.978 179.988 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -75.03 -24.99 58.4 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 109.275 -179.968 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -89.99 15.85 9.31 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 109.29 -179.962 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 24.9 mm-40 -75.53 -1.86 26.28 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 1.12 . . . . 0.0 110.308 179.99 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.75 -20.52 61.47 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 109.31 179.985 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 2.2 ttt180 -72.23 -31.2 65.61 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.436 1.085 . . . . 0.0 110.282 -179.99 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.519 ' HB1' ' OE1' ' A' ' 31' ' ' GLU . . . -70.08 -30.98 68.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.306 179.987 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 20.5 ttm-85 -61.91 -30.94 71.23 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 0.0 110.316 179.976 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 3.4 tt0 -81.03 -25.15 37.39 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.526 1.141 . . . . 0.0 110.32 179.986 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.21 -28.79 18.63 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.475 1.109 . . . . 0.0 110.332 179.943 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.519 ' OE1' ' HB1' ' A' ' 27' ' ' ALA . 0.1 OUTLIER -85.46 9.26 16.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.131 . . . . 0.0 110.289 179.971 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.78 -29.16 68.0 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 0.0 110.293 179.998 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.19 -13.81 37.48 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.432 1.083 . . . . 0.0 109.333 179.981 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.28 4.78 22.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.458 1.099 . . . . 0.0 109.272 -179.992 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 48.9 t-80 -90.56 -12.2 37.8 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 0.0 109.579 179.986 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 1.6 m -90.02 -20.02 23.74 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.545 1.153 . . . . 0.0 109.953 -179.985 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -89.97 11.9 19.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.435 1.084 . . . . 0.0 110.273 -179.978 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -65.77 -61.19 2.21 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 109.298 -179.971 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -88.32 89.33 7.95 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.435 1.084 . . . . 0.0 109.342 179.961 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . 0.457 ' O ' ' N ' ' A' ' 42' ' ' ALA . . . -64.8 -63.64 1.07 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.458 1.098 . . . . 0.0 109.316 179.997 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . 0.523 ' O ' ' HB2' ' A' ' 45' ' ' ALA . . . -39.0 97.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.283 179.984 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.457 ' N ' ' O ' ' A' ' 40' ' ' ALA . . . -99.57 -73.46 0.63 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.105 . . . . 0.0 109.353 179.939 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -54.25 -19.57 5.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 109.304 179.969 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . 0.462 HG12 ' HB1' ' A' ' 41' ' ' ALA . 0.9 OUTLIER -90.7 -30.54 4.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.494 1.121 . . . . 0.0 109.298 179.985 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . 0.523 ' HB2' ' O ' ' A' ' 41' ' ' ALA . . . -46.37 -61.29 1.86 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 109.254 -179.959 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -64.02 -44.68 91.83 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 109.336 -179.998 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.8 ' O ' HG23 ' A' ' 48' ' ' THR . . . -69.17 -157.44 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.48 1.112 . . . . 0.0 109.251 -179.991 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . 0.8 HG23 ' O ' ' A' ' 47' ' ' ALA . 1.1 p -162.92 -176.01 4.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 110.404 -179.982 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -48.24 103.1 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.523 1.139 . . . . 0.0 109.294 -179.942 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -84.77 50.03 1.83 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.544 1.152 . . . . 0.0 109.313 179.981 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 51' ' ' VAL . . . . . 0.679 ' O ' HG12 ' A' ' 51' ' ' VAL . 54.4 t -149.91 58.58 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.128 . . . . 0.0 109.291 -179.96 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 9.1 tt0 -50.56 158.12 0.66 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.114 . . . . 0.0 110.325 179.99 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -44.51 -61.05 3.43 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.493 1.121 . . . . 0.0 110.963 -179.996 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 5.0 t -111.3 141.33 44.98 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.481 0.754 . . . . 0.0 110.381 -179.973 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -155.47 75.08 0.23 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.508 1.13 . . . . 0.0 110.977 179.98 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 46.19 89.51 0.01 OUTLIER Glycine 0 CA--C 1.529 0.961 0 N-CA-C 111.031 -0.828 . . . . 0.0 111.031 -179.997 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 26.4 p 177.63 138.93 0.08 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.466 0.745 . . . . 0.0 110.028 -179.998 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . 145.2 155.09 6.34 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.552 1.158 . . . . 0.0 110.987 179.977 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 175.89 69.5 0.05 OUTLIER Glycine 0 CA--C 1.53 0.977 0 N-CA-C 111.027 -0.829 . . . . 0.0 111.027 -179.969 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -157.1 91.97 0.12 Allowed Glycine 0 CA--C 1.529 0.965 0 N-CA-C 111.029 -0.828 . . . . 0.0 111.029 179.997 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 166.14 29.84 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.471 1.774 . . . . 0.0 110.992 -179.966 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 62' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -93.38 67.5 4.06 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.538 1.149 . . . . 0.0 109.633 179.973 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -39.87 155.6 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.548 1.155 . . . . 0.0 109.574 -179.945 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 94.8 m-70 -104.51 -62.52 1.32 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.473 1.108 . . . . 0.0 109.63 -179.987 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 42.8 t-80 62.86 114.37 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 0.0 109.615 179.99 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 1.3 tt0 -160.5 176.12 11.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.13 . . . . 0.0 110.263 179.98 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 5.0 m -57.57 166.26 1.36 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 110.398 -180.0 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 1.8 ttm180 -43.33 136.81 2.93 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.538 1.149 . . . . 0.0 110.321 179.978 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . -41.02 -61.21 2.03 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.515 1.135 . . . . 0.0 111.037 179.99 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -148.43 152.14 36.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 0.79 . . . . 0.0 109.311 179.949 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 2.9 t80 -102.48 130.83 49.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.53 1.144 . . . . 0.0 110.96 -179.961 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 23.8 m -123.91 -58.5 1.56 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.521 1.138 . . . . 0.0 110.015 179.985 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 43.6 t 44.28 84.87 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.538 1.149 . . . . 0.0 109.993 179.989 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 2.9 t60 -79.78 136.9 36.85 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.539 1.149 . . . . 0.0 109.601 179.996 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 2.3 p30 . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 109.322 179.992 . . . . . . . . 0 0 . 1 . 022 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.1 ttp . . . . . 0 N--CA 1.453 -0.296 0 CA-C-O 120.472 0.177 . . . . 0.0 110.998 . . . . . . . . . 0 0 . 1 . 022 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 34.9 tt0 -47.41 136.06 10.08 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.144 . . . . 0.0 110.327 179.937 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . 0.485 HG22 ' N ' ' A' ' 4' ' ' ALA . 1.7 p -101.83 165.06 2.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.539 1.15 . . . . 0.0 109.299 179.998 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . 0.485 ' N ' HG22 ' A' ' 3' ' ' VAL . . . -52.8 152.15 4.04 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 109.261 179.987 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -63.32 142.88 58.22 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.493 1.121 . . . . 0.0 111.031 179.959 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.515 HG12 ' N ' ' A' ' 7' ' ' SER . 38.3 t -124.64 168.01 17.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.559 1.162 . . . . 0.0 109.306 180.0 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . 0.515 ' N ' HG12 ' A' ' 6' ' ' VAL . 15.9 m -133.74 -168.8 2.17 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.427 1.08 . . . . 0.0 110.019 179.994 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.19 -128.7 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.128 . . . . 0.0 109.283 -179.995 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -50.65 165.3 0.11 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.486 1.117 . . . . 0.0 110.274 -179.979 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 3.5 m -128.63 -57.92 1.18 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.439 1.087 . . . . 0.0 109.982 -179.97 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 64.36 82.78 0.18 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 110.023 -179.986 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -157.21 -141.05 3.08 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.474 1.109 . . . . 0.0 111.067 -179.992 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 27.6 p -109.12 61.37 0.6 Allowed 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 108.356 -0.979 . . . . 0.0 108.356 179.918 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -94.91 24.31 4.88 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 109.316 -179.989 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -148.65 85.17 1.49 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.551 1.157 . . . . 0.0 109.998 -179.997 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -172.61 63.35 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.553 1.158 . . . . 0.0 109.625 -179.981 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.88 153.69 52.32 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.57 1.169 . . . . 0.0 111.018 179.978 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 135.9 19.69 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.511 1.795 . . . . 0.0 111.017 179.97 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 6.5 t80 -86.7 120.91 28.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.119 . . . . 0.0 111.04 -179.982 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -158.94 -106.16 0.22 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.489 1.118 . . . . 0.0 110.979 -179.985 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 33.4 t80 -57.57 -18.16 18.08 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.471 0.748 . . . . 0.0 111.003 -179.987 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -89.89 15.58 9.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 -179.986 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -76.77 -5.23 47.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.57 1.169 . . . . 0.0 109.34 -179.999 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -86.12 -1.89 57.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 110.302 -179.988 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.67 -20.47 61.03 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.14 . . . . 0.0 109.338 -179.994 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -72.23 -31.16 65.58 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.528 1.142 . . . . 0.0 110.274 179.976 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.405 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -70.1 -30.99 68.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 109.33 179.984 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 7.6 ttt180 -61.92 -30.94 71.23 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.572 1.17 . . . . 0.0 110.307 179.984 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -80.93 -25.29 37.55 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.104 . . . . 0.0 110.303 179.989 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.1 -28.81 18.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 0.0 110.349 179.967 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.405 ' N ' ' O ' ' A' ' 27' ' ' ALA . 5.4 tt0 -71.11 -22.76 62.04 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.563 1.165 . . . . 0.0 110.239 -179.949 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 3.8 mtp180 -59.61 -29.82 68.26 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.127 . . . . 0.0 110.295 -179.997 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -89.38 -13.81 36.96 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.526 1.141 . . . . 0.0 109.304 179.986 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.25 4.7 22.57 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.485 1.115 . . . . 0.0 109.299 -179.974 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 2.2 m-70 -90.5 -12.23 37.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.135 . . . . 0.0 109.6 -179.983 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 28.9 t -89.98 -20.18 23.6 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 110.012 179.989 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.92 11.96 18.86 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.127 . . . . 0.0 110.304 179.986 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -63.99 -66.37 0.55 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 109.351 -179.989 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -83.87 63.96 7.82 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 0.0 109.316 179.943 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . 0.454 ' O ' ' N ' ' A' ' 42' ' ' ALA . . . -46.46 -65.39 0.56 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.117 . . . . 0.0 109.31 -179.989 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . 0.632 ' O ' ' HB2' ' A' ' 45' ' ' ALA . . . -38.95 98.03 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.344 179.957 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.454 ' N ' ' O ' ' A' ' 40' ' ' ALA . . . -101.48 -75.12 0.6 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.507 1.13 . . . . 0.0 109.278 -179.979 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -54.11 -19.67 5.36 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.545 1.153 . . . . 0.0 109.259 179.993 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . 0.476 HG12 ' HB1' ' A' ' 41' ' ' ALA . 0.9 OUTLIER -90.95 -30.55 4.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.567 1.167 . . . . 0.0 109.268 -179.977 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . 0.632 ' HB2' ' O ' ' A' ' 41' ' ' ALA . . . -49.9 -54.48 19.41 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 109.295 -179.989 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -70.46 -58.62 3.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.479 1.112 . . . . 0.0 109.264 -179.963 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -60.05 -164.92 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 0.0 109.279 -179.975 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . 0.45 ' O ' HG22 ' A' ' 48' ' ' THR . 21.4 m 61.99 61.62 1.34 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 110.379 179.989 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -49.47 166.68 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.121 . . . . 0.0 109.316 179.954 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -84.82 50.02 1.84 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 109.324 179.97 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 51' ' ' VAL . . . . . 0.687 ' O ' HG12 ' A' ' 51' ' ' VAL . 65.3 t -142.62 54.8 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.474 1.108 . . . . 0.0 109.314 -179.997 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -52.45 166.43 0.19 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.143 . . . . 0.0 110.303 179.975 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . 0.647 ' O ' HG22 ' A' ' 54' ' ' THR . . . 173.78 -80.4 0.08 OUTLIER Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.507 1.129 . . . . 0.0 111.001 179.952 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 54' ' ' THR . . . . . 0.647 HG22 ' O ' ' A' ' 53' ' ' GLY . 14.5 t 47.36 -166.24 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.465 0.744 . . . . 0.0 110.404 -179.985 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . 88.57 115.25 1.3 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.529 1.143 . . . . 0.0 110.989 -179.985 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 162.79 76.37 0.03 OUTLIER Glycine 0 CA--C 1.531 1.038 0 N-CA-C 110.983 -0.847 . . . . 0.0 110.983 179.996 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 2.5 t -116.55 133.86 55.52 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 0.777 . . . . 0.0 109.999 179.991 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . -177.03 -132.83 1.72 Allowed Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.557 1.161 . . . . 0.0 110.959 -179.996 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 132.96 141.69 4.66 Favored Glycine 0 CA--C 1.53 1.004 0 N-CA-C 111.019 -0.832 . . . . 0.0 111.019 -179.978 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 131.74 -76.77 0.4 Allowed Glycine 0 CA--C 1.529 0.956 0 N-CA-C 111.017 -0.833 . . . . 0.0 111.017 179.976 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 135.16 18.74 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.444 1.76 . . . . 0.0 111.027 179.961 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 62' ' ' HIS . . . . . 0.406 ' O ' ' C ' ' A' ' 63' ' ' HIS . 0.2 OUTLIER -119.45 75.77 1.08 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.537 1.148 . . . . 0.0 109.588 -179.993 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 63' ' ' HIS . . . . . 0.406 ' C ' ' O ' ' A' ' 62' ' ' HIS . 2.7 t60 -39.79 -62.51 0.7 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 109.631 179.972 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 55.8 p-80 -70.98 122.18 19.53 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.509 1.13 . . . . 0.0 109.632 179.971 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER 49.47 92.27 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 0.0 109.587 179.996 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -82.1 176.72 9.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.13 . . . . 0.0 110.329 179.992 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 67' ' ' THR . . . . . 0.486 HG22 ' H ' ' A' ' 68' ' ' ARG . 86.8 m -59.89 173.34 0.61 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.543 1.152 . . . . 0.0 110.369 -179.98 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . 0.486 ' H ' HG22 ' A' ' 67' ' ' THR . 3.3 ptm180 -50.45 140.32 14.0 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.504 1.128 . . . . 0.0 110.297 -179.991 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . 154.0 82.5 0.04 OUTLIER Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.554 1.159 . . . . 0.0 110.994 179.999 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -155.22 71.59 0.79 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.519 0.776 . . . . 0.0 109.328 179.962 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 1.7 m-85 -119.3 116.18 25.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.145 . . . . 0.0 111.049 179.959 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 17.1 m -156.1 -58.46 0.1 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 109.984 -179.999 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 17.7 t -92.48 104.8 17.08 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.468 1.105 . . . . 0.0 109.997 -179.997 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -150.07 112.17 4.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.126 . . . . 0.0 109.624 179.981 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 24.0 p-10 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.502 1.126 . . . . 0.0 109.296 -179.973 . . . . . . . . 0 0 . 1 . 023 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.271 0 CA-C-O 120.457 0.17 . . . . 0.0 110.948 . . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -167.43 73.63 0.13 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 0.0 110.303 179.972 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . 0.89 HG21 ' HA ' ' A' ' 8' ' ' ALA . 3.9 p -129.5 -178.03 2.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.288 -179.971 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . 0.725 ' H ' HG22 ' A' ' 3' ' ' VAL . . . -83.63 64.09 7.76 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 109.288 179.987 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 5' ' ' MET . . . . . 0.549 ' O ' HG12 ' A' ' 6' ' ' VAL . 0.0 OUTLIER 54.87 174.08 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 0.0 111.033 -179.981 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.756 HG22 ' H ' ' A' ' 7' ' ' SER . 2.4 p 45.02 -169.38 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.473 1.108 . . . . 0.0 109.318 179.994 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . 0.756 ' H ' HG22 ' A' ' 6' ' ' VAL . 54.6 p -46.3 157.05 0.14 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.089 . . . . 0.0 110.017 -179.969 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.89 ' HA ' HG21 ' A' ' 3' ' ' VAL . . . -89.91 74.44 7.34 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 109.296 -179.985 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 6.5 pt-20 -39.04 156.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.121 . . . . 0.0 110.289 -179.995 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -165.02 119.74 1.32 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.462 1.101 . . . . 0.0 109.984 179.964 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 13.4 t 62.77 142.27 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.47 1.106 . . . . 0.0 109.959 179.958 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 147.35 74.1 0.02 OUTLIER Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.487 1.117 . . . . 0.0 110.981 179.985 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 1.7 t -155.49 56.88 0.63 Allowed 'General case' 0 C--N 1.325 -0.489 0 N-CA-C 108.314 -0.995 . . . . 0.0 108.314 -179.999 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.6 m-80 -105.48 24.37 12.27 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.525 1.14 . . . . 0.0 109.297 -179.968 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -96.46 52.06 1.22 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.464 1.103 . . . . 0.0 109.972 -179.978 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 2.1 t-80 48.71 78.52 0.08 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 109.614 -179.991 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 8.7 tpt -90.06 112.87 54.82 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.545 1.153 . . . . 0.0 110.97 -179.966 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 102.47 1.59 Allowed 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.457 1.767 . . . . 0.0 110.963 -179.991 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 28.2 p90 -88.99 144.82 25.9 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 0.0 110.964 -179.97 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -159.23 -106.16 0.22 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.491 1.12 . . . . 0.0 110.992 -179.978 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 8.1 m-85 -55.85 -17.36 6.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.514 0.773 . . . . 0.0 110.991 179.984 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -90.79 33.6 0.93 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.554 1.159 . . . . 0.0 109.309 -179.957 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -90.04 -6.24 55.75 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.499 1.125 . . . . 0.0 109.289 179.957 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 1.3 mp0 -88.9 -1.84 58.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 110.29 -179.977 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.08 -20.53 58.6 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.457 1.098 . . . . 0.0 109.313 179.976 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.16 -31.22 65.75 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.533 1.146 . . . . 0.0 110.262 -179.968 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.12 -30.89 68.2 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.477 1.111 . . . . 0.0 109.314 -179.966 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.01 -30.91 71.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.103 . . . . 0.0 110.305 179.978 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -81.0 -25.18 37.45 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.553 1.158 . . . . 0.0 110.347 179.959 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -90.22 -28.84 18.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.106 . . . . 0.0 110.25 -179.986 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -66.88 -24.58 66.13 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 110.303 -179.985 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.1 ttt85 -59.49 -29.49 67.88 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.492 1.12 . . . . 0.0 110.313 179.965 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -89.85 -13.79 35.72 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.504 1.127 . . . . 0.0 109.331 179.992 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.25 4.79 22.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 109.339 -179.987 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 2.1 t-80 -90.57 -12.2 37.76 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.516 1.135 . . . . 0.0 109.567 -179.973 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 1.4 t -89.99 -20.0 23.8 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.117 . . . . 0.0 110.059 179.974 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 2.9 ttm180 -90.05 12.03 18.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.575 1.172 . . . . 0.0 110.298 179.993 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -88.5 -57.33 2.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 109.302 179.975 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -86.04 62.78 7.65 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.557 1.161 . . . . 0.0 109.307 -179.986 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . 0.687 ' O ' ' HB2' ' A' ' 41' ' ' ALA . . . -80.08 -60.61 2.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 109.315 -179.982 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . 0.687 ' HB2' ' O ' ' A' ' 40' ' ' ALA . . . 161.92 57.95 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 109.307 179.993 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.445 ' O ' ' N ' ' A' ' 45' ' ' ALA . . . -91.6 -59.73 2.06 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 109.359 179.974 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -48.14 -23.89 0.97 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.442 1.089 . . . . 0.0 109.312 179.983 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . 0.405 ' N ' ' C ' ' A' ' 42' ' ' ALA . 0.9 OUTLIER -96.03 -31.08 4.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.344 179.95 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . 0.445 ' N ' ' O ' ' A' ' 42' ' ' ALA . . . -40.6 -57.74 1.78 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.583 1.177 . . . . 0.0 109.322 179.949 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -57.77 -55.81 30.12 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.503 1.127 . . . . 0.0 109.319 179.98 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -59.96 -173.7 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 109.291 179.982 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 3.0 m 61.16 146.21 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.135 . . . . 0.0 110.424 -179.995 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -49.42 174.94 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.119 . . . . 0.0 109.316 179.984 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 0.488 ' O ' ' CG1' ' A' ' 51' ' ' VAL . . . -84.83 50.05 1.84 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.511 1.132 . . . . 0.0 109.3 -179.991 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 51' ' ' VAL . . . . . 0.488 ' CG1' ' O ' ' A' ' 50' ' ' ALA . 11.1 p 46.14 52.12 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.556 1.16 . . . . 0.0 109.34 -179.979 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -52.34 148.47 6.62 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.533 1.146 . . . . 0.0 110.321 -179.987 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -113.65 -68.43 0.5 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.527 1.142 . . . . 0.0 111.032 -179.997 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 8.9 t -99.72 128.78 45.81 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 0.782 . . . . 0.0 110.39 179.978 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . -114.48 170.55 13.33 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.494 1.121 . . . . 0.0 111.02 179.978 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 128.33 103.87 1.18 Allowed Glycine 0 CA--C 1.53 0.986 0 N-CA-C 111.015 -0.834 . . . . 0.0 111.015 -179.973 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 82.4 p -116.08 100.51 8.0 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.513 0.772 . . . . 0.0 110.017 179.946 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . -159.11 -165.39 16.03 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.486 1.116 . . . . 0.0 110.99 179.962 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 158.16 159.63 9.72 Favored Glycine 0 CA--C 1.53 1.006 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 -179.987 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . 44.32 89.28 0.01 OUTLIER Glycine 0 CA--C 1.53 1.016 0 N-CA-C 111.011 -0.836 . . . . 0.0 111.011 -179.986 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 146.59 32.7 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.482 1.78 . . . . 0.0 110.998 -179.984 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 62' ' ' HIS . . . . . . . . . . . . . 4.9 t-160 45.86 68.12 0.64 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.481 1.113 . . . . 0.0 109.6 -179.991 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 11.1 t60 -39.91 138.37 0.8 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 0.0 109.588 -179.975 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . 0.521 ' O ' ' CB ' ' A' ' 65' ' ' HIS . 5.7 t60 -112.98 166.28 11.55 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.513 1.133 . . . . 0.0 109.647 -179.994 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . 0.521 ' CB ' ' O ' ' A' ' 64' ' ' HIS . 0.6 OUTLIER 161.38 93.8 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 109.607 -179.997 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -170.12 -174.23 1.7 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 110.267 -179.987 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 67' ' ' THR . . . . . 0.509 HG22 ' N ' ' A' ' 68' ' ' ARG . 23.9 m -159.56 171.5 19.53 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 110.416 -179.953 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . 0.509 ' N ' HG22 ' A' ' 67' ' ' THR . 0.0 OUTLIER -60.88 131.35 50.41 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 110.245 -179.966 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . -116.0 -64.93 0.37 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.5 1.125 . . . . 0.0 110.987 -179.986 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . 56.48 171.28 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.536 0.786 . . . . 0.0 109.289 179.987 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 81.6 m-85 -95.75 169.76 9.79 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.575 1.172 . . . . 0.0 110.997 -179.983 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 48.3 p -51.5 -58.5 6.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.128 . . . . 0.0 110.019 179.995 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 63.88 98.47 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.489 1.118 . . . . 0.0 109.945 179.97 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 18.6 p80 -126.84 164.24 21.83 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.52 1.138 . . . . 0.0 109.609 179.966 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 9.0 p-10 . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 109.309 -179.971 . . . . . . . . 0 0 . 1 . 024 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.321 0 CA-C-O 120.452 0.168 . . . . 0.0 111.034 . . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 2.7 tm-20 -47.41 148.41 1.36 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.515 1.134 . . . . 0.0 110.353 179.992 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 2.5 t -79.22 150.0 5.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.524 1.14 . . . . 0.0 109.302 -179.982 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -55.81 121.74 9.9 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.468 1.105 . . . . 0.0 109.258 -179.999 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 5.1 mtp -80.15 136.48 36.52 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.137 . . . . 0.0 111.013 179.966 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.718 HG22 ' H ' ' A' ' 7' ' ' SER . 1.7 p -88.11 -168.38 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.503 1.127 . . . . 0.0 109.343 179.989 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . 0.718 ' H ' HG22 ' A' ' 6' ' ' VAL . 98.4 p -132.71 161.33 34.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.986 -179.996 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -82.88 81.12 8.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.523 1.14 . . . . 0.0 109.282 -179.998 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 6.8 tt0 -52.05 167.57 0.11 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 110.285 179.98 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -92.08 154.71 18.56 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 0.0 110.054 179.964 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 18.4 m -40.01 158.49 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.474 1.109 . . . . 0.0 110.013 -179.972 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -104.76 61.27 0.39 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.522 1.139 . . . . 0.0 111.034 179.984 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 1.9 t -177.76 66.73 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 N-CA-C 108.346 -0.983 . . . . 0.0 108.346 -179.988 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.6 m-20 -99.3 24.28 8.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.108 . . . . 0.0 109.33 -179.977 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 63.03 98.83 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.489 1.118 . . . . 0.0 110.02 -179.965 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 25.1 m80 -115.07 58.92 0.71 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 109.599 -179.994 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . 0.493 ' N ' ' CD ' ' A' ' 18' ' ' PRO . 0.0 OUTLIER -65.49 -51.2 53.06 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.527 1.142 . . . . 0.0 111.005 -179.977 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 18' ' ' PRO . . . . . 0.493 ' CD ' ' N ' ' A' ' 17' ' ' MET . 18.4 Cg_endo -75.01 -179.06 4.62 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.497 1.788 . . . . 0.0 111.007 179.982 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 62.5 m-85 -40.87 145.51 0.2 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.119 . . . . 0.0 111.013 -179.986 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 130.76 -4.18 5.75 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.515 1.135 . . . . 0.0 110.982 -179.989 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 1.9 t80 -73.07 -28.59 62.4 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.429 0.723 . . . . 0.0 111.002 -179.994 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -59.9 -37.82 80.49 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.433 1.083 . . . . 0.0 109.306 -179.972 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -75.41 -5.3 44.23 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.503 1.127 . . . . 0.0 109.309 -179.985 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -82.8 -1.93 53.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.143 . . . . 0.0 110.316 179.956 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.34 -20.59 59.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 109.33 179.981 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.9 ttt180 -72.11 -31.17 65.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 0.0 110.318 -180.0 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.408 ' O ' ' N ' ' A' ' 31' ' ' GLU . . . -70.08 -30.95 68.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 109.286 -179.983 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -61.9 -30.99 71.25 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.436 1.085 . . . . 0.0 110.293 179.98 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -80.98 -25.2 37.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 110.285 -179.968 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -90.17 -28.87 18.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 110.262 -179.974 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.408 ' N ' ' O ' ' A' ' 27' ' ' ALA . 17.3 tt0 -70.07 -24.86 63.31 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.539 1.15 . . . . 0.0 110.352 179.978 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -59.63 -30.05 68.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.491 1.119 . . . . 0.0 110.287 179.985 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -89.77 -13.72 36.12 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.553 1.158 . . . . 0.0 109.3 -179.984 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.34 4.81 22.41 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 109.278 -179.969 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 47.0 t60 -90.5 -12.27 37.75 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 109.601 179.964 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -90.0 -20.07 23.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 110.006 -179.957 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -90.01 11.94 19.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 0.0 110.296 -179.98 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -87.68 -60.38 1.99 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.293 -179.98 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -62.05 100.3 0.16 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.552 1.157 . . . . 0.0 109.304 -179.986 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . 0.481 ' O ' ' HB3' ' A' ' 41' ' ' ALA . . . -88.57 -63.93 1.22 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.494 1.121 . . . . 0.0 109.338 179.986 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . 0.481 ' HB3' ' O ' ' A' ' 40' ' ' ALA . . . 70.41 60.98 0.22 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.106 . . . . 0.0 109.305 -179.977 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.448 ' O ' ' N ' ' A' ' 45' ' ' ALA . . . -116.99 -71.71 0.72 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.144 . . . . 0.0 109.303 179.958 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -49.31 -23.08 1.26 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 109.262 -179.962 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . 0.403 ' N ' ' C ' ' A' ' 42' ' ' ALA . 0.9 OUTLIER -93.71 -31.1 4.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 109.298 -179.956 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 42' ' ' ALA . . . -46.44 -56.84 5.33 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.12 . . . . 0.0 109.254 179.999 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -66.07 -53.47 37.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.452 1.095 . . . . 0.0 109.312 -179.977 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -58.98 -173.75 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.109 . . . . 0.0 109.271 -179.947 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 4.9 m 47.18 88.77 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.472 1.108 . . . . 0.0 110.387 179.99 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -48.59 -24.99 1.52 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.102 . . . . 0.0 109.309 -179.995 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -84.86 49.98 1.83 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 0.0 109.276 -179.999 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 51' ' ' VAL . . . . . 0.672 ' O ' HG12 ' A' ' 51' ' ' VAL . 49.1 t -152.2 63.22 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.128 . . . . 0.0 109.298 179.989 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 2.0 tp10 -108.11 166.44 10.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.548 1.155 . . . . 0.0 110.269 -179.975 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -120.16 57.06 0.58 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.484 1.115 . . . . 0.0 111.001 -179.97 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 54' ' ' THR . . . . . 0.455 ' O ' HG22 ' A' ' 54' ' ' THR . 23.8 m 62.71 59.9 1.38 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 0.767 . . . . 0.0 110.386 179.984 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . 38.07 -152.28 0.03 OUTLIER Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.429 1.081 . . . . 0.0 110.96 179.996 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -159.86 -58.37 0.01 OUTLIER Glycine 0 CA--C 1.531 1.032 0 N-CA-C 111.012 -0.835 . . . . 0.0 111.012 -179.991 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -169.85 162.08 9.27 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.557 0.798 . . . . 0.0 110.043 -179.995 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . 162.03 164.67 17.48 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.497 1.123 . . . . 0.0 110.97 -179.983 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 150.99 162.81 10.92 Favored Glycine 0 CA--C 1.531 1.037 0 N-CA-C 110.996 -0.841 . . . . 0.0 110.996 179.992 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -126.28 89.58 0.36 Allowed Glycine 0 CA--C 1.53 1.001 0 N-CA-C 110.97 -0.852 . . . . 0.0 110.97 -179.987 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.9 167.17 27.66 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.466 1.772 . . . . 0.0 111.021 179.953 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 62' ' ' HIS . . . . . . . . . . . . . 5.2 t-80 -159.59 71.29 0.49 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.485 1.116 . . . . 0.0 109.557 179.991 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 6.6 m80 -41.37 131.65 2.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.12 . . . . 0.0 109.528 -179.98 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . 0.423 ' O ' ' C ' ' A' ' 65' ' ' HIS . 1.5 t60 -178.75 86.35 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 109.604 179.946 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . 0.423 ' C ' ' O ' ' A' ' 64' ' ' HIS . 22.5 m170 -38.38 108.86 0.09 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 109.612 -179.99 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -176.11 177.79 1.53 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 0.0 110.304 179.977 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 13.9 m -157.31 160.5 38.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 110.392 -179.988 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 16.0 ptt85 -60.41 138.05 58.05 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.135 . . . . 0.0 110.335 179.949 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . 136.33 70.35 0.06 OUTLIER Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.516 1.135 . . . . 0.0 110.984 179.968 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -84.92 68.66 10.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 0.777 . . . . 0.0 109.293 -179.989 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -160.63 172.37 17.25 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.533 1.146 . . . . 0.0 110.993 -179.96 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 48.8 m 57.56 102.3 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.497 1.123 . . . . 0.0 110.008 -179.996 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 8.6 t -146.58 91.78 2.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.105 . . . . 0.0 110.024 -179.993 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 15.9 t-80 63.5 170.26 0.16 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.48 1.112 . . . . 0.0 109.608 -179.983 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 4.3 m-20 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.446 1.091 . . . . 0.0 109.32 -179.973 . . . . . . . . 0 0 . 1 . 025 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.272 0 CA-C-O 120.503 0.192 . . . . 0.0 110.996 . . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 2.7 mt-10 -41.08 151.85 0.06 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 110.27 -179.994 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 28.6 t -118.35 158.53 19.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.443 1.089 . . . . 0.0 109.327 -179.996 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -71.76 86.95 0.95 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 109.295 -179.997 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 5' ' ' MET . . . . . . . . . . . . . 25.8 ttm -105.68 115.03 29.55 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.118 . . . . 0.0 111.003 179.976 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.524 HG12 ' N ' ' A' ' 7' ' ' SER . 38.6 t -61.29 168.85 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.474 1.108 . . . . 0.0 109.331 -179.999 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . 0.524 ' N ' HG12 ' A' ' 6' ' ' VAL . 16.0 m -131.5 -168.7 2.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 110.011 179.991 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.26 -128.64 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.488 1.118 . . . . 0.0 109.295 -179.984 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 2.4 mp0 -45.74 164.34 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 110.299 -179.98 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 64.26 104.77 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.435 1.084 . . . . 0.0 109.968 -179.999 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 15.7 m -85.57 144.27 28.0 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.485 1.116 . . . . 0.0 109.98 179.98 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -43.77 -76.07 0.13 Allowed Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.455 1.097 . . . . 0.0 110.996 179.976 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 33.9 t -167.04 67.16 0.09 Allowed 'General case' 0 C--N 1.325 -0.496 0 N-CA-C 108.34 -0.985 . . . . 0.0 108.34 -179.994 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -93.62 24.36 4.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.124 . . . . 0.0 109.294 -179.996 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -155.94 83.29 1.01 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 109.992 179.97 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -126.92 62.34 1.33 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.503 1.127 . . . . 0.0 109.609 -179.994 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 31.4 mtp -52.38 156.36 3.01 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.478 1.111 . . . . 0.0 111.014 -179.999 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.09 161.57 38.29 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.488 1.783 . . . . 0.0 110.961 -179.974 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 49.3 m-85 -66.61 149.65 50.18 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.528 1.143 . . . . 0.0 111.012 -179.998 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -88.08 -106.92 0.97 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.526 1.141 . . . . 0.0 111.001 179.942 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 48.9 p90 -57.46 -18.16 16.98 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.551 0.795 . . . . 0.0 110.951 -179.945 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -90.78 33.58 0.93 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.527 1.142 . . . . 0.0 109.317 -179.982 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -90.1 -6.37 55.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 109.283 -179.984 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 5.9 mp0 -81.3 -1.66 46.05 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.52 1.138 . . . . 0.0 110.255 -179.989 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.08 -20.42 62.58 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.549 1.155 . . . . 0.0 109.306 179.992 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 14.2 ttt180 -72.26 -31.22 65.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.118 . . . . 0.0 110.291 179.989 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -70.12 -30.92 68.23 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.469 1.106 . . . . 0.0 109.308 -179.976 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.03 -30.91 71.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.568 1.168 . . . . 0.0 110.242 -179.968 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -81.02 -25.19 37.38 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.535 1.147 . . . . 0.0 110.288 -179.969 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.18 -28.91 18.59 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.134 . . . . 0.0 110.27 179.994 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 -63.23 -26.68 68.9 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.472 1.107 . . . . 0.0 110.272 -179.951 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.42 -30.14 68.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 110.271 -179.974 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -90.02 -13.76 35.35 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.547 1.155 . . . . 0.0 109.303 -179.993 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.29 4.71 22.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.123 . . . . 0.0 109.249 -179.955 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 1.6 m80 -90.48 -12.28 37.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 109.585 -179.963 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 15.4 t -90.01 -19.93 23.85 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.501 1.126 . . . . 0.0 110.015 -179.988 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.97 11.97 18.94 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.498 1.124 . . . . 0.0 110.289 179.995 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -53.45 -41.39 66.07 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.566 1.166 . . . . 0.0 109.29 179.988 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -48.89 113.25 0.75 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.138 . . . . 0.0 109.321 179.987 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . 0.451 ' O ' ' N ' ' A' ' 42' ' ' ALA . . . -44.07 -72.54 0.06 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 0.0 109.295 179.988 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . 0.61 ' O ' ' HB2' ' A' ' 45' ' ' ALA . . . -38.95 97.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 0.0 109.291 -179.988 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.451 ' N ' ' O ' ' A' ' 40' ' ' ALA . . . -99.29 -75.37 0.57 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.526 1.141 . . . . 0.0 109.341 179.98 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 43' ' ' ALA . . . . . . . . . . . . . . . -54.23 -19.56 5.43 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.549 1.156 . . . . 0.0 109.333 179.962 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . 0.53 HG12 ' HB1' ' A' ' 41' ' ' ALA . 0.9 OUTLIER -90.73 -30.61 4.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 0.0 109.284 -179.978 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . 0.61 ' HB2' ' O ' ' A' ' 41' ' ' ALA . . . -47.98 -57.58 5.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.148 . . . . 0.0 109.309 179.967 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -66.16 -54.65 22.83 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.503 1.127 . . . . 0.0 109.3 -179.993 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -58.27 -165.64 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.13 . . . . 0.0 109.269 -179.984 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 49.5 m 59.87 62.21 1.73 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.454 1.096 . . . . 0.0 110.43 179.998 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -47.14 129.63 12.4 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 109.31 -179.979 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -84.84 50.04 1.84 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 0.0 109.291 -179.983 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 51' ' ' VAL . . . . . 0.757 HG13 ' O ' ' A' ' 51' ' ' VAL . 3.5 p -127.62 52.25 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.459 1.099 . . . . 0.0 109.295 179.998 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 34.3 tt0 -57.61 148.07 25.36 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.432 1.083 . . . . 0.0 110.246 -179.979 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 171.99 -55.8 0.17 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.501 1.126 . . . . 0.0 110.983 -179.982 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 47.3 m -41.41 142.68 0.54 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 0.774 . . . . 0.0 110.429 179.999 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . 147.3 -58.8 0.48 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.472 1.107 . . . . 0.0 110.962 -179.988 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -37.82 -90.16 0.01 OUTLIER Glycine 0 CA--C 1.531 1.036 0 N-CA-C 111.002 -0.839 . . . . 0.0 111.002 179.988 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 57' ' ' SER . . . . . . . . . . . . . 49.1 m 66.39 117.32 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.547 0.792 . . . . 0.0 110.015 179.964 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 58' ' ' GLY . . . . . . . . . . . . . . . -67.81 -172.03 6.15 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.473 1.108 . . . . 0.0 111.042 -179.988 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -95.08 -116.69 2.98 Favored Glycine 0 CA--C 1.53 1.007 0 N-CA-C 110.982 -0.847 . . . . 0.0 110.982 179.994 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . -153.4 -76.4 0.02 OUTLIER Glycine 0 CA--C 1.53 0.977 0 N-CA-C 110.985 -0.846 . . . . 0.0 110.985 179.988 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 61' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 179.27 6.26 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.494 1.786 . . . . 0.0 111.007 -179.977 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 62' ' ' HIS . . . . . 0.4 ' O ' ' C ' ' A' ' 63' ' ' HIS . 0.2 OUTLIER -138.67 149.64 45.37 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 109.589 179.998 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 63' ' ' HIS . . . . . 0.4 ' C ' ' O ' ' A' ' 62' ' ' HIS . 3.3 t-80 -39.87 158.58 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.56 1.163 . . . . 0.0 109.567 -179.958 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . 0.504 ' O ' ' CB ' ' A' ' 65' ' ' HIS . 6.2 p80 -84.66 163.71 19.07 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.51 1.131 . . . . 0.0 109.557 -179.992 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . 0.504 ' CB ' ' O ' ' A' ' 64' ' ' HIS . 0.1 OUTLIER 161.39 103.17 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.516 1.135 . . . . 0.0 109.615 179.987 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -109.53 177.32 4.77 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.467 1.104 . . . . 0.0 110.28 -179.996 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 67' ' ' THR . . . . . 0.496 HG22 ' N ' ' A' ' 68' ' ' ARG . 40.7 m -59.4 171.14 0.84 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.477 1.111 . . . . 0.0 110.4 -179.988 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . 0.496 ' N ' HG22 ' A' ' 67' ' ' THR . 0.0 OUTLIER -54.05 169.03 0.18 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.111 . . . . 0.0 110.287 -179.992 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 69' ' ' GLY . . . . . . . . . . . . . . . -153.54 88.35 0.13 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.511 1.132 . . . . 0.0 110.982 -179.989 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -120.41 159.74 24.5 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 0.745 . . . . 0.0 109.315 -179.995 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 71' ' ' TYR . . . . . . . . . . . . . 1.4 m-85 -123.49 140.77 52.67 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 0.0 110.98 -179.95 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 55.62 93.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.121 . . . . 0.0 109.988 179.969 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 44.1 m -157.08 97.62 1.68 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.134 . . . . 0.0 109.982 -179.971 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 74' ' ' HIS . . . . . . . . . . . . . 26.3 m-70 -161.31 136.59 7.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.618 179.946 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 75' ' ' ASP . . . . . . . . . . . . . 37.1 t0 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 109.315 -180.0 . . . . . . . . 0 0 . 1 stop_ save_