data_1wfd_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 1wfd _Structure_validation_residue.Date_analyzed 2016-10-07 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 110.028 -0.36 . . . . 0.0 110.028 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' THR . . . . . 0.45 ' O ' ' N ' ' A' ' 16' ' ' VAL . 1.2 m -50.0 -57.28 7.89 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.526 1.141 . . . . 0.0 110.389 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -45.12 -35.74 3.31 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.524 1.14 . . . . 0.0 109.305 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.65 -42.89 81.53 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 0.0 109.264 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.45 ' N ' ' O ' ' A' ' 13' ' ' THR . 35.4 t -58.13 -40.44 77.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 109.319 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.36 -59.15 2.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 109.275 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.445 ' CG1' ' N ' ' A' ' 19' ' ' LEU . 0.3 OUTLIER -50.24 -46.26 25.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.474 1.109 . . . . 0.0 109.244 -179.948 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.565 HD12 ' CE2' ' A' ' 68' ' ' TYR . 43.8 mt -59.88 -50.05 75.31 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.479 1.112 . . . . 0.0 109.267 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 3.2 mttm -53.96 -57.37 11.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.143 . . . . 0.0 109.31 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 17.5 mmt180 -50.53 -46.79 57.58 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 110.305 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . 0.411 ' O ' ' C ' ' A' ' 23' ' ' VAL . . . -49.2 -62.01 1.77 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.467 1.104 . . . . 0.0 109.298 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' VAL . . . . . 0.411 ' C ' ' O ' ' A' ' 22' ' ' ALA . 2.8 t -39.56 -57.13 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 0.0 109.288 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 17.2 mm-40 -47.38 -62.83 1.24 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.113 . . . . 0.0 110.311 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . 0.471 ' CD2' ' HD3' ' A' ' 30' ' ' ARG . 36.1 mt -47.4 -43.66 23.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.343 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -57.49 -38.69 74.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.449 1.093 . . . . 0.0 109.326 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -75.49 -25.17 57.08 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.451 1.095 . . . . 0.0 109.304 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -84.29 0.51 48.79 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.542 1.151 . . . . 0.0 110.364 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER 76.89 5.1 3.38 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 0.0 110.001 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . 0.471 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 3.8 mtt180 -88.35 57.57 4.31 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.522 1.139 . . . . 0.0 110.291 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 31' ' ' TYR . . . . . 0.414 ' HB3' ' CG2' ' A' ' 75' ' ' ILE . 28.0 m-85 -55.5 -35.18 65.32 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.112 . . . . 0.0 111.022 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.93 -18.59 34.94 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 0.0 110.306 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 7.0 mt-30 -107.06 -38.52 6.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.452 1.095 . . . . 0.0 110.293 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . 0.6 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -68.65 -20.75 64.47 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.53 1.144 . . . . 0.0 109.286 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . 0.447 ' HB2' ' CG2' ' A' ' 75' ' ' ILE . 2.7 tm? -68.47 -63.91 0.97 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.12 . . . . 0.0 109.323 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 36' ' ' VAL . . . . . 0.476 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 2.0 m -52.76 -49.3 47.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.558 1.161 . . . . 0.0 109.316 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 37' ' ' CYS . . . . . 0.476 ' N ' ' CG2' ' A' ' 36' ' ' VAL . 78.3 m -51.31 -53.28 37.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.106 . . . . 0.0 108.319 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 38' ' ' TYR . . . . . 0.6 ' CD2' ' O ' ' A' ' 34' ' ' ALA . 1.7 m-85 -56.79 -37.33 70.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.55 1.156 . . . . 0.0 111.016 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 3.7 mm-40 -73.19 -39.46 65.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 110.304 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 40' ' ' GLU . . . . . 0.419 ' HB2' ' CG2' ' A' ' 18' ' ' VAL . 1.3 mm-40 -57.15 -39.58 75.49 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 110.337 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 41' ' ' GLY . . . . . 0.429 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -74.79 -51.93 7.53 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.472 1.107 . . . . 0.0 111.033 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 42' ' ' ILE . . . . . 0.48 ' CD1' ' O ' ' A' ' 38' ' ' TYR . 5.8 mt -47.53 -50.79 8.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.514 0.773 . . . . 0.0 109.28 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 2.7 t0 -57.46 -41.86 81.38 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.114 . . . . 0.0 109.269 -179.936 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 31.3 mtm -67.44 -45.99 74.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 110.996 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.46 ' O ' ' N ' ' A' ' 48' ' ' VAL . 5.1 mt -62.3 -49.33 76.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 109.327 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 46' ' ' LEU . . . . . 0.407 ' C ' ' O ' ' A' ' 45' ' ' LEU . 6.9 mt -40.0 -57.21 1.68 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.515 1.135 . . . . 0.0 109.287 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 3.2 mt-30 -58.44 -37.28 75.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.12 . . . . 0.0 110.293 -179.962 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 48' ' ' VAL . . . . . 0.46 ' N ' ' O ' ' A' ' 45' ' ' LEU . 53.0 t -64.2 -53.29 45.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.552 1.157 . . . . 0.0 109.342 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 49' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.494 1.121 . . . . 0.0 109.347 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 110.271 -0.27 . . . . 0.0 110.271 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.2 OUTLIER -55.89 -56.32 22.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.468 1.105 . . . . 0.0 108.358 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 94.6 t -56.02 -55.7 16.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.107 . . . . 0.0 109.265 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 61' ' ' LEU . . . . . 0.447 ' O ' ' N ' ' A' ' 64' ' ' LYS . 18.1 mt -51.18 -66.46 0.38 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.475 1.109 . . . . 0.0 109.276 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 7.1 mtp180 -47.17 -32.21 4.18 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.478 1.112 . . . . 0.0 110.274 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -73.87 -33.22 63.98 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.137 . . . . 0.0 110.396 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . 0.578 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 2.2 mttt -75.97 -54.31 7.07 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 109.325 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 5.7 mt -48.84 -66.76 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 109.301 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 5.3 t -50.61 -47.47 58.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.112 . . . . 0.0 110.001 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -55.68 -24.53 40.51 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.532 1.145 . . . . 0.0 111.017 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 68' ' ' TYR . . . . . 0.578 ' CD2' ' O ' ' A' ' 64' ' ' LYS . 22.8 m-85 -99.08 -10.05 23.08 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.568 0.804 . . . . 0.0 110.983 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 17.4 mtp -85.15 -43.83 13.49 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 111.003 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 25.3 t0 -55.83 -53.94 50.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.452 1.095 . . . . 0.0 109.291 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 19.7 tpt180 -55.61 -53.82 51.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 110.334 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 72' ' ' ALA . . . . . 0.402 ' O ' ' CD2' ' A' ' 35' ' ' LEU . . . -47.93 -53.03 17.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.569 1.168 . . . . 0.0 109.301 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 73' ' ' GLU . . . . . 0.422 ' O ' ' C ' ' A' ' 74' ' ' ASN . 0.6 OUTLIER -53.11 -66.85 0.31 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.424 1.077 . . . . 0.0 110.319 -179.989 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . 0.422 ' C ' ' O ' ' A' ' 73' ' ' GLU . 1.5 m-20 -38.85 -40.06 0.59 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.482 1.114 . . . . 0.0 109.31 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.467 ' O ' ' N ' ' A' ' 79' ' ' LEU . 49.0 mt -68.73 -62.78 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 0.0 109.297 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -47.12 -50.85 19.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.315 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 77' ' ' LYS . . . . . 0.416 ' N ' ' HE2' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -55.08 -29.58 57.85 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.537 1.148 . . . . 0.0 109.274 179.999 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 78' ' ' TYR . . . . . 0.568 ' CE2' HD21 ' A' ' 79' ' ' LEU . 0.4 OUTLIER -89.49 -24.61 21.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.107 . . . . 0.0 111.013 -179.975 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 79' ' ' LEU . . . . . 0.568 HD21 ' CE2' ' A' ' 78' ' ' TYR . 97.0 mt . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.467 1.104 . . . . 0.0 109.28 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 110.015 -0.365 . . . . 0.0 110.015 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 17.7 m -50.24 -50.98 48.25 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.493 1.121 . . . . 0.0 110.417 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -45.9 -39.76 9.16 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.472 1.108 . . . . 0.0 109.287 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . 0.425 ' O ' ' N ' ' A' ' 19' ' ' LEU . . . -66.1 -50.16 65.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 0.0 109.282 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 32.8 t -50.5 -40.58 18.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.117 . . . . 0.0 109.294 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -73.0 -59.81 2.53 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.446 1.091 . . . . 0.0 109.318 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.441 ' CG2' ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -49.65 -32.07 6.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 109.259 -179.978 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.568 HD13 ' CE2' ' A' ' 68' ' ' TYR . 70.7 mt -75.98 -40.81 53.05 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 109.292 -179.956 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.91 -46.39 88.04 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.111 . . . . 0.0 109.323 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 15.2 mmt180 -61.89 -49.42 76.28 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.495 1.122 . . . . 0.0 110.309 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . 0.428 ' CB ' ' HB2' ' A' ' 37' ' ' CYS . . . -48.3 -53.24 17.99 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.535 1.147 . . . . 0.0 109.277 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 2.6 t -48.79 -47.21 16.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 109.319 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . 0.429 ' O ' ' N ' ' A' ' 27' ' ' ALA . 15.5 mm-40 -57.79 -61.86 2.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 110.3 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . 0.463 ' CD2' ' HD3' ' A' ' 30' ' ' ARG . 36.3 mt -47.24 -45.12 23.37 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.109 . . . . 0.0 109.3 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' ASP . . . . . 0.426 ' OD1' ' CD1' ' A' ' 75' ' ' ILE . 0.4 OUTLIER -57.05 -34.93 68.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 109.297 179.989 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . 0.429 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -78.23 -26.84 47.51 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.533 1.146 . . . . 0.0 109.326 -180.0 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . 0.425 ' O ' ' CB ' ' A' ' 29' ' ' SER . 3.8 mm-40 -83.25 -1.33 52.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 110.284 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' SER . . . . . 0.425 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 2.7 p 79.55 5.36 2.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 109.974 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . 0.463 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 9.7 mtt-85 -88.24 55.99 3.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.115 . . . . 0.0 110.317 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 31' ' ' TYR . . . . . . . . . . . . . 27.4 m-85 -53.47 -37.33 62.56 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.127 . . . . 0.0 111.009 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.54 -17.98 25.86 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.477 1.111 . . . . 0.0 110.281 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . 0.408 ' O ' ' SG ' ' A' ' 37' ' ' CYS . 6.8 mt-30 -106.48 -37.21 6.56 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.513 1.133 . . . . 0.0 110.282 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . 0.598 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -70.16 -19.9 63.17 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.437 1.086 . . . . 0.0 109.283 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . 0.427 ' HB2' ' CG2' ' A' ' 75' ' ' ILE . 2.6 tm? -68.75 -64.31 0.89 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.557 1.161 . . . . 0.0 109.291 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 36' ' ' VAL . . . . . 0.483 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 2.0 m -51.14 -49.73 27.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 109.329 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 37' ' ' CYS . . . . . 0.483 ' N ' ' CG2' ' A' ' 36' ' ' VAL . 85.9 m -50.94 -58.45 6.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.447 1.092 . . . . 0.0 108.29 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 38' ' ' TYR . . . . . 0.598 ' CD2' ' O ' ' A' ' 34' ' ' ALA . 2.2 m-85 -51.77 -37.39 51.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.461 1.101 . . . . 0.0 110.968 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 3.7 mm-40 -72.11 -40.9 67.81 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 110.299 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 40' ' ' GLU . . . . . 0.441 ' HB2' ' CG2' ' A' ' 18' ' ' VAL . 2.3 mm-40 -57.23 -42.11 80.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 0.0 110.299 179.946 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -70.32 -48.12 39.82 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.447 1.092 . . . . 0.0 110.933 -179.929 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 42' ' ' ILE . . . . . 0.48 ' CD1' ' O ' ' A' ' 38' ' ' TYR . 5.7 mt -53.38 -51.04 44.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.536 0.786 . . . . 0.0 109.288 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 5.0 t0 -56.14 -42.6 77.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 0.0 109.276 -179.967 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 44' ' ' MET . . . . . 0.444 ' O ' ' CG2' ' A' ' 48' ' ' VAL . 28.4 mtm -66.41 -46.61 75.97 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.509 1.13 . . . . 0.0 110.963 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.464 ' CD1' HD11 ' A' ' 19' ' ' LEU . 7.3 mt -61.67 -52.0 66.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.268 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 46' ' ' LEU . . . . . 0.416 ' C ' ' O ' ' A' ' 45' ' ' LEU . 6.9 mt -39.0 -58.52 1.1 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 109.3 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 4.7 mt-30 -58.15 -38.93 77.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.477 1.11 . . . . 0.0 110.328 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 48' ' ' VAL . . . . . 0.446 ' N ' ' O ' ' A' ' 45' ' ' LEU . 61.7 t -61.33 -52.52 60.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 109.288 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 49' ' ' LEU . . . . . 0.43 HD21 ' CG ' ' A' ' 62' ' ' ARG . 28.9 tp . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.277 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 3.0 mtt180 . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 110.267 -0.272 . . . . 0.0 110.267 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.4 OUTLIER -57.25 -53.58 56.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.525 1.14 . . . . 0.0 108.306 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 67.8 t -57.67 -47.24 86.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.48 1.113 . . . . 0.0 109.304 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 61' ' ' LEU . . . . . 0.451 ' O ' ' N ' ' A' ' 64' ' ' LYS . 15.2 mt -57.14 -62.97 1.38 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.311 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 62' ' ' ARG . . . . . 0.43 ' CG ' HD21 ' A' ' 49' ' ' LEU . 4.5 mtp180 -46.46 -32.94 3.61 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.446 1.091 . . . . 0.0 110.292 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -76.8 -33.12 58.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.439 1.087 . . . . 0.0 110.44 179.958 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . 0.54 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 1.4 mttm -76.19 -58.07 3.5 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 109.311 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.7 mt -45.16 -65.71 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.493 1.12 . . . . 0.0 109.275 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 54.0 p -52.2 -48.96 64.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 109.954 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -54.17 -26.59 36.17 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.518 1.136 . . . . 0.0 111.012 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 68' ' ' TYR . . . . . 0.568 ' CE2' HD13 ' A' ' 19' ' ' LEU . 27.6 m-85 -96.04 -14.79 22.68 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.54 0.788 . . . . 0.0 111.05 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 15.6 mtp -82.62 -35.9 26.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.124 . . . . 0.0 110.999 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 16.2 t70 -62.41 -49.53 75.11 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 109.298 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 4.6 tpt180 -59.83 -44.54 93.99 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 110.315 179.936 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -58.91 -57.74 11.74 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 109.252 -179.941 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 73' ' ' GLU . . . . . 0.41 ' O ' ' C ' ' A' ' 74' ' ' ASN . 0.8 OUTLIER -48.11 -66.4 0.41 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 0.0 110.348 179.984 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . 0.41 ' C ' ' O ' ' A' ' 73' ' ' GLU . 0.4 OUTLIER -39.61 -45.12 1.58 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.537 1.148 . . . . 0.0 109.342 179.974 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.466 ' O ' ' N ' ' A' ' 79' ' ' LEU . 54.5 mt -63.51 -62.36 1.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 109.282 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -46.42 -51.44 15.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.115 . . . . 0.0 109.323 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 77' ' ' LYS . . . . . 0.525 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -54.89 -31.46 59.93 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.509 1.131 . . . . 0.0 109.288 -179.962 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 78' ' ' TYR . . . . . 0.552 ' CE2' HD23 ' A' ' 79' ' ' LEU . 0.5 OUTLIER -86.84 -24.66 24.87 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 0.0 110.977 -179.967 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 79' ' ' LEU . . . . . 0.552 HD23 ' CE2' ' A' ' 78' ' ' TYR . 98.1 mt . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 0.0 109.303 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.956 -0.387 . . . . 0.0 109.956 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' THR . . . . . 0.401 ' O ' ' C ' ' A' ' 14' ' ' ALA . 1.3 m -45.41 -60.03 2.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 110.363 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.401 ' C ' ' O ' ' A' ' 13' ' ' THR . . . -40.39 -39.24 0.94 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 109.295 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . 0.416 ' O ' ' N ' ' A' ' 19' ' ' LEU . . . -65.83 -52.99 45.86 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.453 1.095 . . . . 0.0 109.29 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 29.0 t -49.64 -40.42 15.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 109.326 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.66 -60.18 2.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.465 1.103 . . . . 0.0 109.31 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.458 ' CG2' ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -49.04 -32.1 4.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 109.3 179.947 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.528 HD11 ' CE2' ' A' ' 68' ' ' TYR . 73.5 mt -76.24 -40.4 52.06 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.526 1.141 . . . . 0.0 109.327 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.51 -46.17 87.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.439 1.087 . . . . 0.0 109.299 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 15.1 mmt180 -61.85 -52.57 63.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 0.0 110.278 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . 0.459 ' CB ' ' HB2' ' A' ' 37' ' ' CYS . . . -44.5 -58.75 2.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 0.0 109.321 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 2.8 t -41.74 -54.61 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.482 1.113 . . . . 0.0 109.312 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . 0.429 ' O ' ' N ' ' A' ' 27' ' ' ALA . 7.1 mm-40 -50.48 -62.5 1.55 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.504 1.128 . . . . 0.0 110.323 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . 0.462 ' CD2' ' HD3' ' A' ' 30' ' ' ARG . 32.9 mt -46.57 -45.42 18.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 0.0 109.322 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' ASP . . . . . 0.434 ' OD1' ' CD1' ' A' ' 75' ' ' ILE . 0.3 OUTLIER -56.3 -36.85 69.12 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.498 1.124 . . . . 0.0 109.264 -179.982 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . 0.429 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -76.63 -26.12 54.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 0.0 109.253 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . 0.409 ' O ' ' CB ' ' A' ' 29' ' ' SER . 4.3 mm-40 -83.39 -1.43 53.4 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.515 1.134 . . . . 0.0 110.273 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' SER . . . . . 0.409 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 2.7 p 78.41 6.92 2.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.537 1.148 . . . . 0.0 109.985 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . 0.462 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 4.3 mtt180 -89.78 54.85 2.98 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 0.0 110.27 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 31' ' ' TYR . . . . . . . . . . . . . 27.8 m-85 -52.93 -32.57 46.35 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.45 1.094 . . . . 0.0 110.955 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -61.64 -17.47 55.48 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 110.3 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 7.7 mt-30 -108.47 -36.56 6.19 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.495 1.122 . . . . 0.0 110.248 -179.97 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . 0.593 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -69.4 -20.74 63.81 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.487 1.117 . . . . 0.0 109.246 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . 0.452 ' HB2' ' CG2' ' A' ' 75' ' ' ILE . 2.8 tm? -69.27 -65.91 0.65 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 109.319 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 36' ' ' VAL . . . . . 0.488 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 2.0 m -49.02 -49.73 15.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 109.293 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 37' ' ' CYS . . . . . 0.488 ' N ' ' CG2' ' A' ' 36' ' ' VAL . 76.9 m -51.5 -59.8 3.85 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 0.0 108.291 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 38' ' ' TYR . . . . . 0.593 ' CD2' ' O ' ' A' ' 34' ' ' ALA . 1.9 m-85 -49.66 -38.36 32.17 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.1 . . . . 0.0 110.965 -179.941 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 5.2 mm-40 -71.72 -42.2 67.62 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.484 1.115 . . . . 0.0 110.315 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 40' ' ' GLU . . . . . 0.458 ' HB2' ' CG2' ' A' ' 18' ' ' VAL . 2.6 mm-40 -55.45 -41.95 73.6 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.145 . . . . 0.0 110.321 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 41' ' ' GLY . . . . . 0.457 ' CA ' HG13 ' A' ' 18' ' ' VAL . . . -72.19 -49.51 20.86 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.471 1.107 . . . . 0.0 110.98 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 42' ' ' ILE . . . . . 0.486 ' CD1' ' O ' ' A' ' 38' ' ' TYR . 4.8 mt -49.8 -51.97 14.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.482 0.754 . . . . 0.0 109.329 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 2.8 t0 -52.95 -46.56 68.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 109.348 179.937 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 29.3 mtm -62.45 -51.22 68.37 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.517 1.135 . . . . 0.0 110.996 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.461 ' O ' ' N ' ' A' ' 48' ' ' VAL . 10.4 mt -57.06 -51.43 69.31 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.504 1.128 . . . . 0.0 109.342 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 46' ' ' LEU . . . . . 0.413 ' C ' ' O ' ' A' ' 45' ' ' LEU . 6.9 mt -39.26 -60.45 0.9 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.522 1.139 . . . . 0.0 109.285 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 2.9 mt-30 -56.44 -36.71 69.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 1.103 . . . . 0.0 110.322 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 48' ' ' VAL . . . . . 0.461 ' N ' ' O ' ' A' ' 45' ' ' LEU . 48.8 t -65.58 -51.84 58.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.463 1.102 . . . . 0.0 109.281 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 49' ' ' LEU . . . . . 0.464 ' CD2' ' HG2' ' A' ' 58' ' ' ARG . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.114 . . . . 0.0 109.247 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . 0.464 ' HG2' ' CD2' ' A' ' 49' ' ' LEU . 6.8 mtt180 . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 110.284 -0.265 . . . . 0.0 110.284 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -55.93 -49.97 72.01 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.109 . . . . 0.0 108.343 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 90.2 t -63.04 -47.83 90.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 109.281 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 61' ' ' LEU . . . . . 0.429 ' O ' ' N ' ' A' ' 64' ' ' LYS . 28.9 mt -55.17 -63.59 1.11 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.504 1.127 . . . . 0.0 109.308 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 62' ' ' ARG . . . . . 0.417 ' NH1' HD12 ' A' ' 49' ' ' LEU . 3.3 mtp85 -48.8 -30.55 5.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.112 . . . . 0.0 110.324 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -74.48 -31.08 62.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 110.437 179.945 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . 0.579 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 2.7 mttm -78.46 -53.62 7.05 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 109.271 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 5.8 mt -50.1 -66.04 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.308 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 90.8 p -49.44 -48.16 47.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.549 1.156 . . . . 0.0 109.996 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -54.4 -36.49 58.07 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.476 1.11 . . . . 0.0 110.958 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 68' ' ' TYR . . . . . 0.579 ' CD2' ' O ' ' A' ' 64' ' ' LYS . 30.0 m-85 -85.0 -14.05 48.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.463 0.743 . . . . 0.0 110.983 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 12.0 mtp -82.24 -44.31 16.48 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 1.129 . . . . 0.0 111.028 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 12.9 t70 -54.82 -55.09 33.95 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 109.302 179.958 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 71' ' ' ARG . . . . . 0.413 ' NE ' ' OD2' ' A' ' 26' ' ' ASP . 6.2 tpt180 -53.42 -52.7 58.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 110.302 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -51.49 -58.18 6.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.441 1.088 . . . . 0.0 109.251 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 73' ' ' GLU . . . . . 0.4 ' O ' ' C ' ' A' ' 74' ' ' ASN . 1.9 mt-10 -46.07 -65.53 0.53 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.494 1.121 . . . . 0.0 110.281 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . 0.4 ' C ' ' O ' ' A' ' 73' ' ' GLU . 1.6 m-20 -40.3 -47.36 2.48 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 1.138 . . . . 0.0 109.339 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.469 ' CG2' HD13 ' A' ' 79' ' ' LEU . 53.2 mt -61.06 -62.15 1.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.491 1.12 . . . . 0.0 109.333 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -46.48 -52.42 13.26 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.489 1.118 . . . . 0.0 109.281 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 77' ' ' LYS . . . . . 0.534 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -54.26 -30.77 51.66 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.113 . . . . 0.0 109.272 -179.982 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 78' ' ' TYR . . . . . 0.564 ' CE2' HD21 ' A' ' 79' ' ' LEU . 0.6 OUTLIER -88.41 -21.73 24.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.452 1.095 . . . . 0.0 111.016 179.987 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 79' ' ' LEU . . . . . 0.564 HD21 ' CE2' ' A' ' 78' ' ' TYR . 97.0 mt . . . . . 0 C--N 1.324 -0.528 0 O-C-N 124.552 1.157 . . . . 0.0 109.306 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 110.031 -0.359 . . . . 0.0 110.031 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' THR . . . . . 0.416 ' O ' ' N ' ' A' ' 16' ' ' VAL . 18.4 m -50.62 -56.45 11.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 110.385 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -42.36 -38.75 1.94 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.531 1.144 . . . . 0.0 109.27 -179.954 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . 0.468 ' HB3' ' CB ' ' A' ' 44' ' ' MET . . . -68.03 -48.06 66.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.563 1.164 . . . . 0.0 109.269 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.416 ' N ' ' O ' ' A' ' 13' ' ' THR . 35.3 t -54.47 -40.45 49.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.537 1.148 . . . . 0.0 109.286 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.71 -60.47 2.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 109.31 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.428 HG11 ' N ' ' A' ' 19' ' ' LEU . 0.3 OUTLIER -49.85 -36.25 11.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.514 1.133 . . . . 0.0 109.271 -179.996 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.572 HD11 ' CE2' ' A' ' 68' ' ' TYR . 36.1 mt -70.51 -40.97 73.2 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.47 1.106 . . . . 0.0 109.31 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.16 -51.54 67.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.539 1.149 . . . . 0.0 109.304 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 5.8 mmt85 -57.15 -48.83 77.73 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 110.321 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -45.2 -60.41 2.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.452 1.095 . . . . 0.0 109.301 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 66.2 t -40.47 -55.9 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 0.0 109.3 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 17.5 mt-10 -48.85 -56.55 8.42 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.47 1.106 . . . . 0.0 110.311 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . 0.468 ' CD2' ' HD3' ' A' ' 30' ' ' ARG . 32.1 mt -54.4 -41.15 68.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.46 1.1 . . . . 0.0 109.323 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' ASP . . . . . 0.421 ' N ' ' HB2' ' A' ' 34' ' ' ALA . 0.5 OUTLIER -60.79 -30.5 70.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 0.0 109.298 -179.996 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -86.96 -23.19 25.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 0.0 109.324 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . 0.411 ' O ' ' CB ' ' A' ' 29' ' ' SER . 3.0 mm-40 -84.8 -0.95 55.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.461 1.1 . . . . 0.0 110.323 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' SER . . . . . 0.411 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 2.5 p 78.35 1.21 2.66 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.54 1.15 . . . . 0.0 110.027 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . 0.468 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 2.7 mtt180 -84.01 58.25 4.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.115 . . . . 0.0 110.298 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 31' ' ' TYR . . . . . . . . . . . . . 26.3 m-85 -53.58 -43.88 68.89 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 0.0 110.999 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 32' ' ' GLN . . . . . 0.414 ' HA ' ' CD1' ' A' ' 79' ' ' LEU . 0.0 OUTLIER -53.17 -19.86 3.39 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 110.28 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . 0.468 ' HB3' ' CD1' ' A' ' 25' ' ' LEU . 1.5 mt-30 -103.17 -47.63 4.27 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.556 1.16 . . . . 0.0 110.309 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . 0.596 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -56.36 -31.56 63.91 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.124 . . . . 0.0 109.319 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . 0.458 ' CD2' ' O ' ' A' ' 72' ' ' ALA . 3.1 tm? -66.7 -56.78 9.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.132 . . . . 0.0 109.32 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 36' ' ' VAL . . . . . . . . . . . . . 30.3 t -51.05 -54.54 10.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.127 . . . . 0.0 109.292 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 82.1 m -53.34 -55.51 24.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 0.0 108.305 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 38' ' ' TYR . . . . . 0.596 ' CD2' ' O ' ' A' ' 34' ' ' ALA . 1.8 m-85 -48.75 -45.62 40.0 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 110.969 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 34.2 mm-40 -58.4 -48.62 80.05 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.128 . . . . 0.0 110.299 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 40' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -53.36 -48.98 68.09 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.476 1.11 . . . . 0.0 110.291 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 41' ' ' GLY . . . . . 0.402 ' N ' HG13 ' A' ' 18' ' ' VAL . . . -60.73 -52.59 51.53 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.505 1.128 . . . . 0.0 110.971 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 42' ' ' ILE . . . . . . . . . . . . . 4.8 mt -51.51 -55.2 9.24 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.516 0.774 . . . . 0.0 109.296 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -49.66 -49.69 46.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 0.0 109.255 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 44' ' ' MET . . . . . 0.468 ' CB ' ' HB3' ' A' ' 15' ' ' ALA . 30.3 mtm -59.05 -53.89 53.26 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.516 1.135 . . . . 0.0 111.037 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.465 ' O ' ' N ' ' A' ' 48' ' ' VAL . 11.3 mt -53.5 -52.75 58.59 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.479 1.112 . . . . 0.0 109.302 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 46' ' ' LEU . . . . . 0.406 ' C ' ' O ' ' A' ' 45' ' ' LEU . 6.8 mt -39.59 -60.96 0.88 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.517 1.136 . . . . 0.0 109.271 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 1.9 mt-30 -56.41 -34.97 67.27 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.432 1.083 . . . . 0.0 110.25 -179.927 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 48' ' ' VAL . . . . . 0.465 ' N ' ' O ' ' A' ' 45' ' ' LEU . 39.9 t -67.87 -64.19 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.441 1.088 . . . . 0.0 109.289 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 49' ' ' LEU . . . . . 0.452 ' CD2' ' HA ' ' A' ' 58' ' ' ARG . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.117 . . . . 0.0 109.293 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . 0.452 ' HA ' ' CD2' ' A' ' 49' ' ' LEU . 4.8 mtp85 . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 110.33 -0.248 . . . . 0.0 110.33 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 1.8 t -53.13 -55.57 23.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.439 1.087 . . . . 0.0 108.299 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 69.2 t -61.99 -56.33 18.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.115 . . . . 0.0 109.305 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 61' ' ' LEU . . . . . 0.441 ' O ' ' N ' ' A' ' 64' ' ' LYS . 15.0 mt -45.64 -65.77 0.5 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.474 1.109 . . . . 0.0 109.276 -179.95 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 78.1 mtt180 -47.49 -32.06 4.86 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.472 1.107 . . . . 0.0 110.267 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -76.77 -31.49 57.07 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.507 1.129 . . . . 0.0 110.374 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . 0.504 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 2.2 mtmp? -78.23 -55.39 5.3 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.488 1.118 . . . . 0.0 109.29 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.9 mt -45.86 -66.9 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.477 1.11 . . . . 0.0 109.313 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 2.5 t -50.81 -44.58 59.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 110.009 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -54.18 -36.61 57.28 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.555 1.16 . . . . 0.0 111.063 179.955 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 68' ' ' TYR . . . . . 0.572 ' CE2' HD11 ' A' ' 19' ' ' LEU . 51.2 m-85 -87.37 -9.7 54.08 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.49 0.759 . . . . 0.0 111.003 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 9.5 mtp -86.95 -46.64 9.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.145 . . . . 0.0 111.033 179.956 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 51.0 t0 -57.97 -45.7 86.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 109.276 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 6.6 tpt180 -64.64 -50.91 65.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.466 1.104 . . . . 0.0 110.294 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 72' ' ' ALA . . . . . 0.458 ' O ' ' CD2' ' A' ' 35' ' ' LEU . . . -56.72 -53.23 60.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.496 1.122 . . . . 0.0 109.249 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 73' ' ' GLU . . . . . . . . . . . . . 4.0 mt-10 -47.99 -67.95 0.23 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.138 . . . . 0.0 110.263 -179.945 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -39.52 -43.76 1.32 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.497 1.123 . . . . 0.0 109.282 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.461 ' O ' ' N ' ' A' ' 79' ' ' LEU . 34.0 mt -65.0 -57.55 10.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 109.291 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 76' ' ' LYS . . . . . 0.452 ' HG3' ' CD1' ' A' ' 35' ' ' LEU . 0.3 OUTLIER -49.33 -51.34 35.06 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 109.329 179.981 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 77' ' ' LYS . . . . . 0.447 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -55.2 -27.48 46.28 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.45 1.094 . . . . 0.0 109.258 -179.974 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 78' ' ' TYR . . . . . 0.546 ' CE2' HD22 ' A' ' 79' ' ' LEU . 0.4 OUTLIER -91.36 -23.1 20.18 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 110.978 -179.967 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 79' ' ' LEU . . . . . 0.546 HD22 ' CE2' ' A' ' 78' ' ' TYR . 94.4 mt . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.281 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 109.948 -0.39 . . . . 0.0 109.948 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 3.2 m -44.67 -54.69 5.94 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.527 1.142 . . . . 0.0 110.407 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -42.84 -40.99 3.1 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.143 . . . . 0.0 109.325 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . 0.421 ' O ' ' N ' ' A' ' 19' ' ' LEU . . . -63.89 -52.77 58.4 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 109.314 179.936 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 27.9 t -48.82 -40.17 11.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.138 . . . . 0.0 109.276 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.93 -60.55 2.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.131 . . . . 0.0 109.294 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.452 ' CG2' ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -50.01 -30.22 6.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.553 1.158 . . . . 0.0 109.334 -179.979 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.56 HD12 ' CE2' ' A' ' 68' ' ' TYR . 72.7 mt -76.97 -40.39 47.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.547 1.155 . . . . 0.0 109.335 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.88 -47.31 85.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.543 1.152 . . . . 0.0 109.297 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . 0.405 ' NH2' HD13 ' A' ' 25' ' ' LEU . 0.1 OUTLIER -61.05 -53.94 51.0 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.46 1.1 . . . . 0.0 110.278 -179.972 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . 0.426 ' CB ' ' HB2' ' A' ' 37' ' ' CYS . . . -42.27 -59.03 1.95 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.123 . . . . 0.0 109.283 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 3.0 t -41.93 -54.29 0.67 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.532 1.145 . . . . 0.0 109.283 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . 0.444 ' O ' ' N ' ' A' ' 27' ' ' ALA . 79.7 mm-40 -51.71 -62.39 1.66 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.126 . . . . 0.0 110.292 -179.95 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . 0.464 ' CD2' ' HD3' ' A' ' 30' ' ' ARG . 43.0 mt -45.8 -45.17 14.64 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.503 1.127 . . . . 0.0 109.3 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -57.05 -37.63 72.08 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.484 1.115 . . . . 0.0 109.301 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . 0.444 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -76.9 -25.21 52.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.142 . . . . 0.0 109.308 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . 0.42 ' O ' ' CB ' ' A' ' 29' ' ' SER . 2.7 mm-40 -84.26 -0.72 53.43 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.526 1.141 . . . . 0.0 110.303 179.95 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' SER . . . . . 0.42 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 3.0 p 79.16 3.16 2.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.539 1.15 . . . . 0.0 110.023 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . 0.464 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 0.5 OUTLIER -87.43 61.28 6.52 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 110.276 -179.969 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 31' ' ' TYR . . . . . . . . . . . . . 29.1 m-85 -58.71 -36.83 74.89 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.122 . . . . 0.0 111.031 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -57.88 -19.66 31.11 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 110.328 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . 0.409 ' O ' ' SG ' ' A' ' 37' ' ' CYS . 13.6 mt-30 -105.22 -37.62 6.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.546 1.154 . . . . 0.0 110.261 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . 0.608 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -68.39 -20.24 64.67 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.141 . . . . 0.0 109.307 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . 0.413 ' HB2' ' CG2' ' A' ' 75' ' ' ILE . 2.2 tm? -69.31 -66.2 0.61 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.119 . . . . 0.0 109.318 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 36' ' ' VAL . . . . . 0.478 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 2.0 m -48.88 -49.28 15.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 109.339 179.948 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 37' ' ' CYS . . . . . 0.478 ' N ' ' CG2' ' A' ' 36' ' ' VAL . 75.5 m -52.26 -60.02 3.71 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.514 1.134 . . . . 0.0 108.291 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 38' ' ' TYR . . . . . 0.608 ' CD2' ' O ' ' A' ' 34' ' ' ALA . 1.9 m-85 -49.21 -39.01 28.18 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 0.0 111.027 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 3.5 mm-40 -73.03 -38.84 66.39 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.561 1.163 . . . . 0.0 110.263 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 40' ' ' GLU . . . . . 0.452 ' HB2' ' CG2' ' A' ' 18' ' ' VAL . 2.5 mm-40 -56.66 -42.77 79.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.14 . . . . 0.0 110.337 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -72.96 -43.26 41.66 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.496 1.122 . . . . 0.0 111.022 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 42' ' ' ILE . . . . . 0.494 ' CD1' ' O ' ' A' ' 38' ' ' TYR . 4.6 mt -56.23 -54.19 30.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.5 0.765 . . . . 0.0 109.3 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 8.5 t0 -54.61 -39.55 68.0 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.538 1.149 . . . . 0.0 109.321 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 33.9 mtm -69.82 -45.61 67.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.45 1.093 . . . . 0.0 110.964 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.47 HD13 ' CD1' ' A' ' 19' ' ' LEU . 5.0 mt -63.24 -49.09 75.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.452 1.095 . . . . 0.0 109.292 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 46' ' ' LEU . . . . . 0.413 ' C ' ' O ' ' A' ' 45' ' ' LEU . 6.7 mt -39.51 -57.58 1.43 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.478 1.111 . . . . 0.0 109.295 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 4.9 mt-30 -58.35 -38.25 76.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 110.343 179.944 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 48' ' ' VAL . . . . . 0.458 ' N ' ' O ' ' A' ' 45' ' ' LEU . 60.4 t -63.21 -50.11 80.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 0.0 109.333 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 49' ' ' LEU . . . . . 0.468 ' CD2' ' HG2' ' A' ' 58' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 109.276 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . 0.468 ' HG2' ' CD2' ' A' ' 49' ' ' LEU . 5.1 mtt-85 . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 110.315 -0.254 . . . . 0.0 110.315 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -57.05 -51.71 68.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 0.0 108.354 179.943 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 95.0 t -59.69 -53.92 41.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.12 . . . . 0.0 109.314 179.956 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 61' ' ' LEU . . . . . 0.45 ' O ' ' N ' ' A' ' 64' ' ' LYS . 57.6 mt -51.61 -61.56 2.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.358 179.953 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 4.8 mtt180 -47.72 -31.1 4.39 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 110.295 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -77.09 -31.73 56.17 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 110.406 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . 0.594 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 4.2 mttm -78.0 -58.0 3.49 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 109.323 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 5.5 mt -46.77 -65.31 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.109 . . . . 0.0 109.255 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 11.8 t -52.54 -47.63 66.62 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 0.0 110.01 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -55.8 -20.98 27.99 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.463 1.102 . . . . 0.0 111.023 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 68' ' ' TYR . . . . . 0.594 ' CD2' ' O ' ' A' ' 64' ' ' LYS . 26.2 m-85 -102.48 -9.56 20.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 0.758 . . . . 0.0 111.004 179.97 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 20.7 mtp -87.0 -39.44 15.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 110.957 -179.949 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 11.3 t0 -59.72 -51.31 70.34 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.547 1.154 . . . . 0.0 109.266 -179.961 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 11.9 tpt180 -58.37 -48.08 81.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 0.0 110.33 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -54.36 -51.68 64.03 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 0.0 109.327 179.927 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 73' ' ' GLU . . . . . 0.409 ' O ' ' C ' ' A' ' 74' ' ' ASN . 1.9 mt-10 -52.64 -65.95 0.47 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.114 . . . . 0.0 110.335 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . 0.409 ' C ' ' O ' ' A' ' 73' ' ' GLU . 1.7 m-20 -39.52 -45.61 1.6 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 0.0 109.302 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.48 ' O ' ' N ' ' A' ' 79' ' ' LEU . 53.1 mt -63.09 -63.44 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 109.301 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -45.36 -53.04 9.11 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.505 1.128 . . . . 0.0 109.27 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 77' ' ' LYS . . . . . 0.514 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -53.1 -33.47 52.35 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.532 1.145 . . . . 0.0 109.286 -179.964 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 78' ' ' TYR . . . . . 0.546 ' CE2' HD22 ' A' ' 79' ' ' LEU . 0.6 OUTLIER -85.45 -24.17 27.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 111.023 179.987 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 79' ' ' LEU . . . . . 0.546 HD22 ' CE2' ' A' ' 78' ' ' TYR . 99.2 mt . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.579 1.174 . . . . 0.0 109.276 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.964 -0.384 . . . . 0.0 109.964 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' THR . . . . . 0.41 ' O ' ' N ' ' A' ' 16' ' ' VAL . 1.1 m -52.37 -62.85 1.38 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.464 1.102 . . . . 0.0 110.397 -179.944 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -40.65 -37.21 0.7 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.291 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . 0.417 ' O ' ' N ' ' A' ' 19' ' ' LEU . . . -67.78 -52.85 32.44 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 109.318 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.41 ' N ' ' O ' ' A' ' 13' ' ' THR . 33.5 t -48.8 -39.98 11.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.564 1.165 . . . . 0.0 109.255 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -73.39 -59.68 2.6 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.55 1.156 . . . . 0.0 109.282 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.416 HG13 ' N ' ' A' ' 19' ' ' LEU . 0.3 OUTLIER -49.74 -30.05 5.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.33 -179.992 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.501 HD12 ' CE2' ' A' ' 68' ' ' TYR . 85.9 mt -78.68 -40.69 33.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 109.305 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.36 -45.71 93.25 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.119 . . . . 0.0 109.338 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.36 -53.74 43.97 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.132 . . . . 0.0 110.288 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -40.82 -59.0 1.52 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.504 1.128 . . . . 0.0 109.283 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 54.1 t -41.6 -51.11 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.554 1.159 . . . . 0.0 109.313 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . 0.444 ' O ' ' N ' ' A' ' 27' ' ' ALA . 15.6 mt-10 -53.0 -62.12 1.86 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.522 1.139 . . . . 0.0 110.285 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . 0.461 ' CD2' ' HD3' ' A' ' 30' ' ' ARG . 41.5 mt -48.06 -42.56 28.95 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.525 1.14 . . . . 0.0 109.326 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' ASP . . . . . 0.406 ' N ' ' HB2' ' A' ' 34' ' ' ALA . 0.4 OUTLIER -59.67 -33.27 71.34 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.526 1.141 . . . . 0.0 109.32 179.99 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . 0.444 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -83.52 -23.09 32.24 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.134 . . . . 0.0 109.28 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . 0.421 ' O ' ' CB ' ' A' ' 29' ' ' SER . 2.4 mm-40 -84.66 -1.25 55.84 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.574 1.171 . . . . 0.0 110.301 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' SER . . . . . 0.421 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 3.2 p 79.07 3.83 2.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.438 1.086 . . . . 0.0 110.006 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . 0.461 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 2.5 mtt180 -88.09 54.35 3.05 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.448 1.093 . . . . 0.0 110.222 -179.955 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 31' ' ' TYR . . . . . . . . . . . . . 29.2 m-85 -51.36 -36.54 43.62 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.556 1.16 . . . . 0.0 111.02 179.944 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 32' ' ' GLN . . . . . 0.45 ' HA ' ' CD1' ' A' ' 79' ' ' LEU . 0.0 OUTLIER -60.07 -17.64 40.96 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.55 1.156 . . . . 0.0 110.328 179.986 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 9.5 mt-30 -105.86 -37.66 6.61 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.447 1.092 . . . . 0.0 110.327 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . 0.57 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -69.36 -18.03 63.75 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.467 1.105 . . . . 0.0 109.273 -179.967 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . 0.463 ' HB2' ' CG2' ' A' ' 75' ' ' ILE . 2.9 tm? -71.02 -64.12 0.97 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.28 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 36' ' ' VAL . . . . . 0.491 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 1.6 m -50.07 -49.81 21.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.272 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 37' ' ' CYS . . . . . 0.491 ' N ' ' CG2' ' A' ' 36' ' ' VAL . 81.2 m -52.65 -57.23 10.71 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.118 . . . . 0.0 108.303 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 38' ' ' TYR . . . . . 0.57 ' CD2' ' O ' ' A' ' 34' ' ' ALA . 1.0 OUTLIER -49.93 -43.06 49.64 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.097 . . . . 0.0 110.98 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 3.7 mm-40 -69.7 -39.83 76.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 110.321 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 40' ' ' GLU . . . . . 0.41 ' HB2' ' CG2' ' A' ' 18' ' ' VAL . 3.3 mm-40 -54.98 -42.06 71.98 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 1.143 . . . . 0.0 110.312 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -72.43 -45.88 35.59 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.549 1.155 . . . . 0.0 110.981 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 42' ' ' ILE . . . . . . . . . . . . . 6.3 mt -52.48 -56.34 7.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.456 0.739 . . . . 0.0 109.344 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -51.16 -42.35 60.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.521 1.138 . . . . 0.0 109.292 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 30.8 mtm -66.89 -48.49 68.55 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.111 . . . . 0.0 111.017 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.466 ' CD1' HD13 ' A' ' 19' ' ' LEU . 6.8 mt -59.94 -52.04 67.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 109.291 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 46' ' ' LEU . . . . . 0.414 ' C ' ' O ' ' A' ' 45' ' ' LEU . 6.8 mt -39.37 -57.26 1.43 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.145 . . . . 0.0 109.317 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 1.8 mt-30 -59.23 -38.54 80.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.127 . . . . 0.0 110.277 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 48' ' ' VAL . . . . . 0.448 ' N ' ' O ' ' A' ' 45' ' ' LEU . 91.5 t -62.4 -50.79 78.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.323 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 49' ' ' LEU . . . . . 0.419 HD11 ' CG ' ' A' ' 62' ' ' ARG . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.133 . . . . 0.0 109.309 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.307 -0.257 . . . . 0.0 110.307 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -58.14 -55.97 28.04 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.558 1.161 . . . . 0.0 108.295 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 97.4 t -54.93 -52.53 42.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.314 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 61' ' ' LEU . . . . . 0.439 ' O ' ' N ' ' A' ' 64' ' ' LYS . 34.6 mt -52.93 -64.25 0.88 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.504 1.127 . . . . 0.0 109.321 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 62' ' ' ARG . . . . . 0.419 ' CG ' HD11 ' A' ' 49' ' ' LEU . 9.9 mtp180 -46.94 -32.38 3.81 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 110.311 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -77.54 -32.6 54.04 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 110.435 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . 0.587 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 5.0 mtmt -77.93 -58.62 3.16 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.548 1.155 . . . . 0.0 109.301 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.7 mt -45.57 -64.59 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.457 1.098 . . . . 0.0 109.26 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 46.2 t -51.06 -52.66 41.18 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 109.986 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -50.7 -32.96 25.98 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.502 1.126 . . . . 0.0 111.003 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 68' ' ' TYR . . . . . 0.587 ' CD2' ' O ' ' A' ' 64' ' ' LYS . 36.9 m-85 -89.84 -18.44 26.21 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 0.762 . . . . 0.0 110.977 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 6.4 mtp -76.65 -38.4 54.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.455 1.097 . . . . 0.0 111.029 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 12.7 t70 -63.74 -55.31 24.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 109.308 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 2.6 tpt180 -53.17 -37.77 62.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.464 1.103 . . . . 0.0 110.288 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -67.41 -59.65 3.22 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.128 . . . . 0.0 109.298 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 73' ' ' GLU . . . . . 0.415 ' O ' ' C ' ' A' ' 74' ' ' ASN . 3.5 mt-10 -42.4 -68.18 0.21 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.462 1.101 . . . . 0.0 110.276 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . 0.415 ' C ' ' O ' ' A' ' 73' ' ' GLU . 0.4 OUTLIER -38.53 -51.65 1.6 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 109.303 -179.974 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.463 ' CG2' ' HB2' ' A' ' 35' ' ' LEU . 51.4 mt -56.69 -65.0 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 0.0 109.307 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.96 -55.34 3.17 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.119 . . . . 0.0 109.34 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 77' ' ' LYS . . . . . 0.425 ' N ' ' HE2' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -51.56 -45.24 62.99 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.53 1.144 . . . . 0.0 109.322 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 78' ' ' TYR . . . . . 0.574 ' CE2' HD23 ' A' ' 79' ' ' LEU . 1.5 t80 -69.54 -30.18 67.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 111.028 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 79' ' ' LEU . . . . . 0.574 HD23 ' CE2' ' A' ' 78' ' ' TYR . 83.9 mt . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.277 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 110.003 -0.369 . . . . 0.0 110.003 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' THR . . . . . 0.439 ' O ' ' N ' ' A' ' 16' ' ' VAL . 7.7 m -42.26 -58.62 2.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.146 . . . . 0.0 110.393 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.405 ' C ' ' O ' ' A' ' 13' ' ' THR . . . -40.12 -40.68 1.13 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.488 1.118 . . . . 0.0 109.295 -179.961 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . 0.405 ' O ' ' N ' ' A' ' 19' ' ' LEU . . . -68.33 -49.16 62.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.483 1.115 . . . . 0.0 109.353 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.439 ' N ' ' O ' ' A' ' 13' ' ' THR . 29.3 t -53.22 -40.22 37.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 0.0 109.301 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.28 -60.6 2.15 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 1.131 . . . . 0.0 109.273 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.412 HG11 ' N ' ' A' ' 19' ' ' LEU . 0.3 OUTLIER -49.72 -35.74 10.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 109.316 -179.995 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.519 HD13 ' CE2' ' A' ' 68' ' ' TYR . 42.2 mt -70.94 -41.5 71.04 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.119 . . . . 0.0 109.263 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.21 -49.07 78.65 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 109.328 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 12.9 mmt180 -59.19 -54.22 49.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 110.302 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . 0.406 ' O ' ' C ' ' A' ' 23' ' ' VAL . . . -41.99 -61.03 1.23 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.299 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' VAL . . . . . 0.406 ' C ' ' O ' ' A' ' 22' ' ' ALA . 3.1 t -39.53 -56.39 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.102 . . . . 0.0 109.315 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 72.7 mm-40 -49.93 -59.91 3.42 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.456 1.098 . . . . 0.0 110.277 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . 0.495 ' CD2' ' HD3' ' A' ' 30' ' ' ARG . 32.6 mt -48.41 -44.0 34.57 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 109.298 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -58.47 -35.68 72.55 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.548 1.155 . . . . 0.0 109.319 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -80.46 -25.67 38.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 109.315 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.9 mm-40 -85.14 3.44 39.03 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 110.339 179.941 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 1.6 p 74.25 2.97 4.27 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.144 . . . . 0.0 110.019 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . 0.495 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 41.2 mtt85 -85.42 58.01 4.79 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 0.0 110.289 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 31' ' ' TYR . . . . . . . . . . . . . 26.3 m-85 -56.1 -40.85 74.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 111.006 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -54.94 -18.99 5.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.453 1.096 . . . . 0.0 110.243 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . 0.401 ' O ' ' SG ' ' A' ' 37' ' ' CYS . 6.3 mt-30 -105.24 -37.95 6.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.575 1.172 . . . . 0.0 110.315 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . 0.601 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -68.07 -22.68 64.91 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.114 . . . . 0.0 109.294 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . 0.446 ' HB2' ' CG2' ' A' ' 75' ' ' ILE . 2.5 tm? -66.16 -65.06 0.73 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.534 1.146 . . . . 0.0 109.309 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 36' ' ' VAL . . . . . 0.481 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 1.9 m -51.96 -49.43 37.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.461 1.101 . . . . 0.0 109.282 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 37' ' ' CYS . . . . . 0.481 ' N ' ' CG2' ' A' ' 36' ' ' VAL . 75.2 m -51.11 -57.54 8.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 1.14 . . . . 0.0 108.312 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 38' ' ' TYR . . . . . 0.601 ' CD2' ' O ' ' A' ' 34' ' ' ALA . 2.6 m-85 -53.12 -39.05 63.16 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.547 1.154 . . . . 0.0 111.044 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 4.7 mm-40 -69.24 -43.87 73.14 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 110.322 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 40' ' ' GLU . . . . . 0.423 ' CG ' ' O ' ' A' ' 36' ' ' VAL . 1.2 mt-10 -54.99 -43.86 73.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 0.0 110.341 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -67.96 -53.33 23.5 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.544 1.152 . . . . 0.0 111.029 179.951 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 42' ' ' ILE . . . . . 0.488 ' CD1' ' O ' ' A' ' 38' ' ' TYR . 6.0 mt -48.92 -56.34 2.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.535 0.785 . . . . 0.0 109.345 179.954 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -49.87 -46.9 51.99 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.551 1.157 . . . . 0.0 109.332 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 31.8 mtm -62.39 -53.4 55.58 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.539 1.15 . . . . 0.0 110.971 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.453 ' CD1' HD11 ' A' ' 19' ' ' LEU . 7.7 mt -54.53 -51.87 63.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.311 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 46' ' ' LEU . . . . . 0.403 ' C ' ' O ' ' A' ' 45' ' ' LEU . 7.1 mt -39.76 -58.4 1.35 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 109.29 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 4.4 mt-30 -58.57 -36.97 74.8 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.474 1.109 . . . . 0.0 110.293 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 48' ' ' VAL . . . . . 0.452 ' N ' ' O ' ' A' ' 45' ' ' LEU . 67.3 t -64.71 -53.53 41.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.52 1.138 . . . . 0.0 109.334 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 49' ' ' LEU . . . . . 0.472 ' CD2' ' HG2' ' A' ' 58' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 109.289 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . 0.472 ' HG2' ' CD2' ' A' ' 49' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 110.307 -0.257 . . . . 0.0 110.307 . . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.4 OUTLIER -58.11 -53.38 58.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.441 1.088 . . . . 0.0 108.298 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 87.7 t -57.95 -52.11 62.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.519 1.137 . . . . 0.0 109.287 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 61' ' ' LEU . . . . . 0.44 ' O ' ' N ' ' A' ' 64' ' ' LYS . 14.2 mt -50.66 -60.23 3.25 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.528 1.142 . . . . 0.0 109.287 -179.947 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 62' ' ' ARG . . . . . 0.404 ' CG ' HD12 ' A' ' 49' ' ' LEU . 8.9 mtp180 -49.2 -29.39 5.53 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.513 1.133 . . . . 0.0 110.295 179.945 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -79.01 -28.78 43.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 110.399 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . 0.588 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 0.8 OUTLIER -81.74 -53.95 5.78 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.154 . . . . 0.0 109.264 -179.953 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 5.3 mt -48.37 -65.32 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 109.333 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 30.0 t -52.25 -46.2 65.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.984 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -55.14 -33.56 57.83 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.567 1.167 . . . . 0.0 110.956 -179.959 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 68' ' ' TYR . . . . . 0.588 ' CD2' ' O ' ' A' ' 64' ' ' LYS . 34.7 m-85 -89.89 -8.34 52.1 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 0.755 . . . . 0.0 111.018 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 5.7 mtp -88.33 -39.24 14.51 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.488 1.118 . . . . 0.0 110.998 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 14.7 t0 -64.19 -42.32 96.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 109.355 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 11.7 tpt180 -64.39 -45.37 87.97 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.475 1.109 . . . . 0.0 110.331 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -58.37 -52.4 65.76 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.494 1.121 . . . . 0.0 109.298 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 73' ' ' GLU . . . . . 0.419 ' O ' ' C ' ' A' ' 74' ' ' ASN . 4.5 mt-10 -50.79 -67.91 0.21 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 110.296 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . 0.419 ' C ' ' O ' ' A' ' 73' ' ' GLU . 0.4 OUTLIER -39.13 -41.97 0.89 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 109.343 179.982 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.462 ' O ' ' N ' ' A' ' 79' ' ' LEU . 42.7 mt -66.16 -63.27 0.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 109.289 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -46.64 -50.85 17.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.108 . . . . 0.0 109.33 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 77' ' ' LYS . . . . . 0.5 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -55.28 -30.89 61.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 109.308 179.989 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 78' ' ' TYR . . . . . 0.564 ' CE2' HD23 ' A' ' 79' ' ' LEU . 0.4 OUTLIER -87.64 -24.41 23.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 0.0 111.04 179.961 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 79' ' ' LEU . . . . . 0.564 HD23 ' CE2' ' A' ' 78' ' ' TYR . 96.4 mt . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.94 -0.392 . . . . 0.0 109.94 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.2 m -59.27 -60.6 3.6 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.492 1.12 . . . . 0.0 110.392 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -41.77 -38.86 1.57 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.278 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . 0.406 ' HB2' ' CB ' ' A' ' 44' ' ' MET . . . -65.64 -51.41 59.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 0.0 109.28 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 34.1 t -50.53 -40.06 18.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.451 1.094 . . . . 0.0 109.332 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.81 -59.73 2.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.445 1.09 . . . . 0.0 109.315 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.457 ' CG2' ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -49.65 -31.8 6.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 0.0 109.283 -179.968 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.529 HD13 ' CE2' ' A' ' 68' ' ' TYR . 73.4 mt -76.6 -40.05 50.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.425 1.078 . . . . 0.0 109.284 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.74 -46.07 87.0 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 109.28 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 9.1 mmt180 -62.08 -51.57 67.4 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.474 1.109 . . . . 0.0 110.319 179.958 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . 0.439 ' CB ' ' HB2' ' A' ' 37' ' ' CYS . . . -43.86 -56.25 4.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.104 . . . . 0.0 109.303 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 54.4 t -46.15 -49.46 5.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.132 . . . . 0.0 109.253 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 14.1 mt-10 -54.19 -55.32 29.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 110.319 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . 0.463 ' CD2' ' HD3' ' A' ' 30' ' ' ARG . 40.5 mt -55.02 -45.1 75.13 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.477 1.111 . . . . 0.0 109.314 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' ASP . . . . . 0.4 ' N ' ' HB3' ' A' ' 34' ' ' ALA . 0.4 OUTLIER -57.13 -30.77 64.69 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.518 1.136 . . . . 0.0 109.276 179.985 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -85.13 -23.97 28.2 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.493 1.121 . . . . 0.0 109.322 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . 0.412 ' O ' ' CB ' ' A' ' 29' ' ' SER . 3.3 mm-40 -85.2 0.72 50.91 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 110.326 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' SER . . . . . 0.412 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 2.8 p 78.59 1.49 2.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.453 1.095 . . . . 0.0 109.94 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . 0.463 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 1.0 OUTLIER -86.05 62.64 7.57 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.127 . . . . 0.0 110.248 -179.981 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 31' ' ' TYR . . . . . . . . . . . . . 29.3 m-85 -59.35 -35.18 73.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 110.983 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -60.88 -19.72 60.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 0.0 110.31 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . 0.46 ' CB ' HD11 ' A' ' 25' ' ' LEU . 11.0 mt-30 -104.95 -35.41 7.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 110.32 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . 0.575 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -69.55 -19.11 63.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 0.0 109.324 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . 0.469 ' CD1' ' HG3' ' A' ' 76' ' ' LYS . 2.9 tm? -71.69 -64.13 0.99 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.274 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 36' ' ' VAL . . . . . 0.478 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 1.6 m -49.42 -48.94 18.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 109.26 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 37' ' ' CYS . . . . . 0.478 ' N ' ' CG2' ' A' ' 36' ' ' VAL . 65.2 m -53.76 -57.49 10.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 108.345 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 38' ' ' TYR . . . . . 0.575 ' CD2' ' O ' ' A' ' 34' ' ' ALA . 1.1 m-85 -50.04 -41.8 48.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.547 1.154 . . . . 0.0 111.032 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 3.8 mm-40 -70.35 -42.24 72.11 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.518 1.136 . . . . 0.0 110.282 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 40' ' ' GLU . . . . . 0.457 ' HB2' ' CG2' ' A' ' 18' ' ' VAL . 1.2 mm-40 -53.87 -43.96 70.03 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.491 1.12 . . . . 0.0 110.299 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 41' ' ' GLY . . . . . 0.419 ' CA ' HG12 ' A' ' 18' ' ' VAL . . . -70.05 -46.48 51.21 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.508 1.13 . . . . 0.0 111.004 179.959 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 42' ' ' ILE . . . . . . . . . . . . . 4.9 mt -54.35 -55.78 13.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.515 0.773 . . . . 0.0 109.329 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 11.3 t0 -49.17 -45.69 44.32 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.55 1.156 . . . . 0.0 109.286 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 44' ' ' MET . . . . . 0.406 ' CB ' ' HB2' ' A' ' 15' ' ' ALA . 33.1 mtm -63.17 -55.64 23.45 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 1.147 . . . . 0.0 111.009 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.465 ' CD1' HD11 ' A' ' 19' ' ' LEU . 9.4 mt -52.14 -51.89 55.06 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.316 179.954 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 46' ' ' LEU . . . . . 0.41 ' C ' ' O ' ' A' ' 45' ' ' LEU . 6.4 mt -39.2 -57.63 1.3 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.103 . . . . 0.0 109.318 179.933 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 1.9 mt-30 -59.14 -38.68 80.25 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.144 . . . . 0.0 110.286 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 48' ' ' VAL . . . . . 0.448 ' N ' ' O ' ' A' ' 45' ' ' LEU . 77.6 t -62.72 -50.89 77.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.462 1.101 . . . . 0.0 109.301 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 49' ' ' LEU . . . . . 0.435 ' CD2' ' HG2' ' A' ' 58' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 109.292 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . 0.435 ' HG2' ' CD2' ' A' ' 49' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.297 -0.26 . . . . 0.0 110.297 . . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -60.2 -47.22 86.89 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.526 1.141 . . . . 0.0 108.291 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 97.9 t -64.15 -54.9 25.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.527 1.142 . . . . 0.0 109.252 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 61' ' ' LEU . . . . . 0.443 ' O ' ' N ' ' A' ' 64' ' ' LYS . 34.3 mt -51.13 -62.92 1.32 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 1.132 . . . . 0.0 109.313 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 4.9 mtt-85 -47.31 -30.44 3.15 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.521 1.138 . . . . 0.0 110.319 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -81.43 -31.17 33.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 1.137 . . . . 0.0 110.401 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . 0.589 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 2.3 mtmt -79.13 -54.99 5.44 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.14 . . . . 0.0 109.358 179.938 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.9 mt -47.6 -66.28 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.483 1.114 . . . . 0.0 109.298 179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 4.3 t -50.27 -49.5 53.13 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 109.949 -179.959 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -53.09 -31.88 41.61 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.536 1.147 . . . . 0.0 111.016 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 68' ' ' TYR . . . . . 0.589 ' CD2' ' O ' ' A' ' 64' ' ' LYS . 33.5 m-85 -90.61 -14.24 32.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 0.786 . . . . 0.0 111.044 179.959 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 15.2 mtp -82.66 -38.92 22.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.539 1.149 . . . . 0.0 111.02 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 10.1 t0 -59.87 -47.56 85.27 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.496 1.123 . . . . 0.0 109.324 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 7.3 tpt180 -61.83 -47.02 86.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 110.31 179.955 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -57.69 -54.38 47.55 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.55 1.156 . . . . 0.0 109.314 179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 73' ' ' GLU . . . . . 0.416 ' O ' ' C ' ' A' ' 74' ' ' ASN . 0.6 OUTLIER -49.27 -69.17 0.12 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.527 1.142 . . . . 0.0 110.287 -179.968 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . 0.416 ' C ' ' O ' ' A' ' 73' ' ' GLU . 0.5 OUTLIER -38.89 -42.89 0.89 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.554 1.158 . . . . 0.0 109.32 180.0 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.46 ' CG2' ' HB2' ' A' ' 35' ' ' LEU . 31.6 mt -65.04 -61.95 1.46 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.527 1.142 . . . . 0.0 109.329 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 76' ' ' LYS . . . . . 0.469 ' HG3' ' CD1' ' A' ' 35' ' ' LEU . 0.1 OUTLIER -48.23 -48.74 34.93 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.525 1.141 . . . . 0.0 109.266 -179.979 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 77' ' ' LYS . . . . . 0.423 ' N ' ' HE2' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -58.84 -27.0 64.7 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.505 1.128 . . . . 0.0 109.312 179.991 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 78' ' ' TYR . . . . . 0.579 ' CE2' HD23 ' A' ' 79' ' ' LEU . 0.8 OUTLIER -91.13 -21.89 20.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 110.981 179.99 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 79' ' ' LEU . . . . . 0.579 HD23 ' CE2' ' A' ' 78' ' ' TYR . 71.3 mt . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.51 1.131 . . . . 0.0 109.329 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.005 -0.369 . . . . 0.0 110.005 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.9 m -54.06 -56.63 16.21 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.523 1.14 . . . . 0.0 110.425 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -46.04 -34.04 3.82 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.458 1.099 . . . . 0.0 109.319 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.52 -54.52 10.28 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.496 1.122 . . . . 0.0 109.307 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 37.3 t -45.5 -38.72 2.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.296 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -75.36 -59.59 2.68 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 109.264 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.431 HG13 ' N ' ' A' ' 19' ' ' LEU . 0.3 OUTLIER -49.35 -30.56 4.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 109.316 -179.978 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.567 HD12 ' CE2' ' A' ' 68' ' ' TYR . 92.8 mt -77.34 -42.66 35.81 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.125 . . . . 0.0 109.292 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -59.54 -44.87 93.1 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.494 1.121 . . . . 0.0 109.292 -179.967 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 12.0 mmt180 -64.65 -51.39 62.82 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 110.292 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -43.5 -57.02 3.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.533 1.146 . . . . 0.0 109.301 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 52.9 t -44.0 -51.36 1.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.518 1.137 . . . . 0.0 109.322 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 23.0 mt-10 -52.89 -61.38 2.33 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.489 1.118 . . . . 0.0 110.346 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . 0.466 ' CD2' ' HD3' ' A' ' 30' ' ' ARG . 39.2 mt -49.17 -43.09 41.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 109.276 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -58.89 -34.22 71.41 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.461 1.101 . . . . 0.0 109.315 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -80.96 -25.18 37.57 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.503 1.127 . . . . 0.0 109.31 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . 0.413 ' O ' ' CB ' ' A' ' 29' ' ' SER . 4.2 mm-40 -84.09 -0.15 50.73 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.492 1.12 . . . . 0.0 110.348 179.935 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' SER . . . . . 0.413 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 2.7 p 78.61 2.77 2.6 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.562 1.164 . . . . 0.0 109.978 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . 0.466 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 1.6 mtt85 -87.07 63.11 7.73 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.129 . . . . 0.0 110.288 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 31' ' ' TYR . . . . . . . . . . . . . 29.2 m-85 -60.59 -34.65 74.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.437 1.086 . . . . 0.0 110.941 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.94 -19.87 46.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.107 . . . . 0.0 110.279 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 11.2 mt-30 -105.78 -36.72 6.95 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.488 1.118 . . . . 0.0 110.318 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . 0.58 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -69.17 -19.83 64.0 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.547 1.154 . . . . 0.0 109.319 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . 0.459 ' HB2' ' CG2' ' A' ' 75' ' ' ILE . 2.6 tm? -70.09 -64.38 0.9 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.43 1.082 . . . . 0.0 109.298 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 36' ' ' VAL . . . . . 0.477 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 1.8 m -50.62 -49.16 26.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.135 . . . . 0.0 109.271 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 37' ' ' CYS . . . . . 0.477 ' N ' ' CG2' ' A' ' 36' ' ' VAL . 73.6 m -51.9 -58.65 5.85 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.132 . . . . 0.0 108.279 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 38' ' ' TYR . . . . . 0.58 ' CD2' ' O ' ' A' ' 34' ' ' ALA . 1.6 m-85 -50.01 -40.61 45.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 111.005 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 5.5 mm-40 -70.02 -41.35 74.4 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 110.263 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 40' ' ' GLU . . . . . 0.415 ' HB2' ' CG2' ' A' ' 18' ' ' VAL . 1.8 mm-40 -54.72 -44.64 73.67 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.458 1.099 . . . . 0.0 110.281 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -70.2 -45.06 57.7 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.517 1.136 . . . . 0.0 111.0 -179.954 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 42' ' ' ILE . . . . . . . . . . . . . 5.3 mt -54.92 -59.11 2.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.528 0.781 . . . . 0.0 109.308 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -50.86 -37.42 43.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.33 179.965 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 25.2 mtm -69.6 -47.03 64.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 110.962 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.456 ' O ' ' N ' ' A' ' 48' ' ' VAL . 4.5 mt -63.04 -48.98 76.4 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.55 1.156 . . . . 0.0 109.278 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 46' ' ' LEU . . . . . 0.416 ' C ' ' O ' ' A' ' 45' ' ' LEU . 6.7 mt -39.11 -56.06 1.52 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.153 . . . . 0.0 109.291 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 5.3 mt-30 -59.16 -40.08 84.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.433 1.083 . . . . 0.0 110.3 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 48' ' ' VAL . . . . . 0.456 ' N ' ' O ' ' A' ' 45' ' ' LEU . 93.8 t -60.65 -48.87 86.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 0.0 109.262 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 49' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.118 . . . . 0.0 109.286 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.261 0 N-CA-C 110.3 -0.259 . . . . 0.0 110.3 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER -56.63 -58.12 9.44 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 108.311 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 90.7 t -52.5 -49.37 44.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.131 . . . . 0.0 109.329 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 61' ' ' LEU . . . . . 0.445 ' O ' ' N ' ' A' ' 64' ' ' LYS . 55.7 mt -55.32 -65.25 0.62 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.146 . . . . 0.0 109.292 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -47.81 -30.35 3.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 110.307 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -78.88 -30.98 45.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 110.425 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . 0.596 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 0.8 OUTLIER -79.67 -58.08 3.36 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.517 1.135 . . . . 0.0 109.318 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.3 mt -43.83 -64.26 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 109.311 179.944 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -52.83 -53.7 44.94 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.468 1.105 . . . . 0.0 109.997 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -50.2 -22.87 5.31 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.558 1.161 . . . . 0.0 110.981 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 68' ' ' TYR . . . . . 0.596 ' CD2' ' O ' ' A' ' 64' ' ' LYS . 29.6 m-85 -101.16 -18.49 16.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.499 0.764 . . . . 0.0 111.012 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 1.1 mtp -79.01 -41.48 28.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.112 . . . . 0.0 110.957 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 30.0 t70 -56.0 -52.12 65.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 109.281 -179.938 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 5.0 tpt180 -58.49 -49.63 76.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.528 1.143 . . . . 0.0 110.3 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -53.56 -55.12 28.34 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 0.0 109.265 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 73' ' ' GLU . . . . . 0.41 ' O ' ' C ' ' A' ' 74' ' ' ASN . 1.9 mt-10 -50.78 -68.11 0.2 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 110.301 -179.954 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . 0.41 ' C ' ' O ' ' A' ' 73' ' ' GLU . 0.6 OUTLIER -39.18 -45.96 1.4 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.311 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.465 ' O ' ' N ' ' A' ' 79' ' ' LEU . 42.4 mt -61.02 -60.6 2.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 109.34 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -49.31 -51.03 36.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 0.0 109.249 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 77' ' ' LYS . . . . . 0.414 ' N ' ' HE2' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -55.61 -25.96 41.48 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.466 1.104 . . . . 0.0 109.304 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 78' ' ' TYR . . . . . 0.565 ' CE2' HD21 ' A' ' 79' ' ' LEU . 0.5 OUTLIER -93.39 -23.48 18.41 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.429 1.08 . . . . 0.0 110.987 -179.972 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 79' ' ' LEU . . . . . 0.565 HD21 ' CE2' ' A' ' 78' ' ' TYR . 96.4 mt . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.486 1.117 . . . . 0.0 109.253 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 110.029 -0.359 . . . . 0.0 110.029 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.1 m -58.79 -61.88 2.29 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.484 1.115 . . . . 0.0 110.429 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -44.12 -36.6 2.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.117 . . . . 0.0 109.319 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.68 -48.75 65.71 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.458 1.099 . . . . 0.0 109.308 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 34.6 t -53.12 -39.76 35.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 0.0 109.298 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -73.54 -60.43 2.25 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.43 1.081 . . . . 0.0 109.285 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.417 HG13 ' N ' ' A' ' 41' ' ' GLY . 0.3 OUTLIER -48.71 -40.32 11.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.548 1.155 . . . . 0.0 109.311 -179.984 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.488 HD11 ' CE2' ' A' ' 68' ' ' TYR . 50.7 mt -65.63 -45.64 82.3 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 109.357 179.946 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.36 -50.49 71.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.41 1.069 . . . . 0.0 109.314 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 13.3 mmt180 -57.81 -54.43 46.98 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.118 . . . . 0.0 110.31 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -42.98 -56.18 3.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.128 . . . . 0.0 109.28 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 3.0 t -46.65 -51.08 4.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 109.274 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . 0.417 ' O ' ' N ' ' A' ' 27' ' ' ALA . 70.1 mm-40 -55.41 -60.53 3.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 110.275 -179.95 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . 0.473 ' CD2' ' HD3' ' A' ' 30' ' ' ARG . 31.9 mt -47.22 -45.57 23.45 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 0.0 109.293 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -57.16 -35.86 70.06 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.145 . . . . 0.0 109.304 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . 0.417 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -77.77 -26.92 50.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.427 1.079 . . . . 0.0 109.266 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 3.3 mm-40 -84.44 1.52 45.03 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 110.307 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 3.0 p 77.23 4.22 3.22 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 110.017 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . 0.473 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 67.7 mtt180 -86.57 64.16 8.37 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 110.322 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 31' ' ' TYR . . . . . . . . . . . . . 26.6 m-85 -61.87 -35.74 79.2 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.529 1.143 . . . . 0.0 110.98 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -59.98 -18.88 49.0 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.486 1.116 . . . . 0.0 110.318 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 8.2 mt-30 -107.04 -36.56 6.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.127 . . . . 0.0 110.313 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . 0.598 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -68.79 -22.74 64.26 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.126 . . . . 0.0 109.317 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . 0.437 ' HB2' ' CG2' ' A' ' 75' ' ' ILE . 2.5 tm? -67.21 -64.87 0.77 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.539 1.149 . . . . 0.0 109.292 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 36' ' ' VAL . . . . . 0.48 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 1.9 m -51.46 -49.48 32.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 109.312 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 37' ' ' CYS . . . . . 0.48 ' N ' ' CG2' ' A' ' 36' ' ' VAL . 73.1 m -51.82 -53.83 35.77 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.507 1.129 . . . . 0.0 108.335 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 38' ' ' TYR . . . . . 0.598 ' CD2' ' O ' ' A' ' 34' ' ' ALA . 1.9 m-85 -56.35 -38.12 70.93 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 0.0 110.961 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 3.0 mm-40 -71.49 -41.42 69.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 110.277 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 40' ' ' GLU . . . . . 0.434 ' CG ' ' O ' ' A' ' 36' ' ' VAL . 2.0 mt-10 -55.57 -42.61 74.94 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 0.0 110.332 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 41' ' ' GLY . . . . . 0.417 ' N ' HG13 ' A' ' 18' ' ' VAL . . . -71.13 -49.18 28.26 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.51 1.131 . . . . 0.0 111.036 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 42' ' ' ILE . . . . . 0.495 ' CD1' ' O ' ' A' ' 38' ' ' TYR . 5.7 mt -51.73 -49.34 35.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.537 0.786 . . . . 0.0 109.32 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 1.3 t0 -57.09 -47.07 81.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.095 . . . . 0.0 109.298 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 31.7 mtm -62.14 -47.04 86.35 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.527 1.142 . . . . 0.0 111.028 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.471 ' CD1' HD12 ' A' ' 19' ' ' LEU . 5.9 mt -60.74 -51.33 69.79 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.303 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 46' ' ' LEU . . . . . 0.408 ' C ' ' O ' ' A' ' 45' ' ' LEU . 6.8 mt -39.56 -56.39 1.66 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.524 1.14 . . . . 0.0 109.307 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 5.3 mt-30 -59.43 -38.49 80.8 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.144 . . . . 0.0 110.298 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 48' ' ' VAL . . . . . 0.456 ' N ' ' O ' ' A' ' 45' ' ' LEU . 60.0 t -62.05 -58.2 8.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.56 1.163 . . . . 0.0 109.326 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 49' ' ' LEU . . . . . 0.475 ' CD2' ' HG2' ' A' ' 58' ' ' ARG . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.479 1.112 . . . . 0.0 109.286 -180.0 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . 0.475 ' HG2' ' CD2' ' A' ' 49' ' ' LEU . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 110.3 -0.259 . . . . 0.0 110.3 . . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -54.77 -55.12 33.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.11 . . . . 0.0 108.3 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 92.4 t -60.58 -53.09 53.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.543 1.152 . . . . 0.0 109.292 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 61' ' ' LEU . . . . . 0.446 ' O ' ' N ' ' A' ' 64' ' ' LYS . 21.2 mt -48.34 -67.06 0.3 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 1.109 . . . . 0.0 109.267 -179.962 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 7.3 mtt180 -47.09 -32.83 4.43 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.54 1.15 . . . . 0.0 110.344 179.965 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -73.52 -33.03 64.55 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 0.0 110.381 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . 0.567 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 1.0 OUTLIER -75.57 -55.28 5.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.455 1.097 . . . . 0.0 109.281 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.7 mt -46.63 -68.4 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.136 . . . . 0.0 109.284 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 3.6 t -50.48 -45.29 56.2 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.494 1.121 . . . . 0.0 109.995 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -54.2 -36.31 56.76 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.535 1.147 . . . . 0.0 111.043 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 68' ' ' TYR . . . . . 0.567 ' CD2' ' O ' ' A' ' 64' ' ' LYS . 43.3 m-85 -87.57 -9.73 53.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 0.76 . . . . 0.0 111.012 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 13.4 mtp -84.47 -43.83 14.23 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.504 1.128 . . . . 0.0 111.018 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 33.4 t0 -55.82 -52.32 64.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.101 . . . . 0.0 109.323 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 7.1 tpt180 -57.23 -47.85 80.29 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.475 1.109 . . . . 0.0 110.284 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -55.34 -51.04 68.06 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 109.258 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 73' ' ' GLU . . . . . 0.405 ' O ' ' C ' ' A' ' 74' ' ' ASN . 5.4 mt-10 -52.43 -65.43 0.56 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.46 1.1 . . . . 0.0 110.342 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . 0.405 ' C ' ' O ' ' A' ' 73' ' ' GLU . 1.7 m-20 -39.99 -45.98 2.0 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.447 1.092 . . . . 0.0 109.324 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.473 ' CG2' HD13 ' A' ' 79' ' ' LEU . 51.1 mt -62.94 -61.72 1.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.114 . . . . 0.0 109.268 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 76' ' ' LYS . . . . . 0.415 ' CB ' ' HE3' ' A' ' 77' ' ' LYS . 0.2 OUTLIER -46.46 -53.25 11.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 109.256 -179.947 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 77' ' ' LYS . . . . . 0.536 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -53.38 -30.7 41.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.132 . . . . 0.0 109.317 -179.98 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 78' ' ' TYR . . . . . 0.56 ' CE2' HD22 ' A' ' 79' ' ' LEU . 0.6 OUTLIER -88.78 -21.06 23.97 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 111.02 -179.987 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 79' ' ' LEU . . . . . 0.56 HD22 ' CE2' ' A' ' 78' ' ' TYR . 96.7 mt . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 0.0 109.303 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 110.037 -0.357 . . . . 0.0 110.037 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' THR . . . . . 0.456 ' O ' ' N ' ' A' ' 16' ' ' VAL . 1.1 m -51.95 -62.61 1.52 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.525 1.141 . . . . 0.0 110.365 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -41.06 -38.1 0.96 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 109.313 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -65.59 -49.78 67.54 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.439 1.087 . . . . 0.0 109.325 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.456 ' N ' ' O ' ' A' ' 13' ' ' THR . 39.0 t -51.35 -40.16 23.08 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.447 1.092 . . . . 0.0 109.257 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -74.36 -59.48 2.71 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.106 . . . . 0.0 109.297 -179.965 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.429 ' CG2' ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -48.31 -38.84 8.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 109.282 179.975 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.434 HD12 ' CE2' ' A' ' 68' ' ' TYR . 71.7 mt -68.28 -45.61 72.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.529 1.143 . . . . 0.0 109.338 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.94 -46.06 82.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 109.332 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 14.1 mmt180 -63.69 -54.97 27.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.546 1.154 . . . . 0.0 110.278 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -42.7 -52.91 4.74 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.297 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 2.9 t -49.16 -48.02 17.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 0.0 109.308 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . 0.439 ' O ' ' N ' ' A' ' 27' ' ' ALA . 26.3 mm-40 -58.33 -62.16 2.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.141 . . . . 0.0 110.283 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . 0.472 ' CD2' ' HD3' ' A' ' 30' ' ' ARG . 44.9 mt -46.06 -44.8 15.7 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.472 1.107 . . . . 0.0 109.306 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -57.77 -37.84 74.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.531 1.144 . . . . 0.0 109.332 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . 0.439 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -77.31 -25.03 50.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.257 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . 0.432 ' O ' ' CB ' ' A' ' 29' ' ' SER . 2.3 mm-40 -84.69 -0.69 54.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.475 1.109 . . . . 0.0 110.26 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 29' ' ' SER . . . . . 0.432 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 2.9 p 79.85 0.28 2.12 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.568 1.167 . . . . 0.0 109.966 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . 0.472 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 0.8 OUTLIER -84.79 64.87 8.83 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 110.276 -179.997 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 31' ' ' TYR . . . . . . . . . . . . . 29.1 m-85 -61.03 -39.91 91.59 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.549 1.156 . . . . 0.0 111.001 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -55.66 -19.59 11.17 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.12 . . . . 0.0 110.327 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 11.6 mt-30 -105.18 -37.27 6.96 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.119 . . . . 0.0 110.318 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . 0.604 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -69.4 -20.18 63.81 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.439 1.087 . . . . 0.0 109.31 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . 0.449 ' HB2' ' CG2' ' A' ' 75' ' ' ILE . 2.5 tm? -68.74 -64.84 0.79 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 0.0 109.33 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 36' ' ' VAL . . . . . 0.485 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 2.0 m -50.72 -49.73 24.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.459 1.1 . . . . 0.0 109.297 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 37' ' ' CYS . . . . . 0.485 ' N ' ' CG2' ' A' ' 36' ' ' VAL . 56.4 m -50.87 -59.48 4.08 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 108.297 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 38' ' ' TYR . . . . . 0.604 ' CD2' ' O ' ' A' ' 34' ' ' ALA . 2.2 m-85 -50.67 -40.15 52.86 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.462 1.101 . . . . 0.0 110.981 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 5.3 mm-40 -69.42 -43.96 72.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.116 . . . . 0.0 110.32 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 40' ' ' GLU . . . . . 0.465 ' CG ' ' O ' ' A' ' 36' ' ' VAL . 1.7 mt-10 -53.84 -40.54 66.56 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 110.323 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -72.17 -53.92 8.57 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.538 1.149 . . . . 0.0 111.054 179.961 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 42' ' ' ILE . . . . . 0.47 ' CD1' ' O ' ' A' ' 38' ' ' TYR . 5.5 mt -48.51 -51.24 11.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.485 0.756 . . . . 0.0 109.261 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -56.52 -42.22 78.05 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.101 . . . . 0.0 109.287 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 28.8 mtm -66.68 -47.36 72.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 111.012 -179.965 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.452 ' O ' ' N ' ' A' ' 48' ' ' VAL . 5.7 mt -60.82 -51.02 71.09 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.109 . . . . 0.0 109.278 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 46' ' ' LEU . . . . . 0.408 ' C ' ' O ' ' A' ' 45' ' ' LEU . 6.8 mt -39.36 -55.83 1.67 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 109.301 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 1.9 mt-30 -60.04 -39.31 85.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.137 . . . . 0.0 110.292 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 48' ' ' VAL . . . . . 0.452 ' N ' ' O ' ' A' ' 45' ' ' LEU . 96.9 t -61.62 -53.8 43.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.508 1.13 . . . . 0.0 109.303 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 49' ' ' LEU . . . . . 0.477 ' HG ' ' CB ' ' A' ' 61' ' ' LEU . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.54 1.15 . . . . 0.0 109.305 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 110.268 -0.271 . . . . 0.0 110.268 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -60.71 -56.86 16.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 0.0 108.289 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 57.6 t -58.84 -44.03 89.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.51 1.131 . . . . 0.0 109.267 -179.963 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 61' ' ' LEU . . . . . 0.477 ' CB ' ' HG ' ' A' ' 49' ' ' LEU . 34.9 mt -56.33 -64.26 0.92 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 0.0 109.276 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 6.6 mtp85 -47.06 -31.64 3.49 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.12 . . . . 0.0 110.308 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -77.14 -32.21 56.22 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.535 1.147 . . . . 0.0 110.333 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . 0.584 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 10.5 mtmt -77.79 -58.68 3.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.554 1.159 . . . . 0.0 109.313 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.8 mt -45.56 -64.67 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.137 . . . . 0.0 109.329 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 25.4 t -52.17 -48.1 65.16 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 110.01 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -55.85 -26.88 48.88 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.478 1.111 . . . . 0.0 110.977 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 68' ' ' TYR . . . . . 0.584 ' CD2' ' O ' ' A' ' 64' ' ' LYS . 33.7 m-85 -97.31 -8.76 28.94 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.502 0.766 . . . . 0.0 111.011 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 11.9 mtp -85.61 -46.76 10.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 0.0 111.034 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 19.6 t70 -56.47 -49.56 74.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 109.303 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 17.7 tpt180 -56.33 -51.3 68.73 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 110.279 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 72' ' ' ALA . . . . . 0.422 ' O ' ' CD2' ' A' ' 35' ' ' LEU . . . -53.02 -50.41 64.3 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.505 1.128 . . . . 0.0 109.289 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 73' ' ' GLU . . . . . 0.425 ' O ' ' C ' ' A' ' 74' ' ' ASN . 11.4 mt-10 -54.37 -66.88 0.32 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 110.299 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . 0.425 ' C ' ' O ' ' A' ' 73' ' ' GLU . 2.1 m-20 -38.76 -37.76 0.36 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.496 1.122 . . . . 0.0 109.31 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.457 ' O ' ' N ' ' A' ' 79' ' ' LEU . 49.5 mt -71.52 -62.57 1.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.537 1.148 . . . . 0.0 109.296 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -46.76 -49.68 19.37 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.298 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.65 -30.3 63.18 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 109.285 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 78' ' ' TYR . . . . . 0.569 ' CE2' HD23 ' A' ' 79' ' ' LEU . 0.4 OUTLIER -88.2 -23.33 23.6 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.475 1.109 . . . . 0.0 110.991 -179.989 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 79' ' ' LEU . . . . . 0.569 HD23 ' CE2' ' A' ' 78' ' ' TYR . 80.0 mt . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.125 . . . . 0.0 109.281 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.987 -0.375 . . . . 0.0 109.987 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.8 m -52.94 -56.2 17.7 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.499 1.124 . . . . 0.0 110.396 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -43.58 -40.83 4.22 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 0.0 109.258 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -63.03 -48.89 76.81 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.505 1.128 . . . . 0.0 109.324 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 37.5 t -53.22 -39.66 35.47 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.444 1.09 . . . . 0.0 109.33 179.949 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.47 -60.32 2.29 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.519 1.137 . . . . 0.0 109.339 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.432 HG12 ' N ' ' A' ' 19' ' ' LEU . 0.3 OUTLIER -50.22 -35.69 12.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 -179.981 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.515 HD11 ' CE2' ' A' ' 68' ' ' TYR . 39.5 mt -70.53 -41.83 72.02 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.473 1.108 . . . . 0.0 109.304 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.25 -51.61 68.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 14.1 mmt180 -56.73 -50.9 70.83 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.503 1.127 . . . . 0.0 110.304 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -43.52 -60.39 1.77 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.56 1.163 . . . . 0.0 109.325 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 59.8 t -40.64 -56.16 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 109.267 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 30.0 mt-10 -48.51 -57.09 6.66 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 0.0 110.295 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . 0.468 ' CD2' ' HD3' ' A' ' 30' ' ' ARG . 33.8 mt -52.68 -43.0 65.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 1.13 . . . . 0.0 109.289 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' ASP . . . . . 0.419 ' N ' ' HB1' ' A' ' 34' ' ' ALA . 0.5 OUTLIER -58.77 -32.37 69.23 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.485 1.116 . . . . 0.0 109.29 -179.978 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -84.22 -23.88 30.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 0.0 109.288 -179.994 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . 0.415 ' O ' ' CB ' ' A' ' 29' ' ' SER . 3.2 mm-40 -84.79 -1.04 55.84 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.542 1.151 . . . . 0.0 110.267 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 29' ' ' SER . . . . . 0.415 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 2.2 p 78.63 1.14 2.56 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 1.109 . . . . 0.0 109.977 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . 0.468 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 4.1 mtt180 -83.48 59.96 5.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.557 1.16 . . . . 0.0 110.336 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 31' ' ' TYR . . . . . . . . . . . . . 26.0 m-85 -54.9 -44.7 74.39 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.567 1.167 . . . . 0.0 110.967 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -52.88 -20.28 3.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.543 1.152 . . . . 0.0 110.278 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . 0.466 ' HB3' ' CD1' ' A' ' 25' ' ' LEU . 1.4 mt-30 -102.57 -47.98 4.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 110.333 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . 0.598 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -55.66 -30.89 61.8 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.431 1.082 . . . . 0.0 109.334 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . 0.46 ' CD2' ' O ' ' A' ' 72' ' ' ALA . 3.1 tm? -67.46 -57.3 6.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 0.0 109.293 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 36' ' ' VAL . . . . . . . . . . . . . 27.3 t -50.35 -54.89 7.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 109.296 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 99.5 m -53.26 -56.14 18.93 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.496 1.122 . . . . 0.0 108.312 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 38' ' ' TYR . . . . . 0.598 ' CD2' ' O ' ' A' ' 34' ' ' ALA . 1.5 m-85 -47.89 -45.65 30.71 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.108 . . . . 0.0 111.019 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 37.4 mm-40 -59.23 -48.19 82.54 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.563 1.164 . . . . 0.0 110.311 179.952 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 40' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -53.91 -45.49 71.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.113 . . . . 0.0 110.338 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -64.75 -47.22 85.71 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.517 1.136 . . . . 0.0 111.004 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 42' ' ' ILE . . . . . . . . . . . . . 5.1 mt -59.44 -51.61 70.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.515 0.774 . . . . 0.0 109.239 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -55.32 -44.78 76.14 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 109.33 -179.945 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 35.0 mtm -64.99 -48.09 75.2 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 0.0 110.994 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.476 HD13 ' CD1' ' A' ' 19' ' ' LEU . 6.0 mt -59.63 -50.9 72.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 0.0 109.275 -179.966 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 46' ' ' LEU . . . . . . . . . . . . . 6.7 mt -39.95 -57.46 1.61 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 109.335 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 2.9 mt-30 -58.44 -37.16 74.85 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.555 1.16 . . . . 0.0 110.312 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 48' ' ' VAL . . . . . 0.454 ' N ' ' O ' ' A' ' 45' ' ' LEU . 50.4 t -63.98 -50.69 76.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.096 . . . . 0.0 109.297 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 49' ' ' LEU . . . . . 0.471 ' CD2' ' HG2' ' A' ' 58' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.298 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . 0.471 ' HG2' ' CD2' ' A' ' 49' ' ' LEU . 8.3 mtp-105 . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 110.309 -0.256 . . . . 0.0 110.309 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -60.02 -56.23 24.18 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 0.0 108.308 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . 0.44 ' O ' ' N ' ' A' ' 63' ' ' THR . 57.9 t -57.29 -57.37 10.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.115 . . . . 0.0 109.28 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 61' ' ' LEU . . . . . 0.44 ' O ' ' N ' ' A' ' 64' ' ' LYS . 15.7 mt -43.2 -61.72 1.25 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.15 . . . . 0.0 109.329 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 62' ' ' ARG . . . . . 0.43 ' CG ' HD13 ' A' ' 49' ' ' LEU . 1.3 mtp-105 -47.55 -30.48 3.58 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.497 1.123 . . . . 0.0 110.295 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 63' ' ' THR . . . . . 0.44 ' N ' ' O ' ' A' ' 60' ' ' VAL . 0.9 OUTLIER -81.88 -30.6 31.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.114 . . . . 0.0 110.353 -179.932 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . 0.44 ' N ' ' O ' ' A' ' 61' ' ' LEU . 0.6 OUTLIER -78.73 -59.18 2.88 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.533 1.146 . . . . 0.0 109.286 180.0 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.4 mt -44.63 -64.99 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.476 1.11 . . . . 0.0 109.271 -179.97 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 94.3 p -52.59 -44.16 65.78 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 110.01 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -55.93 -36.52 67.08 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.437 1.086 . . . . 0.0 111.013 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 68' ' ' TYR . . . . . 0.515 ' CE2' HD11 ' A' ' 19' ' ' LEU . 34.7 m-85 -86.73 -10.93 52.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 0.779 . . . . 0.0 111.031 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 11.3 mtp -84.75 -49.83 8.13 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.509 1.131 . . . . 0.0 111.027 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -53.72 -52.22 60.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 109.291 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 5.0 tpt180 -58.5 -49.07 78.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.137 . . . . 0.0 110.271 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 72' ' ' ALA . . . . . 0.46 ' O ' ' CD2' ' A' ' 35' ' ' LEU . . . -58.36 -55.94 28.54 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 109.283 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 73' ' ' GLU . . . . . 0.403 ' O ' ' C ' ' A' ' 74' ' ' ASN . 1.9 mt-10 -46.14 -67.8 0.25 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 110.307 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . 0.403 ' C ' ' O ' ' A' ' 73' ' ' GLU . 0.3 OUTLIER -38.6 -48.75 1.48 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 109.29 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.454 ' CG2' ' HB2' ' A' ' 35' ' ' LEU . 31.9 mt -60.59 -57.9 9.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 0.0 109.308 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 76' ' ' LYS . . . . . 0.448 ' HG3' ' CD1' ' A' ' 35' ' ' LEU . 0.8 OUTLIER -47.74 -49.49 28.1 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.451 1.094 . . . . 0.0 109.308 179.989 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 77' ' ' LYS . . . . . 0.429 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -58.88 -28.44 66.14 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 109.305 179.962 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 78' ' ' TYR . . . . . 0.571 ' CE2' HD22 ' A' ' 79' ' ' LEU . 0.4 OUTLIER -88.38 -21.11 24.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 110.962 -179.944 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 79' ' ' LEU . . . . . 0.571 HD22 ' CE2' ' A' ' 78' ' ' TYR . 96.5 mt . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.44 1.088 . . . . 0.0 109.276 -179.944 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 110.014 -0.365 . . . . 0.0 110.014 . . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' THR . . . . . 0.404 ' O ' ' C ' ' A' ' 14' ' ' ALA . 1.4 m -46.16 -60.46 2.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.561 1.163 . . . . 0.0 110.395 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.404 ' C ' ' O ' ' A' ' 13' ' ' THR . . . -40.19 -38.2 0.73 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.541 1.15 . . . . 0.0 109.265 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . 0.417 ' O ' ' N ' ' A' ' 19' ' ' LEU . . . -67.36 -53.85 25.74 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.547 1.155 . . . . 0.0 109.31 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 25.6 t -48.82 -40.58 12.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.499 1.124 . . . . 0.0 109.285 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.83 -60.65 2.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.53 1.143 . . . . 0.0 109.297 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.467 ' CG2' ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -49.59 -30.82 5.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.535 1.147 . . . . 0.0 109.313 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.475 HD11 ' CE2' ' A' ' 68' ' ' TYR . 81.8 mt -77.37 -39.84 45.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.109 . . . . 0.0 109.305 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.07 -44.63 95.26 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 109.321 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 14.1 mmt180 -64.01 -52.02 61.5 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 110.264 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . 0.444 ' CB ' ' HB2' ' A' ' 37' ' ' CYS . . . -44.68 -55.65 5.08 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.498 1.124 . . . . 0.0 109.267 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 2.7 t -45.32 -50.49 2.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 109.304 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . 0.447 ' O ' ' N ' ' A' ' 27' ' ' ALA . 72.7 mm-40 -55.1 -63.2 1.23 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.545 1.153 . . . . 0.0 110.325 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . 0.473 ' CD2' ' HD3' ' A' ' 30' ' ' ARG . 43.2 mt -45.61 -44.39 13.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 109.296 -180.0 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' ASP . . . . . 0.424 ' N ' ' HB3' ' A' ' 34' ' ' ALA . 0.4 OUTLIER -57.58 -38.37 74.73 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.501 1.125 . . . . 0.0 109.311 -179.998 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -75.32 -25.76 58.11 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 109.293 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . 0.404 ' O ' ' CB ' ' A' ' 29' ' ' SER . 2.5 mm-40 -84.4 0.38 49.67 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.457 1.098 . . . . 0.0 110.297 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 29' ' ' SER . . . . . 0.404 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 0.7 OUTLIER 77.9 4.66 2.89 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.126 . . . . 0.0 109.991 179.988 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . 0.473 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 0.8 OUTLIER -88.46 64.6 7.57 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 110.284 -179.987 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 31' ' ' TYR . . . . . . . . . . . . . 28.8 m-85 -60.97 -40.36 93.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.113 . . . . 0.0 110.982 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -54.66 -18.71 4.87 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.523 1.14 . . . . 0.0 110.303 -180.0 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 10.7 mt-30 -107.62 -38.67 5.83 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.447 1.092 . . . . 0.0 110.245 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . 0.59 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -68.65 -19.67 64.42 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.501 1.125 . . . . 0.0 109.344 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . 0.48 ' CG ' ' HG3' ' A' ' 76' ' ' LYS . 2.0 tm? -70.42 -65.57 0.71 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.107 . . . . 0.0 109.296 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 36' ' ' VAL . . . . . 0.485 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 1.9 m -48.99 -49.65 15.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.431 1.082 . . . . 0.0 109.303 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 37' ' ' CYS . . . . . 0.485 ' N ' ' CG2' ' A' ' 36' ' ' VAL . 84.2 m -51.16 -59.03 4.63 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 108.317 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 38' ' ' TYR . . . . . 0.59 ' CD2' ' O ' ' A' ' 34' ' ' ALA . 1.9 m-85 -50.84 -35.57 33.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 110.998 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 2.5 mm-40 -74.56 -39.79 62.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.109 . . . . 0.0 110.341 179.94 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 40' ' ' GLU . . . . . 0.467 ' HB2' ' CG2' ' A' ' 18' ' ' VAL . 1.5 mm-40 -57.02 -41.17 78.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.556 1.16 . . . . 0.0 110.297 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -72.37 -44.88 40.74 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.486 1.116 . . . . 0.0 110.963 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 42' ' ' ILE . . . . . 0.49 ' CD1' ' O ' ' A' ' 38' ' ' TYR . 4.2 mt -55.02 -55.07 18.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.5 0.764 . . . . 0.0 109.288 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -53.53 -38.42 63.77 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 109.322 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 27.8 mtm -70.19 -47.93 59.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 0.0 111.02 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.465 HD12 ' CD1' ' A' ' 19' ' ' LEU . 5.1 mt -60.93 -49.67 76.53 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.127 . . . . 0.0 109.298 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 46' ' ' LEU . . . . . 0.407 ' C ' ' O ' ' A' ' 45' ' ' LEU . 6.9 mt -39.84 -56.59 1.74 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.448 1.092 . . . . 0.0 109.292 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 4.8 mt-30 -59.0 -37.78 77.66 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.12 . . . . 0.0 110.311 179.957 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 48' ' ' VAL . . . . . 0.463 ' N ' ' O ' ' A' ' 45' ' ' LEU . 94.4 t -63.59 -47.75 89.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 49' ' ' LEU . . . . . 0.475 ' CD2' ' HG2' ' A' ' 58' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.437 1.085 . . . . 0.0 109.302 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . 0.475 ' HG2' ' CD2' ' A' ' 49' ' ' LEU . 33.8 mtt180 . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.318 -0.253 . . . . 0.0 110.318 . . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -54.78 -54.99 34.91 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.451 1.095 . . . . 0.0 108.264 -179.955 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 98.6 t -55.69 -53.75 33.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 109.307 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 61' ' ' LEU . . . . . 0.45 ' O ' ' N ' ' A' ' 64' ' ' LYS . 67.0 mt -52.36 -64.09 0.93 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 109.321 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 62' ' ' ARG . . . . . 0.462 ' HG3' ' CD1' ' A' ' 49' ' ' LEU . 12.4 mtp180 -48.62 -30.36 5.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.553 1.158 . . . . 0.0 110.307 -179.965 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -76.46 -29.69 57.03 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.134 . . . . 0.0 110.441 179.934 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . 0.598 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 4.9 mtmt -81.07 -54.42 5.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.127 . . . . 0.0 109.323 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 5.0 mt -46.99 -64.16 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 109.324 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -50.92 -50.86 56.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 0.0 110.027 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -52.94 -28.71 32.98 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.543 1.152 . . . . 0.0 110.984 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 68' ' ' TYR . . . . . 0.598 ' CD2' ' O ' ' A' ' 64' ' ' LYS . 31.2 m-85 -96.44 -13.87 22.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 0.771 . . . . 0.0 110.996 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -82.07 -43.62 17.63 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 110.988 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 30.0 t70 -61.44 -43.74 98.34 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.481 1.113 . . . . 0.0 109.31 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 11.7 tpt180 -62.57 -47.07 85.47 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.521 1.138 . . . . 0.0 110.338 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -61.94 -53.2 59.01 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.523 1.139 . . . . 0.0 109.27 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 73' ' ' GLU . . . . . 0.403 ' O ' ' C ' ' A' ' 74' ' ' ASN . 8.7 mt-10 -49.38 -65.33 0.58 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.524 1.14 . . . . 0.0 110.322 -179.959 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . 0.403 ' C ' ' O ' ' A' ' 73' ' ' GLU . 0.4 OUTLIER -39.76 -51.85 2.34 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.522 1.138 . . . . 0.0 109.268 -179.989 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.498 ' O ' ' N ' ' A' ' 79' ' ' LEU . 75.3 mt -58.85 -55.17 24.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.531 1.144 . . . . 0.0 109.308 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 76' ' ' LYS . . . . . 0.48 ' HG3' ' CG ' ' A' ' 35' ' ' LEU . 11.7 mtpt -47.4 -52.41 16.87 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.547 1.155 . . . . 0.0 109.296 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 77' ' ' LYS . . . . . 0.473 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -56.43 -32.72 65.15 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.456 1.098 . . . . 0.0 109.316 179.989 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 78' ' ' TYR . . . . . . . . . . . . . 1.0 OUTLIER -83.97 -23.07 31.21 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.466 1.104 . . . . 0.0 110.97 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 79' ' ' LEU . . . . . 0.498 ' N ' ' O ' ' A' ' 75' ' ' ILE . 60.0 mt . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.506 1.129 . . . . 0.0 109.307 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 110.009 -0.367 . . . . 0.0 110.009 . . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' THR . . . . . 0.407 ' O ' ' C ' ' A' ' 14' ' ' ALA . 1.9 m -45.15 -59.43 2.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.112 . . . . 0.0 110.377 -179.955 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.407 ' C ' ' O ' ' A' ' 13' ' ' THR . . . -40.06 -39.81 0.95 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.148 . . . . 0.0 109.285 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . 0.431 ' O ' ' N ' ' A' ' 19' ' ' LEU . . . -66.14 -56.12 13.01 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 109.281 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 23.8 t -46.14 -41.07 4.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 0.0 109.296 -179.952 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.12 -60.31 2.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 109.292 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.474 ' CG2' ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -49.02 -29.97 3.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.124 . . . . 0.0 109.296 179.984 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.431 ' N ' ' O ' ' A' ' 15' ' ' ALA . 78.8 mt -76.59 -43.33 39.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.308 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -58.21 -49.33 77.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.109 . . . . 0.0 109.297 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.25 -52.71 64.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 110.3 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -44.01 -55.11 4.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.298 -179.958 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 2.6 t -46.16 -51.29 3.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.5 1.125 . . . . 0.0 109.257 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . 0.447 ' O ' ' N ' ' A' ' 27' ' ' ALA . 8.5 mm-40 -53.56 -62.47 1.63 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.497 1.123 . . . . 0.0 110.244 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . 0.469 ' CD2' ' HD3' ' A' ' 30' ' ' ARG . 47.4 mt -46.72 -44.81 19.12 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 109.302 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' ASP . . . . . 0.431 ' OD2' ' NE ' ' A' ' 71' ' ' ARG . 0.6 OUTLIER -57.32 -35.26 69.64 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.544 1.152 . . . . 0.0 109.298 -179.995 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -81.54 -23.4 37.25 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.12 . . . . 0.0 109.313 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . 0.416 ' O ' ' CB ' ' A' ' 29' ' ' SER . 3.2 mm-40 -85.36 0.01 53.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.445 1.091 . . . . 0.0 110.306 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 29' ' ' SER . . . . . 0.416 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 0.7 OUTLIER 78.84 0.06 2.44 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.104 . . . . 0.0 110.024 -179.956 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . 0.469 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 2.2 mtt85 -85.45 62.35 7.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 0.0 110.307 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 31' ' ' TYR . . . . . . . . . . . . . 30.4 m-85 -59.41 -39.65 84.13 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.513 1.133 . . . . 0.0 111.024 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 32' ' ' GLN . . . . . 0.411 ' HA ' ' CD1' ' A' ' 79' ' ' LEU . 0.0 OUTLIER -56.63 -18.19 11.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 110.284 -179.982 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . 0.406 ' O ' ' SG ' ' A' ' 37' ' ' CYS . 7.3 mt-30 -105.64 -35.58 7.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 110.323 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . 0.602 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -70.79 -20.65 62.57 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.478 1.111 . . . . 0.0 109.327 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . 0.463 ' HB2' ' CG2' ' A' ' 75' ' ' ILE . 2.3 tm? -67.93 -65.73 0.66 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 109.313 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 36' ' ' VAL . . . . . 0.483 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 2.0 m -48.71 -49.85 13.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.429 1.081 . . . . 0.0 109.292 179.941 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 37' ' ' CYS . . . . . 0.483 ' N ' ' CG2' ' A' ' 36' ' ' VAL . 81.6 m -51.54 -62.1 1.83 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.48 1.113 . . . . 0.0 108.334 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 38' ' ' TYR . . . . . 0.602 ' CD2' ' O ' ' A' ' 34' ' ' ALA . 3.1 m-85 -48.26 -38.78 19.52 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.462 1.101 . . . . 0.0 111.004 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 3.8 mm-40 -71.69 -41.43 68.66 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 1.129 . . . . 0.0 110.259 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 40' ' ' GLU . . . . . 0.474 ' HB2' ' CG2' ' A' ' 18' ' ' VAL . 0.9 OUTLIER -56.43 -39.68 73.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 0.0 110.36 -179.997 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 41' ' ' GLY . . . . . 0.428 ' CA ' HG12 ' A' ' 18' ' ' VAL . . . -73.6 -49.66 13.88 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.473 1.108 . . . . 0.0 110.99 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 42' ' ' ILE . . . . . 0.48 ' CD1' ' O ' ' A' ' 38' ' ' TYR . 5.5 mt -51.42 -56.21 6.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.465 0.744 . . . . 0.0 109.294 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 2.2 t70 -51.34 -41.09 60.34 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 0.0 109.329 -179.963 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 25.8 mtm -67.09 -48.44 68.19 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.529 1.143 . . . . 0.0 110.982 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.452 ' O ' ' N ' ' A' ' 48' ' ' VAL . 4.7 mt -59.61 -50.04 75.43 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 109.318 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 46' ' ' LEU . . . . . 0.412 ' C ' ' O ' ' A' ' 45' ' ' LEU . 6.6 mt -39.58 -55.89 1.76 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 109.298 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 5.1 mt-30 -59.56 -39.15 83.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 110.276 -179.943 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 48' ' ' VAL . . . . . 0.452 ' N ' ' O ' ' A' ' 45' ' ' LEU . 85.8 t -61.26 -43.13 95.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.479 1.112 . . . . 0.0 109.287 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 49' ' ' LEU . . . . . 0.423 ' CD2' ' HG2' ' A' ' 58' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.565 1.166 . . . . 0.0 109.353 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . 0.423 ' HG2' ' CD2' ' A' ' 49' ' ' LEU . 14.8 mtp-105 . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.282 -0.266 . . . . 0.0 110.282 . . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER -61.19 -54.61 42.19 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 0.0 108.309 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 89.0 t -57.31 -55.73 19.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.34 179.963 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 61' ' ' LEU . . . . . 0.452 ' O ' ' N ' ' A' ' 64' ' ' LYS . 14.5 mt -49.3 -61.96 1.8 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 109.329 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 6.3 mtp180 -49.13 -27.9 3.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 110.312 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -81.38 -28.21 34.49 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.501 1.126 . . . . 0.0 110.411 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . 0.592 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 2.4 mttt -83.6 -55.1 4.47 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 109.284 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 5.2 mt -47.72 -63.4 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.448 1.093 . . . . 0.0 109.294 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 82.6 p -53.21 -50.68 64.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 110.013 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -52.16 -27.62 23.8 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.532 1.145 . . . . 0.0 110.979 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 68' ' ' TYR . . . . . 0.592 ' CD2' ' O ' ' A' ' 64' ' ' LYS . 28.4 m-85 -95.19 -16.34 22.6 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.503 0.767 . . . . 0.0 110.979 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 17.5 mtp -79.22 -40.28 31.09 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.424 1.078 . . . . 0.0 110.988 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 47.2 t0 -60.57 -51.65 68.51 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 0.0 109.263 -179.952 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 71' ' ' ARG . . . . . 0.431 ' NE ' ' OD2' ' A' ' 26' ' ' ASP . 2.7 tpt180 -56.56 -47.52 79.31 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 110.31 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -57.18 -55.05 39.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 109.343 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 73' ' ' GLU . . . . . . . . . . . . . 7.4 mt-10 -48.25 -66.15 0.45 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 110.28 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 1.8 m-20 -39.52 -48.61 2.04 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.522 1.139 . . . . 0.0 109.3 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.467 ' O ' ' N ' ' A' ' 79' ' ' LEU . 48.9 mt -60.27 -64.63 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 0.0 109.304 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 76' ' ' LYS . . . . . 0.42 ' CB ' ' HE3' ' A' ' 77' ' ' LYS . 0.1 OUTLIER -43.44 -53.05 5.68 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 109.297 179.973 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 77' ' ' LYS . . . . . 0.534 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -54.64 -36.95 65.07 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 109.265 -179.984 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 78' ' ' TYR . . . . . 0.543 ' CE2' HD21 ' A' ' 79' ' ' LEU . 0.6 OUTLIER -80.26 -22.32 41.82 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.512 1.133 . . . . 0.0 111.004 -179.991 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 79' ' ' LEU . . . . . 0.543 HD21 ' CE2' ' A' ' 78' ' ' TYR . 94.5 mt . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.144 . . . . 0.0 109.272 -179.956 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 109.985 -0.376 . . . . 0.0 109.985 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 3.2 m -53.22 -58.68 6.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 110.369 -179.946 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.429 ' CB ' ' SD ' ' A' ' 44' ' ' MET . . . -45.08 -34.1 2.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.485 1.116 . . . . 0.0 109.303 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . 0.406 ' O ' ' N ' ' A' ' 19' ' ' LEU . . . -70.41 -48.36 56.47 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.11 . . . . 0.0 109.309 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 37.8 t -53.01 -40.04 35.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.448 1.092 . . . . 0.0 109.321 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.73 -60.42 2.24 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 109.299 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.424 HG12 ' N ' ' A' ' 19' ' ' LEU . 0.3 OUTLIER -49.96 -34.89 10.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.137 . . . . 0.0 109.278 -179.993 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.466 HD11 ' CE2' ' A' ' 68' ' ' TYR . 44.0 mt -71.88 -41.12 68.39 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.252 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.79 -47.07 86.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.53 1.143 . . . . 0.0 109.292 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 12.7 mmt180 -61.99 -48.96 78.01 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 110.297 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -45.04 -59.58 2.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.124 . . . . 0.0 109.311 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 63.2 t -41.78 -55.82 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.3 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 31.6 mt-10 -48.77 -57.98 5.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.142 . . . . 0.0 110.284 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . 0.467 ' CD2' ' HD3' ' A' ' 30' ' ' ARG . 36.9 mt -51.13 -43.05 61.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 109.339 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' ASP . . . . . 0.422 ' N ' ' HB3' ' A' ' 34' ' ' ALA . 1.3 t0 -59.07 -33.13 70.45 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.108 . . . . 0.0 109.287 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -85.64 -21.69 28.29 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.559 1.162 . . . . 0.0 109.297 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . 0.4 ' O ' ' CB ' ' A' ' 29' ' ' SER . 3.7 mm-40 -86.22 0.32 54.01 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.534 1.146 . . . . 0.0 110.28 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 29' ' ' SER . . . . . 0.4 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 0.8 OUTLIER 77.95 -0.65 2.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 109.974 179.975 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . 0.467 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 0.7 OUTLIER -83.16 58.34 4.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.442 1.088 . . . . 0.0 110.293 179.972 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 31' ' ' TYR . . . . . . . . . . . . . 28.6 m-85 -54.62 -43.8 72.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 110.978 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -53.64 -19.88 4.56 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.119 . . . . 0.0 110.309 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . 0.465 ' HB3' ' CD1' ' A' ' 25' ' ' LEU . 1.6 mt-30 -102.35 -47.94 4.33 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 110.297 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . 0.605 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -54.67 -31.26 57.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 0.0 109.297 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . 0.463 ' HB2' ' CG2' ' A' ' 75' ' ' ILE . 3.1 tm? -67.13 -55.3 14.77 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.459 1.099 . . . . 0.0 109.268 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 36' ' ' VAL . . . . . . . . . . . . . 31.2 t -53.02 -53.64 20.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 109.284 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 99.8 m -54.44 -52.88 60.42 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.571 1.169 . . . . 0.0 108.268 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 38' ' ' TYR . . . . . 0.605 ' CD2' ' O ' ' A' ' 34' ' ' ALA . 1.6 m-85 -50.9 -43.61 59.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 110.988 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 48.8 mm-40 -60.65 -49.38 77.76 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 110.298 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 40' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -53.24 -48.8 67.91 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.457 1.098 . . . . 0.0 110.332 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 41' ' ' GLY . . . . . 0.403 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -60.84 -46.31 94.77 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.549 1.155 . . . . 0.0 110.958 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 42' ' ' ILE . . . . . 0.426 ' CD1' ' O ' ' A' ' 38' ' ' TYR . 5.6 mt -60.6 -55.78 22.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.545 0.791 . . . . 0.0 109.313 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 1.8 t70 -50.98 -43.98 60.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 109.327 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 44' ' ' MET . . . . . 0.429 ' SD ' ' CB ' ' A' ' 14' ' ' ALA . 28.4 mtm -64.85 -46.89 79.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.471 1.107 . . . . 0.0 110.986 179.946 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.461 ' O ' ' N ' ' A' ' 48' ' ' VAL . 5.7 mt -61.17 -49.21 78.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 0.0 109.278 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 46' ' ' LEU . . . . . 0.4 ' C ' ' O ' ' A' ' 45' ' ' LEU . 7.1 mt -40.33 -57.01 1.85 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.109 . . . . 0.0 109.277 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 3.6 mt-30 -58.39 -36.66 73.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 110.284 -179.945 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 48' ' ' VAL . . . . . 0.461 ' N ' ' O ' ' A' ' 45' ' ' LEU . 66.8 t -65.95 -51.1 64.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 0.0 109.275 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 49' ' ' LEU . . . . . 0.452 ' CD2' ' HA ' ' A' ' 58' ' ' ARG . 1.1 tm? . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.474 1.109 . . . . 0.0 109.338 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . 0.452 ' HA ' ' CD2' ' A' ' 49' ' ' LEU . 6.2 mtp85 . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 110.254 -0.276 . . . . 0.0 110.254 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -55.09 -47.8 74.44 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.47 1.106 . . . . 0.0 108.327 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 73.0 t -70.02 -53.9 21.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.457 1.098 . . . . 0.0 109.311 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 61' ' ' LEU . . . . . 0.445 ' O ' ' N ' ' A' ' 64' ' ' LYS . 25.3 mt -49.87 -65.64 0.53 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.118 . . . . 0.0 109.288 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 8.4 mtt180 -48.33 -31.01 5.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.111 . . . . 0.0 110.264 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -74.44 -30.7 62.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 0.0 110.405 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . 0.58 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 0.8 OUTLIER -78.8 -54.67 5.84 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.117 . . . . 0.0 109.302 -179.989 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 5.1 mt -48.67 -66.72 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.456 1.097 . . . . 0.0 109.291 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 57.0 p -47.82 -47.58 31.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 110.002 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -54.72 -37.37 61.33 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.497 1.123 . . . . 0.0 111.003 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 68' ' ' TYR . . . . . 0.58 ' CD2' ' O ' ' A' ' 64' ' ' LYS . 39.1 m-85 -85.9 -8.22 58.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.553 0.796 . . . . 0.0 110.985 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 11.8 mtp -88.46 -55.93 3.52 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.481 1.113 . . . . 0.0 111.055 -180.0 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 21.3 t0 -47.12 -52.29 15.76 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.274 179.951 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 17.2 tpt180 -57.94 -47.56 82.54 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.107 . . . . 0.0 110.282 -179.959 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 72' ' ' ALA . . . . . 0.415 ' O ' ' CD2' ' A' ' 35' ' ' LEU . . . -59.18 -56.67 19.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.541 1.151 . . . . 0.0 109.312 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 73' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -46.38 -63.04 1.1 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.547 1.155 . . . . 0.0 110.29 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 1.3 m-20 -39.86 -44.47 1.65 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 0.0 109.334 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.468 HG22 ' CD1' ' A' ' 79' ' ' LEU . 55.4 mt -67.85 -63.68 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 0.0 109.263 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 76' ' ' LYS . . . . . 0.409 ' CG ' HD13 ' A' ' 35' ' ' LEU . 0.2 OUTLIER -39.92 -51.41 2.48 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.45 1.094 . . . . 0.0 109.285 -179.96 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 77' ' ' LYS . . . . . 0.504 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -52.85 -46.15 67.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.124 . . . . 0.0 109.279 -179.985 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 78' ' ' TYR . . . . . 0.563 ' CE2' HD22 ' A' ' 79' ' ' LEU . 0.3 OUTLIER -69.01 -38.61 79.32 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.452 1.095 . . . . 0.0 111.0 -179.998 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 79' ' ' LEU . . . . . 0.563 HD22 ' CE2' ' A' ' 78' ' ' TYR . 56.0 mt . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.446 1.091 . . . . 0.0 109.31 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.988 -0.375 . . . . 0.0 109.988 . . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' THR . . . . . 0.435 ' O ' ' N ' ' A' ' 16' ' ' VAL . 4.4 m -43.86 -56.64 3.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.559 1.162 . . . . 0.0 110.407 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -41.64 -40.8 2.03 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.512 1.133 . . . . 0.0 109.28 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -64.66 -48.4 74.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 109.32 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.435 ' N ' ' O ' ' A' ' 13' ' ' THR . 38.5 t -54.26 -39.75 44.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 109.309 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -74.16 -59.37 2.76 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.557 1.16 . . . . 0.0 109.304 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.43 ' CG2' ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -49.65 -36.57 10.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.278 -179.998 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.495 HD11 ' CE2' ' A' ' 68' ' ' TYR . 39.2 mt -70.32 -43.81 69.55 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.129 . . . . 0.0 109.302 -179.961 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -58.61 -50.82 72.44 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 109.357 179.939 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 14.5 mmt180 -57.85 -52.09 66.93 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 1.158 . . . . 0.0 110.286 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -44.52 -59.54 2.4 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.424 1.077 . . . . 0.0 109.286 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 2.9 t -41.82 -53.66 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 109.295 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 74.9 mm-40 -52.11 -59.29 4.54 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.471 1.107 . . . . 0.0 110.306 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . 0.471 ' CD2' ' HD3' ' A' ' 30' ' ' ARG . 45.7 mt -50.08 -40.87 46.8 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.453 1.096 . . . . 0.0 109.295 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' ASP . . . . . 0.492 ' OD2' ' CZ ' ' A' ' 71' ' ' ARG . 0.6 OUTLIER -61.43 -37.85 85.01 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 109.333 179.986 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -77.96 -25.22 48.05 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.492 1.12 . . . . 0.0 109.287 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . 0.41 ' O ' ' CB ' ' A' ' 29' ' ' SER . 2.7 mm-40 -84.79 0.89 49.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.132 . . . . 0.0 110.307 179.964 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 29' ' ' SER . . . . . 0.41 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 3.5 p 78.37 0.6 2.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.125 . . . . 0.0 109.953 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . 0.471 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 1.3 mtt85 -84.79 68.61 10.51 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.54 1.15 . . . . 0.0 110.248 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 31' ' ' TYR . . . . . . . . . . . . . 28.6 m-85 -65.73 -37.87 87.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 110.995 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -56.82 -20.53 23.13 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.12 . . . . 0.0 110.294 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . 0.42 ' CB ' HD11 ' A' ' 25' ' ' LEU . 10.0 mt-30 -104.97 -36.35 7.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.485 1.116 . . . . 0.0 110.332 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . 0.605 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -69.27 -22.51 63.81 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 109.305 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . 0.435 ' HB2' ' CG2' ' A' ' 75' ' ' ILE . 2.6 tm? -67.06 -64.68 0.8 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 1.112 . . . . 0.0 109.304 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 36' ' ' VAL . . . . . 0.484 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 1.8 m -51.34 -49.65 30.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 0.0 109.275 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 37' ' ' CYS . . . . . 0.484 ' N ' ' CG2' ' A' ' 36' ' ' VAL . 75.0 m -51.38 -58.13 7.07 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 108.309 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 38' ' ' TYR . . . . . 0.605 ' CD2' ' O ' ' A' ' 34' ' ' ALA . 2.5 m-85 -52.24 -39.74 60.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 0.0 110.981 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 5.2 mm-40 -69.16 -44.45 72.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.094 . . . . 0.0 110.278 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 40' ' ' GLU . . . . . 0.44 ' CG ' ' O ' ' A' ' 36' ' ' VAL . 1.9 mt-10 -54.01 -44.24 70.73 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.127 . . . . 0.0 110.305 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -68.28 -55.16 13.51 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.5 1.125 . . . . 0.0 111.028 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 42' ' ' ILE . . . . . 0.496 ' CD1' ' O ' ' A' ' 38' ' ' TYR . 5.9 mt -46.13 -57.0 1.01 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.532 0.783 . . . . 0.0 109.305 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -49.98 -47.31 52.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 109.323 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 44' ' ' MET . . . . . 0.402 ' O ' ' CG2' ' A' ' 48' ' ' VAL . 30.9 mtm -62.91 -48.35 79.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.109 . . . . 0.0 110.963 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.48 ' O ' ' N ' ' A' ' 48' ' ' VAL . 15.2 mt -60.51 -53.45 57.43 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 0.0 109.236 -179.941 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 46' ' ' LEU . . . . . . . . . . . . . 6.1 mt -40.57 -56.65 2.04 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.517 1.135 . . . . 0.0 109.25 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 1.5 mt-30 -56.56 -35.33 68.04 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.501 1.126 . . . . 0.0 110.287 -179.956 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 48' ' ' VAL . . . . . 0.48 ' N ' ' O ' ' A' ' 45' ' ' LEU . 42.4 t -68.19 -50.6 56.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.148 . . . . 0.0 109.296 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 49' ' ' LEU . . . . . 0.471 ' CD2' ' HG2' ' A' ' 58' ' ' ARG . 1.0 OUTLIER . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 0.0 109.303 -179.961 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . 0.471 ' HG2' ' CD2' ' A' ' 49' ' ' LEU . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 110.273 -0.269 . . . . 0.0 110.273 . . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -47.1 -45.83 22.42 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.11 . . . . 0.0 108.27 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . 0.424 ' O ' ' N ' ' A' ' 64' ' ' LYS . 40.4 t -64.7 -64.97 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.109 . . . . 0.0 109.305 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 61' ' ' LEU . . . . . 0.456 ' O ' ' N ' ' A' ' 64' ' ' LYS . 31.7 mt -41.54 -66.8 0.31 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.541 1.15 . . . . 0.0 109.293 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 2.7 mtt-85 -45.28 -33.67 2.53 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 110.291 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 63' ' ' THR . . . . . 0.419 ' N ' ' O ' ' A' ' 60' ' ' VAL . 1.0 OUTLIER -78.54 -34.29 47.28 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 110.42 -179.996 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . 0.568 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 0.0 OUTLIER -75.11 -51.77 12.66 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.144 . . . . 0.0 109.318 179.972 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 65' ' ' ILE . . . . . 0.489 ' N ' ' CG ' ' A' ' 64' ' ' LYS . 2.8 mt -52.33 -64.24 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.552 1.157 . . . . 0.0 109.277 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 59.8 p -51.82 -44.95 63.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.46 1.1 . . . . 0.0 110.059 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -55.97 -33.03 59.97 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.499 1.124 . . . . 0.0 111.004 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 68' ' ' TYR . . . . . 0.568 ' CD2' ' O ' ' A' ' 64' ' ' LYS . 27.8 m-85 -89.96 -6.09 56.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 0.779 . . . . 0.0 111.017 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 14.8 mtp -89.95 -44.66 9.74 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.558 1.162 . . . . 0.0 110.976 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 13.9 t0 -56.23 -43.18 78.35 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 109.247 -179.929 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 71' ' ' ARG . . . . . 0.492 ' CZ ' ' OD2' ' A' ' 26' ' ' ASP . 4.6 tpt180 -66.31 -44.13 84.29 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.468 1.105 . . . . 0.0 110.329 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 72' ' ' ALA . . . . . 0.425 ' O ' ' CD2' ' A' ' 35' ' ' LEU . . . -59.29 -49.93 75.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 0.0 109.316 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 73' ' ' GLU . . . . . 0.4 ' O ' ' C ' ' A' ' 74' ' ' ASN . 2.5 mt-10 -54.07 -65.83 0.5 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.525 1.141 . . . . 0.0 110.286 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . 0.4 ' C ' ' O ' ' A' ' 73' ' ' GLU . 0.3 OUTLIER -40.38 -42.34 1.56 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.111 . . . . 0.0 109.301 -179.997 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.471 ' O ' ' N ' ' A' ' 79' ' ' LEU . 48.4 mt -65.14 -61.82 1.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 109.286 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -47.7 -50.99 23.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.536 1.147 . . . . 0.0 109.295 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 77' ' ' LYS . . . . . 0.485 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -54.91 -29.19 55.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.479 1.112 . . . . 0.0 109.332 179.994 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 78' ' ' TYR . . . . . 0.565 ' CE2' HD22 ' A' ' 79' ' ' LEU . 0.4 OUTLIER -89.76 -25.19 21.26 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.125 . . . . 0.0 110.979 179.992 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 79' ' ' LEU . . . . . 0.565 HD22 ' CE2' ' A' ' 78' ' ' TYR . 97.6 mt . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.557 1.161 . . . . 0.0 109.284 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 110.004 -0.369 . . . . 0.0 110.004 . . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' THR . . . . . 0.451 ' O ' ' N ' ' A' ' 16' ' ' VAL . 1.2 m -54.77 -61.78 2.09 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.481 1.113 . . . . 0.0 110.387 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.447 ' CB ' ' SD ' ' A' ' 44' ' ' MET . . . -41.46 -38.3 1.24 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.117 . . . . 0.0 109.272 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . 0.421 ' HB1' ' CB ' ' A' ' 44' ' ' MET . . . -65.53 -49.38 69.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.458 1.099 . . . . 0.0 109.281 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.451 ' N ' ' O ' ' A' ' 13' ' ' THR . 41.0 t -50.86 -38.63 17.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.508 1.13 . . . . 0.0 109.309 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -77.27 -58.71 3.12 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.528 1.143 . . . . 0.0 109.3 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.444 ' CG2' ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -47.81 -39.09 7.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.549 1.156 . . . . 0.0 109.332 179.972 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.571 HD11 ' CE2' ' A' ' 68' ' ' TYR . 86.8 mt -68.33 -49.67 58.71 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.138 . . . . 0.0 109.289 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.96 -50.44 61.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.123 . . . . 0.0 109.298 -179.941 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 10.1 mmt85 -59.4 -55.07 39.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 110.276 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -40.33 -59.93 1.19 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.491 1.119 . . . . 0.0 109.335 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 53.9 t -41.44 -51.18 0.75 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.144 . . . . 0.0 109.286 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . 0.444 ' O ' ' N ' ' A' ' 27' ' ' ALA . 36.3 mt-10 -54.33 -61.18 2.47 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 110.289 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . 0.473 ' CD2' ' HD3' ' A' ' 30' ' ' ARG . 44.5 mt -49.34 -39.5 31.85 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.494 1.121 . . . . 0.0 109.306 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' ASP . . . . . 0.423 ' N ' ' HB2' ' A' ' 34' ' ' ALA . 0.5 OUTLIER -63.69 -31.1 72.17 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.535 1.147 . . . . 0.0 109.285 -179.964 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . 0.444 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -88.38 -20.31 25.46 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 109.289 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . 0.421 ' O ' ' CB ' ' A' ' 29' ' ' SER . 3.3 mm-40 -86.81 0.83 54.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 110.283 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 29' ' ' SER . . . . . 0.421 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 1.4 p 79.52 0.62 2.23 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.122 . . . . 0.0 110.013 -179.966 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . 0.473 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 8.7 mtt-85 -86.74 57.02 4.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.561 1.163 . . . . 0.0 110.305 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 31' ' ' TYR . . . . . . . . . . . . . 41.1 m-85 -56.16 -31.51 63.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 111.036 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -64.98 -18.3 65.17 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.506 1.129 . . . . 0.0 110.289 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . 0.449 ' OE1' ' NH1' ' A' ' 30' ' ' ARG . 9.4 mt-30 -106.1 -33.4 7.88 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 110.339 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . 0.578 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -71.02 -20.49 62.39 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.437 1.085 . . . . 0.0 109.287 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . 0.475 ' CD1' ' HG3' ' A' ' 76' ' ' LYS . 3.2 tm? -70.99 -62.1 1.52 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 0.0 109.306 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 36' ' ' VAL . . . . . 0.479 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 1.5 m -51.37 -48.58 33.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.138 . . . . 0.0 109.29 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 37' ' ' CYS . . . . . 0.479 ' N ' ' CG2' ' A' ' 36' ' ' VAL . 86.1 m -54.47 -54.31 42.67 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.56 1.162 . . . . 0.0 108.246 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 38' ' ' TYR . . . . . 0.578 ' CD2' ' O ' ' A' ' 34' ' ' ALA . 1.2 m-85 -53.83 -39.31 65.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.146 . . . . 0.0 111.011 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 12.2 mm-40 -70.72 -42.25 70.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.56 1.162 . . . . 0.0 110.303 -179.972 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 40' ' ' GLU . . . . . 0.444 ' HB2' ' CG2' ' A' ' 18' ' ' VAL . 0.9 OUTLIER -55.15 -41.55 71.95 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 110.266 179.989 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 41' ' ' GLY . . . . . 0.408 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -72.51 -51.83 11.54 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.506 1.129 . . . . 0.0 111.0 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 42' ' ' ILE . . . . . 0.497 ' CD1' ' O ' ' A' ' 38' ' ' TYR . 6.0 mt -48.4 -50.09 12.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.523 0.778 . . . . 0.0 109.289 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 2.9 t0 -57.03 -43.93 82.41 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.13 . . . . 0.0 109.285 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 44' ' ' MET . . . . . 0.447 ' SD ' ' CB ' ' A' ' 14' ' ' ALA . 24.8 mtm -63.72 -46.64 84.5 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.538 1.149 . . . . 0.0 110.978 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.465 ' O ' ' N ' ' A' ' 48' ' ' VAL . 5.7 mt -62.12 -50.24 72.7 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.464 1.103 . . . . 0.0 109.277 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 46' ' ' LEU . . . . . 0.406 ' C ' ' O ' ' A' ' 45' ' ' LEU . 6.7 mt -39.68 -58.55 1.3 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 0.0 109.282 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 4.1 mt-30 -57.56 -36.57 71.83 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.519 1.137 . . . . 0.0 110.244 -179.947 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 48' ' ' VAL . . . . . 0.465 ' N ' ' O ' ' A' ' 45' ' ' LEU . 46.9 t -65.42 -64.55 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.467 1.104 . . . . 0.0 109.305 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 49' ' ' LEU . . . . . 0.467 ' CD2' ' HG2' ' A' ' 58' ' ' ARG . 1.1 tm? . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 0.0 109.287 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . 0.467 ' HG2' ' CD2' ' A' ' 49' ' ' LEU . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 110.29 -0.263 . . . . 0.0 110.29 . . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -54.53 -52.03 63.31 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 108.279 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . 0.415 ' O ' ' N ' ' A' ' 64' ' ' LYS . 84.6 t -63.85 -59.67 3.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.317 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 61' ' ' LEU . . . . . 0.449 ' O ' ' N ' ' A' ' 64' ' ' LYS . 19.1 mt -45.38 -65.61 0.51 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 0.0 109.301 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 51.5 mtt-85 -47.65 -31.04 4.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.518 1.136 . . . . 0.0 110.298 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -78.53 -31.33 47.5 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.552 1.157 . . . . 0.0 110.422 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . 0.596 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 3.6 mtmm -77.94 -54.57 6.15 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.489 1.118 . . . . 0.0 109.311 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.7 mt -45.82 -67.46 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 109.3 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 8.8 t -54.76 -43.72 72.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.453 1.096 . . . . 0.0 109.974 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -54.72 -24.84 34.18 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.496 1.122 . . . . 0.0 111.009 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 68' ' ' TYR . . . . . 0.596 ' CD2' ' O ' ' A' ' 64' ' ' LYS . 36.8 m-85 -99.68 -11.74 20.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.481 0.753 . . . . 0.0 111.027 179.954 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 12.6 mtp -83.93 -48.37 10.06 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.462 1.101 . . . . 0.0 110.998 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 39.1 t0 -51.94 -50.09 61.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 109.302 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 17.0 tpt180 -62.39 -48.37 80.04 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.514 1.134 . . . . 0.0 110.28 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 72' ' ' ALA . . . . . 0.452 ' O ' ' CD2' ' A' ' 35' ' ' LEU . . . -54.7 -49.87 69.66 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 0.0 109.273 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 73' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -55.94 -64.72 0.77 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.471 1.107 . . . . 0.0 110.266 -179.955 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 1.8 m-20 -40.7 -31.74 0.18 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.46 1.1 . . . . 0.0 109.312 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.463 ' CG2' HD11 ' A' ' 79' ' ' LEU . 62.4 mt -79.39 -60.09 2.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.136 . . . . 0.0 109.305 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 76' ' ' LYS . . . . . 0.475 ' HG3' ' CD1' ' A' ' 35' ' ' LEU . 1.2 mtmt -46.06 -47.71 17.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.297 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 77' ' ' LYS . . . . . 0.54 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -56.23 -35.34 67.25 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 109.318 -179.985 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 78' ' ' TYR . . . . . 0.529 ' CE2' HD21 ' A' ' 79' ' ' LEU . 0.1 OUTLIER -81.14 -36.68 29.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.465 1.103 . . . . 0.0 110.994 -179.997 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 79' ' ' LEU . . . . . 0.529 HD21 ' CE2' ' A' ' 78' ' ' TYR . 55.8 mt . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.517 1.136 . . . . 0.0 109.289 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.012 -0.366 . . . . 0.0 110.012 . . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.3 m -60.28 -59.1 5.94 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.459 1.099 . . . . 0.0 110.378 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -45.95 -34.46 3.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.478 1.111 . . . . 0.0 109.295 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . 0.415 ' O ' ' N ' ' A' ' 19' ' ' LEU . . . -70.07 -50.21 43.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.112 . . . . 0.0 109.332 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 38.9 t -50.09 -38.96 15.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.441 1.088 . . . . 0.0 109.298 179.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -75.12 -59.35 2.78 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.108 . . . . 0.0 109.309 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.457 ' CG2' ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -49.38 -31.83 5.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.464 1.103 . . . . 0.0 109.276 179.995 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.531 HD13 ' CE2' ' A' ' 68' ' ' TYR . 76.1 mt -76.41 -43.33 40.81 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.117 . . . . 0.0 109.271 -179.935 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.57 -47.82 82.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.44 1.087 . . . . 0.0 109.339 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.02 -55.67 26.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 110.293 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . 0.456 ' CB ' ' HB2' ' A' ' 37' ' ' CYS . . . -39.99 -57.54 1.61 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.535 1.147 . . . . 0.0 109.317 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 2.9 t -43.01 -53.82 0.85 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.475 1.109 . . . . 0.0 109.285 -179.963 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . 0.449 ' O ' ' N ' ' A' ' 27' ' ' ALA . 80.5 mm-40 -51.55 -62.04 1.87 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.44 1.087 . . . . 0.0 110.324 179.946 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . 0.466 ' CD2' ' HD3' ' A' ' 30' ' ' ARG . 49.1 mt -46.2 -45.37 16.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 109.32 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -57.0 -36.33 70.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 109.28 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . 0.449 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -81.5 -21.07 38.91 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.534 1.146 . . . . 0.0 109.325 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . 0.412 ' O ' ' CB ' ' A' ' 29' ' ' SER . 2.9 mm-40 -86.65 0.63 54.16 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.12 . . . . 0.0 110.291 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 29' ' ' SER . . . . . 0.412 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 0.7 OUTLIER 78.66 1.17 2.55 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.49 1.119 . . . . 0.0 110.03 -179.962 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . 0.466 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 7.6 mtt-85 -86.4 55.95 3.78 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.518 1.136 . . . . 0.0 110.304 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 31' ' ' TYR . . . . . . . . . . . . . 50.2 m-85 -55.3 -30.04 59.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.122 . . . . 0.0 111.006 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -66.3 -18.55 65.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.117 . . . . 0.0 110.258 -179.91 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . 0.419 ' CB ' HD11 ' A' ' 25' ' ' LEU . 16.4 mt-30 -106.02 -32.76 8.14 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 0.0 110.29 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . 0.603 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -71.91 -21.28 61.65 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.468 1.105 . . . . 0.0 109.335 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . 0.48 ' CD1' ' HG3' ' A' ' 76' ' ' LYS . 3.2 tm? -69.37 -62.19 1.48 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.135 . . . . 0.0 109.263 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 36' ' ' VAL . . . . . 0.484 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 1.6 m -51.61 -49.08 35.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 0.0 109.29 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 37' ' ' CYS . . . . . 0.484 ' N ' ' CG2' ' A' ' 36' ' ' VAL . 83.7 m -54.03 -57.57 10.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 108.279 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 38' ' ' TYR . . . . . 0.603 ' CD2' ' O ' ' A' ' 34' ' ' ALA . 1.8 m-85 -50.95 -39.55 55.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 0.0 110.997 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 3.1 mm-40 -71.95 -40.54 68.61 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 110.298 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 40' ' ' GLU . . . . . 0.457 ' HB2' ' CG2' ' A' ' 18' ' ' VAL . 1.0 OUTLIER -55.05 -44.86 75.12 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 110.296 179.983 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 41' ' ' GLY . . . . . 0.42 ' CA ' HG12 ' A' ' 18' ' ' VAL . . . -71.38 -43.84 53.2 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.522 1.139 . . . . 0.0 111.018 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 42' ' ' ILE . . . . . 0.492 ' CD1' ' O ' ' A' ' 38' ' ' TYR . 4.7 mt -55.02 -55.89 13.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.52 0.777 . . . . 0.0 109.336 179.955 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -53.89 -37.05 63.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.322 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 28.8 mtm -70.94 -44.72 65.53 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.469 1.106 . . . . 0.0 111.007 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.47 ' O ' ' N ' ' A' ' 48' ' ' VAL . 5.2 mt -65.23 -48.38 73.53 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.134 . . . . 0.0 109.291 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 46' ' ' LEU . . . . . 0.408 ' C ' ' O ' ' A' ' 45' ' ' LEU . 7.0 mt -39.41 -57.45 1.41 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.559 1.162 . . . . 0.0 109.275 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 3.0 mt-30 -57.79 -38.12 74.94 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.513 1.133 . . . . 0.0 110.289 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 48' ' ' VAL . . . . . 0.47 ' N ' ' O ' ' A' ' 45' ' ' LEU . 64.9 t -65.2 -51.79 60.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 0.0 109.262 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 49' ' ' LEU . . . . . 0.439 ' CD2' ' HG2' ' A' ' 58' ' ' ARG . 1.3 tm? . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 109.338 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . 0.439 ' HG2' ' CD2' ' A' ' 49' ' ' LEU . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.301 -0.259 . . . . 0.0 110.301 . . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -54.28 -42.53 70.1 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 108.302 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 97.4 t -71.71 -53.71 19.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 109.268 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 61' ' ' LEU . . . . . 0.446 ' O ' ' N ' ' A' ' 64' ' ' LYS . 14.5 mt -52.11 -62.81 1.4 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.293 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 62' ' ' ARG . . . . . 0.419 ' NH1' HD11 ' A' ' 49' ' ' LEU . 2.7 mtt85 -48.63 -29.78 4.71 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.119 . . . . 0.0 110.321 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -76.26 -30.42 57.83 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.492 1.12 . . . . 0.0 110.378 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . 0.589 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 0.7 OUTLIER -78.9 -56.22 4.56 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.137 . . . . 0.0 109.299 -179.992 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.6 mt -46.96 -66.23 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.47 1.106 . . . . 0.0 109.33 -179.968 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 94.7 p -52.45 -47.52 66.39 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.127 . . . . 0.0 109.946 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -55.06 -27.4 45.42 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.472 1.108 . . . . 0.0 110.993 -179.963 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 68' ' ' TYR . . . . . 0.589 ' CD2' ' O ' ' A' ' 64' ' ' LYS . 29.2 m-85 -94.68 -11.41 29.26 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.503 0.766 . . . . 0.0 110.999 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 21.5 mtp -85.63 -53.82 4.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 111.021 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 9.5 t70 -44.84 -47.4 11.05 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.559 1.162 . . . . 0.0 109.3 -180.0 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 10.9 tpt180 -64.3 -48.8 74.26 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 110.288 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 72' ' ' ALA . . . . . 0.462 ' O ' ' CD2' ' A' ' 35' ' ' LEU . . . -55.63 -45.18 77.59 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.311 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 73' ' ' GLU . . . . . 0.416 ' O ' ' N ' ' A' ' 75' ' ' ILE . 1.9 mt-10 -59.23 -68.42 0.28 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 0.0 110.279 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -40.35 -30.22 0.1 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.419 1.074 . . . . 0.0 109.327 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.468 ' O ' ' N ' ' A' ' 78' ' ' TYR . 62.3 mt -78.0 -61.24 1.77 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.445 1.091 . . . . 0.0 109.281 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 76' ' ' LYS . . . . . 0.48 ' HG3' ' CD1' ' A' ' 35' ' ' LEU . 2.4 mtmt -48.64 -44.48 37.48 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 109.272 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 77' ' ' LYS . . . . . 0.55 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -60.23 -27.48 67.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.412 1.07 . . . . 0.0 109.332 -179.985 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 78' ' ' TYR . . . . . 0.562 ' CD1' ' O ' ' A' ' 78' ' ' TYR . 0.1 OUTLIER -90.19 -30.69 17.43 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 0.0 110.967 -179.981 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 79' ' ' LEU . . . . . 0.503 HD23 ' CE2' ' A' ' 78' ' ' TYR . 48.6 mt . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 -179.957 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 110.001 -0.37 . . . . 0.0 110.001 . . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' THR . . . . . 0.403 ' O ' ' N ' ' A' ' 16' ' ' VAL . 2.4 m -52.33 -56.44 14.88 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.493 1.121 . . . . 0.0 110.353 -179.951 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -44.28 -34.85 2.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 0.0 109.294 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . 0.402 ' O ' HG11 ' A' ' 18' ' ' VAL . . . -70.19 -47.26 62.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.431 1.082 . . . . 0.0 109.247 -179.952 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.403 ' N ' ' O ' ' A' ' 13' ' ' THR . 35.9 t -54.76 -40.03 50.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 109.313 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.67 -60.89 1.99 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.121 . . . . 0.0 109.309 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.434 HG13 ' CE ' ' A' ' 44' ' ' MET . 0.3 OUTLIER -50.31 -36.36 13.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 109.328 179.978 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.57 HD12 ' CE2' ' A' ' 68' ' ' TYR . 36.2 mt -69.87 -40.42 75.75 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.138 . . . . 0.0 109.29 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -61.98 -50.99 69.89 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 109.297 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 14.2 mmt180 -57.88 -48.76 78.88 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.11 . . . . 0.0 110.34 179.947 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . 0.411 ' O ' ' C ' ' A' ' 23' ' ' VAL . . . -45.97 -61.46 1.73 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.512 1.133 . . . . 0.0 109.257 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 23' ' ' VAL . . . . . 0.411 ' C ' ' O ' ' A' ' 22' ' ' ALA . 3.1 t -39.11 -57.87 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.324 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 81.3 mm-40 -47.6 -59.63 3.13 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.442 1.089 . . . . 0.0 110.286 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . 0.471 ' CD2' ' HD3' ' A' ' 30' ' ' ARG . 37.6 mt -49.98 -42.09 48.18 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.136 . . . . 0.0 109.245 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 26' ' ' ASP . . . . . 0.417 ' N ' ' HB1' ' A' ' 34' ' ' ALA . 0.8 OUTLIER -59.98 -32.94 71.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 109.319 -179.968 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -85.06 -22.35 29.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.539 1.15 . . . . 0.0 109.31 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 3.4 mm-40 -85.42 0.13 53.17 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.558 1.161 . . . . 0.0 110.312 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER 76.82 3.44 3.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.104 . . . . 0.0 109.988 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . 0.471 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 4.4 mtt180 -86.54 58.09 4.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 110.311 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 31' ' ' TYR . . . . . . . . . . . . . 27.4 m-85 -53.19 -45.11 68.43 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.499 1.125 . . . . 0.0 110.988 -179.965 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -52.85 -20.21 3.11 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 1.103 . . . . 0.0 110.266 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . 0.47 ' HB3' ' CD1' ' A' ' 25' ' ' LEU . 1.3 mt-30 -102.19 -48.39 4.22 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 110.324 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . 0.602 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -55.36 -34.25 64.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 109.292 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . 0.452 ' HB2' ' CG2' ' A' ' 75' ' ' ILE . 3.1 tm? -63.44 -58.04 8.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 0.0 109.302 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 36' ' ' VAL . . . . . . . . . . . . . 27.4 t -48.9 -55.27 3.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.108 . . . . 0.0 109.311 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 77.2 m -53.39 -58.86 5.63 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.512 1.133 . . . . 0.0 108.309 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 38' ' ' TYR . . . . . 0.602 ' CD2' ' O ' ' A' ' 34' ' ' ALA . 3.7 m-85 -45.53 -43.48 11.89 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.12 . . . . 0.0 111.051 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 32.3 mm-40 -60.8 -50.08 74.9 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 110.279 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 40' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -52.72 -48.03 66.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 110.297 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -61.43 -48.92 82.29 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.529 1.143 . . . . 0.0 111.01 179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 42' ' ' ILE . . . . . . . . . . . . . 5.3 mt -55.66 -55.52 17.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.546 0.792 . . . . 0.0 109.319 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -50.61 -46.14 57.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 109.296 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 44' ' ' MET . . . . . 0.434 ' CE ' HG13 ' A' ' 18' ' ' VAL . 33.9 mtm -62.8 -49.79 73.54 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 1.124 . . . . 0.0 111.006 -179.955 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.465 ' CD1' HD13 ' A' ' 19' ' ' LEU . 6.4 mt -57.72 -53.38 58.79 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.463 1.102 . . . . 0.0 109.303 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 46' ' ' LEU . . . . . 0.414 ' C ' ' O ' ' A' ' 45' ' ' LEU . 6.6 mt -39.07 -55.46 1.59 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 109.318 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 4.9 mt-30 -60.7 -40.42 92.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.445 1.091 . . . . 0.0 110.276 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 48' ' ' VAL . . . . . 0.441 ' N ' ' O ' ' A' ' 45' ' ' LEU . 96.5 t -58.75 -53.66 44.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.422 1.077 . . . . 0.0 109.325 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 49' ' ' LEU . . . . . 0.458 ' CD1' ' HA ' ' A' ' 58' ' ' ARG . 15.2 tp . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.502 1.126 . . . . 0.0 109.303 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . 0.458 ' HA ' ' CD1' ' A' ' 49' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 110.34 -0.244 . . . . 0.0 110.34 . . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -60.9 -53.8 52.9 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.539 1.15 . . . . 0.0 108.317 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 94.7 t -60.61 -51.73 69.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 109.308 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 61' ' ' LEU . . . . . 0.443 ' O ' ' N ' ' A' ' 64' ' ' LYS . 14.1 mt -52.28 -64.72 0.72 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 109.309 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 5.9 mtt180 -46.24 -33.57 3.78 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.429 1.081 . . . . 0.0 110.308 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -77.35 -33.07 55.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.139 . . . . 0.0 110.414 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . 0.523 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 1.5 mtmt -76.26 -59.03 2.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.112 . . . . 0.0 109.307 179.963 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.8 mt -44.52 -66.01 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.123 . . . . 0.0 109.272 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 5.5 t -49.96 -47.81 52.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.122 . . . . 0.0 109.997 180.0 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -52.79 -34.26 44.38 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.546 1.154 . . . . 0.0 110.973 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 68' ' ' TYR . . . . . 0.57 ' CE2' HD12 ' A' ' 19' ' ' LEU . 49.8 m-85 -88.99 -14.05 37.44 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.522 0.777 . . . . 0.0 111.005 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 14.0 mtp -83.74 -47.89 10.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.11 . . . . 0.0 110.967 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 16.1 t70 -57.41 -47.29 82.12 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 109.324 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 6.8 tpt180 -62.11 -47.77 83.15 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.128 . . . . 0.0 110.273 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 72' ' ' ALA . . . . . 0.431 ' O ' ' CD2' ' A' ' 35' ' ' LEU . . . -60.48 -51.95 67.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.445 1.091 . . . . 0.0 109.286 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 73' ' ' GLU . . . . . . . . . . . . . 6.2 mt-10 -49.27 -66.64 0.36 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 0.0 110.308 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -40.37 -41.18 1.33 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.539 1.15 . . . . 0.0 109.347 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.452 ' CG2' ' HB2' ' A' ' 35' ' ' LEU . 31.3 mt -67.95 -58.57 5.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 109.316 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 76' ' ' LYS . . . . . 0.406 ' CB ' ' HE3' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -48.54 -52.07 24.49 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.493 1.12 . . . . 0.0 109.312 -179.976 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 77' ' ' LYS . . . . . 0.479 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -53.76 -29.98 42.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 0.0 109.278 179.993 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 78' ' ' TYR . . . . . 0.543 ' CE2' HD21 ' A' ' 79' ' ' LEU . 0.4 OUTLIER -88.77 -23.81 22.8 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.472 1.107 . . . . 0.0 111.032 -179.994 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 79' ' ' LEU . . . . . 0.543 HD21 ' CE2' ' A' ' 78' ' ' TYR . 91.4 mt . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 109.313 179.939 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' SER . . . . . 0.43 ' O ' ' N ' ' A' ' 15' ' ' ALA . 0.7 OUTLIER . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.05 -0.352 . . . . 0.0 110.05 . . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 3.4 m -43.48 -54.66 4.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 110.386 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.438 ' CB ' ' SD ' ' A' ' 44' ' ' MET . . . -46.13 -35.67 5.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.47 1.107 . . . . 0.0 109.254 -179.962 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . 0.43 ' N ' ' O ' ' A' ' 12' ' ' SER . . . -70.63 -45.43 65.21 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.111 . . . . 0.0 109.286 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 26.6 t -56.38 -40.53 67.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.576 1.173 . . . . 0.0 109.305 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.91 -60.26 2.33 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.133 . . . . 0.0 109.276 -179.933 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.439 HG13 ' N ' ' A' ' 41' ' ' GLY . 0.3 OUTLIER -50.15 -45.62 23.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.534 1.146 . . . . 0.0 109.299 179.998 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.531 HD12 ' CE2' ' A' ' 68' ' ' TYR . 46.0 mt -60.06 -50.14 74.91 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 0.0 109.306 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -53.49 -57.43 10.7 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.502 1.126 . . . . 0.0 109.278 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 14.9 mmt180 -50.9 -46.31 60.53 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 110.307 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -50.56 -58.08 6.65 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 109.292 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 2.8 t -43.44 -52.16 1.18 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.465 1.103 . . . . 0.0 109.263 -179.961 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . 0.406 ' O ' ' N ' ' A' ' 27' ' ' ALA . 21.9 mm-40 -53.53 -60.25 3.54 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.533 1.146 . . . . 0.0 110.337 179.967 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . 0.478 ' CD2' ' HD3' ' A' ' 30' ' ' ARG . 36.1 mt -47.96 -43.39 29.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 109.272 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 26' ' ' ASP . . . . . 0.417 ' OD1' ' CD1' ' A' ' 75' ' ' ILE . 0.5 OUTLIER -58.96 -36.41 74.79 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.507 1.129 . . . . 0.0 109.268 -179.979 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . 0.406 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -78.55 -26.46 45.66 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 109.286 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 7.5 mm-40 -84.61 2.38 41.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.517 1.135 . . . . 0.0 110.326 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 2.5 p 75.41 4.87 4.11 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 0.0 110.006 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . 0.478 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 68.6 mtt180 -86.97 61.42 6.79 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.523 1.139 . . . . 0.0 110.291 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 31' ' ' TYR . . . . . . . . . . . . . 26.3 m-85 -59.84 -38.14 81.21 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.545 1.153 . . . . 0.0 110.956 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -56.02 -20.54 17.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 110.294 -179.965 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . 0.402 ' O ' ' SG ' ' A' ' 37' ' ' CYS . 6.8 mt-30 -106.01 -39.82 5.87 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.496 1.122 . . . . 0.0 110.3 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . 0.613 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -65.16 -22.09 66.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.14 . . . . 0.0 109.281 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . 0.46 ' HB2' ' CG2' ' A' ' 75' ' ' ILE . 2.9 tm? -69.02 -65.24 0.73 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 36' ' ' VAL . . . . . 0.449 ' O ' ' CG ' ' A' ' 40' ' ' GLU . 1.9 m -51.24 -46.86 33.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.459 1.1 . . . . 0.0 109.315 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 37' ' ' CYS . . . . . 0.442 ' N ' ' CG2' ' A' ' 36' ' ' VAL . 80.0 m -54.53 -55.04 33.23 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.509 1.131 . . . . 0.0 108.322 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 38' ' ' TYR . . . . . 0.613 ' CD2' ' O ' ' A' ' 34' ' ' ALA . 1.9 m-85 -54.6 -37.2 65.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.126 . . . . 0.0 111.036 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 3.9 mm-40 -74.81 -37.98 62.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 110.294 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 40' ' ' GLU . . . . . 0.449 ' CG ' ' O ' ' A' ' 36' ' ' VAL . 1.2 mm-40 -57.05 -41.59 78.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.413 1.071 . . . . 0.0 110.269 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 41' ' ' GLY . . . . . 0.439 ' N ' HG13 ' A' ' 18' ' ' VAL . . . -72.7 -52.36 9.92 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.465 1.103 . . . . 0.0 111.02 179.959 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 42' ' ' ILE . . . . . 0.477 ' CD1' ' O ' ' A' ' 38' ' ' TYR . 4.8 mt -45.94 -50.91 3.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.489 0.758 . . . . 0.0 109.286 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -55.18 -45.97 75.8 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.536 1.147 . . . . 0.0 109.283 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 44' ' ' MET . . . . . 0.438 ' SD ' ' CB ' ' A' ' 14' ' ' ALA . 30.4 mtm -63.34 -50.34 70.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.132 . . . . 0.0 111.016 -179.966 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.469 ' O ' ' N ' ' A' ' 48' ' ' VAL . 6.8 mt -57.91 -50.4 73.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.315 179.948 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 46' ' ' LEU . . . . . 0.409 ' C ' ' O ' ' A' ' 45' ' ' LEU . 6.8 mt -39.68 -59.53 1.13 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.462 1.101 . . . . 0.0 109.304 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 4.7 mt-30 -56.77 -36.05 69.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 110.265 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 48' ' ' VAL . . . . . 0.469 ' N ' ' O ' ' A' ' 45' ' ' LEU . 43.1 t -67.47 -65.34 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 109.292 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 49' ' ' LEU . . . . . 0.476 ' CD2' ' HG2' ' A' ' 58' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.474 1.109 . . . . 0.0 109.318 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . 0.476 ' HG2' ' CD2' ' A' ' 49' ' ' LEU . 2.3 mtp85 . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 110.33 -0.248 . . . . 0.0 110.33 . . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -59.22 -58.43 8.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 108.308 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 59.8 t -54.51 -48.89 69.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.453 1.096 . . . . 0.0 109.272 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 61' ' ' LEU . . . . . 0.457 ' O ' ' N ' ' A' ' 64' ' ' LYS . 30.2 mt -54.93 -61.21 2.46 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.551 1.157 . . . . 0.0 109.295 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 62' ' ' ARG . . . . . 0.458 ' HG3' ' CD1' ' A' ' 49' ' ' LEU . 0.4 OUTLIER -48.08 -29.2 3.36 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 110.333 -179.996 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -80.85 -30.16 35.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.132 . . . . 0.0 110.4 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . 0.589 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 3.1 mtmt -80.32 -56.63 4.07 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 0.0 109.316 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 5.7 mt -48.06 -64.54 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.507 1.129 . . . . 0.0 109.32 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 11.4 t -53.72 -49.9 67.1 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 109.986 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -52.88 -27.72 29.87 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.512 1.132 . . . . 0.0 111.019 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 68' ' ' TYR . . . . . 0.589 ' CD2' ' O ' ' A' ' 64' ' ' LYS . 22.0 m-85 -93.61 -15.13 25.68 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.497 0.763 . . . . 0.0 111.001 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 16.8 mtp -80.5 -41.18 24.76 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.51 1.131 . . . . 0.0 110.991 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 47.2 t0 -60.11 -46.89 88.09 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.447 1.092 . . . . 0.0 109.314 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 10.9 tpt180 -61.32 -46.7 89.17 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 110.274 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -58.4 -55.45 34.89 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 1.119 . . . . 0.0 109.316 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 73' ' ' GLU . . . . . 0.41 ' O ' ' C ' ' A' ' 74' ' ' ASN . 1.0 OUTLIER -47.71 -67.68 0.25 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 0.0 110.314 179.984 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . 0.41 ' C ' ' O ' ' A' ' 73' ' ' GLU . 0.3 OUTLIER -39.53 -46.24 1.7 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.48 1.113 . . . . 0.0 109.292 179.999 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.472 ' CG2' HD12 ' A' ' 79' ' ' LEU . 41.7 mt -62.83 -60.94 1.95 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.509 1.131 . . . . 0.0 109.29 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -47.62 -51.59 20.82 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 109.297 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 77' ' ' LYS . . . . . 0.5 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -55.16 -30.89 60.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.463 1.102 . . . . 0.0 109.319 179.987 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 78' ' ' TYR . . . . . 0.497 ' CE2' HD22 ' A' ' 79' ' ' LEU . 0.6 OUTLIER -86.84 -24.09 25.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 111.012 179.981 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 79' ' ' LEU . . . . . 0.497 HD22 ' CE2' ' A' ' 78' ' ' TYR . 90.2 mt . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 109.332 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.966 0 N-CA-C 111.021 -0.832 . . . . 0.0 111.021 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -154.88 133.54 12.05 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 0.758 . . . . 0.0 110.004 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -57.58 104.67 0.19 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.106 . . . . 0.0 110.031 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 177.25 127.6 1.07 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.557 1.16 . . . . 0.0 110.972 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 46.9 t -86.35 87.85 7.51 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.465 0.744 . . . . 0.0 110.01 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 30.0 t -139.71 -58.22 0.57 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 110.018 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -78.95 -141.55 2.08 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.504 1.128 . . . . 0.0 111.015 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 15.7 mt-30 61.03 96.96 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.483 0.755 . . . . 0.0 110.282 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 3.0 t70 -153.21 137.7 16.77 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.478 1.111 . . . . 0.0 109.267 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -176.53 -168.34 0.23 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.538 1.149 . . . . 0.0 110.05 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -75.36 -67.28 0.67 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.528 1.143 . . . . 0.0 109.282 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -57.35 -27.23 62.07 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.486 1.116 . . . . 0.0 110.028 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.45 ' O ' ' N ' ' A' ' 16' ' ' VAL . 1.2 m -50.0 -57.28 7.89 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.526 1.141 . . . . 0.0 110.389 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -45.12 -35.74 3.31 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.524 1.14 . . . . 0.0 109.305 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.65 -42.89 81.53 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 0.0 109.264 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.45 ' N ' ' O ' ' A' ' 13' ' ' THR . 35.4 t -58.13 -40.44 77.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 109.319 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.36 -59.15 2.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 109.275 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.445 ' CG1' ' N ' ' A' ' 19' ' ' LEU . 0.3 OUTLIER -50.24 -46.26 25.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.474 1.109 . . . . 0.0 109.244 -179.948 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.565 HD12 ' CE2' ' A' ' 68' ' ' TYR . 43.8 mt -59.88 -50.05 75.31 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.479 1.112 . . . . 0.0 109.267 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 3.2 mttm -53.96 -57.37 11.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.143 . . . . 0.0 109.31 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 17.5 mmt180 -50.53 -46.79 57.58 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 110.305 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . 0.411 ' O ' ' C ' ' A' ' 23' ' ' VAL . . . -49.2 -62.01 1.77 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.467 1.104 . . . . 0.0 109.298 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . 0.411 ' C ' ' O ' ' A' ' 22' ' ' ALA . 2.8 t -39.56 -57.13 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 0.0 109.288 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 17.2 mm-40 -47.38 -62.83 1.24 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.113 . . . . 0.0 110.311 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . 0.471 ' CD2' ' HD3' ' A' ' 30' ' ' ARG . 36.1 mt -47.4 -43.66 23.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.343 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -57.49 -38.69 74.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.449 1.093 . . . . 0.0 109.326 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -75.49 -25.17 57.08 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.451 1.095 . . . . 0.0 109.304 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -84.29 0.51 48.79 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.542 1.151 . . . . 0.0 110.364 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER 76.89 5.1 3.38 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 0.0 110.001 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . 0.471 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 3.8 mtt180 -88.35 57.57 4.31 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.522 1.139 . . . . 0.0 110.291 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' TYR . . . . . 0.414 ' HB3' ' CG2' ' A' ' 75' ' ' ILE . 28.0 m-85 -55.5 -35.18 65.32 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.112 . . . . 0.0 111.022 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.93 -18.59 34.94 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 0.0 110.306 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 7.0 mt-30 -107.06 -38.52 6.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.452 1.095 . . . . 0.0 110.293 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . 0.6 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -68.65 -20.75 64.47 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.53 1.144 . . . . 0.0 109.286 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . 0.447 ' HB2' ' CG2' ' A' ' 75' ' ' ILE . 2.7 tm? -68.47 -63.91 0.97 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.12 . . . . 0.0 109.323 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' VAL . . . . . 0.476 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 2.0 m -52.76 -49.3 47.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.558 1.161 . . . . 0.0 109.316 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' CYS . . . . . 0.476 ' N ' ' CG2' ' A' ' 36' ' ' VAL . 78.3 m -51.31 -53.28 37.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.106 . . . . 0.0 108.319 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' TYR . . . . . 0.6 ' CD2' ' O ' ' A' ' 34' ' ' ALA . 1.7 m-85 -56.79 -37.33 70.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.55 1.156 . . . . 0.0 111.016 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 3.7 mm-40 -73.19 -39.46 65.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 110.304 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' GLU . . . . . 0.419 ' HB2' ' CG2' ' A' ' 18' ' ' VAL . 1.3 mm-40 -57.15 -39.58 75.49 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 110.337 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . 0.429 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -74.79 -51.93 7.53 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.472 1.107 . . . . 0.0 111.033 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' ILE . . . . . 0.48 ' CD1' ' O ' ' A' ' 38' ' ' TYR . 5.8 mt -47.53 -50.79 8.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.514 0.773 . . . . 0.0 109.28 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 2.7 t0 -57.46 -41.86 81.38 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.114 . . . . 0.0 109.269 -179.936 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 31.3 mtm -67.44 -45.99 74.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 110.996 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.46 ' O ' ' N ' ' A' ' 48' ' ' VAL . 5.1 mt -62.3 -49.33 76.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 109.327 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' LEU . . . . . 0.407 ' C ' ' O ' ' A' ' 45' ' ' LEU . 6.9 mt -40.0 -57.21 1.68 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.515 1.135 . . . . 0.0 109.287 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 3.2 mt-30 -58.44 -37.28 75.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.12 . . . . 0.0 110.293 -179.962 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' VAL . . . . . 0.46 ' N ' ' O ' ' A' ' 45' ' ' LEU . 53.0 t -64.2 -53.29 45.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.552 1.157 . . . . 0.0 109.342 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -57.6 -50.65 72.44 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.494 1.121 . . . . 0.0 109.347 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 3.3 mmtt -44.25 -38.72 3.99 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 109.304 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -102.25 45.32 1.38 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.519 1.137 . . . . 0.0 111.007 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 90.9 m -133.75 101.48 5.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.454 0.737 . . . . 0.0 110.369 -179.949 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -77.74 -30.89 51.81 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.501 1.126 . . . . 0.0 109.291 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -43.49 112.88 0.43 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 110.311 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' SER . . . . . . . . . . . . . 92.6 p -60.33 -23.78 64.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 0.0 109.98 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' SER . . . . . 0.429 ' O ' ' N ' ' A' ' 59' ' ' CYS . 62.2 m -87.88 -64.62 1.12 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.569 1.168 . . . . 0.0 110.032 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -40.35 -48.06 2.63 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.269 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -50.56 -47.36 57.79 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.497 1.123 . . . . 0.0 110.271 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.429 ' N ' ' O ' ' A' ' 56' ' ' SER . 0.2 OUTLIER -55.89 -56.32 22.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.468 1.105 . . . . 0.0 108.358 179.965 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 94.6 t -56.02 -55.7 16.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.107 . . . . 0.0 109.265 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 61' ' ' LEU . . . . . 0.447 ' O ' ' N ' ' A' ' 64' ' ' LYS . 18.1 mt -51.18 -66.46 0.38 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.475 1.109 . . . . 0.0 109.276 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 7.1 mtp180 -47.17 -32.21 4.18 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.478 1.112 . . . . 0.0 110.274 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -73.87 -33.22 63.98 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.137 . . . . 0.0 110.396 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . 0.578 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 2.2 mttt -75.97 -54.31 7.07 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 109.325 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 5.7 mt -48.84 -66.76 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 109.301 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 5.3 t -50.61 -47.47 58.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.112 . . . . 0.0 110.001 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -55.68 -24.53 40.51 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.532 1.145 . . . . 0.0 111.017 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 68' ' ' TYR . . . . . 0.578 ' CD2' ' O ' ' A' ' 64' ' ' LYS . 22.8 m-85 -99.08 -10.05 23.08 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.568 0.804 . . . . 0.0 110.983 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 17.4 mtp -85.15 -43.83 13.49 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 111.003 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 25.3 t0 -55.83 -53.94 50.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.452 1.095 . . . . 0.0 109.291 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 19.7 tpt180 -55.61 -53.82 51.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 110.334 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 72' ' ' ALA . . . . . 0.402 ' O ' ' CD2' ' A' ' 35' ' ' LEU . . . -47.93 -53.03 17.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.569 1.168 . . . . 0.0 109.301 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 73' ' ' GLU . . . . . 0.422 ' O ' ' C ' ' A' ' 74' ' ' ASN . 0.6 OUTLIER -53.11 -66.85 0.31 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.424 1.077 . . . . 0.0 110.319 -179.989 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . 0.422 ' C ' ' O ' ' A' ' 73' ' ' GLU . 1.5 m-20 -38.85 -40.06 0.59 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.482 1.114 . . . . 0.0 109.31 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.467 ' O ' ' N ' ' A' ' 79' ' ' LEU . 49.0 mt -68.73 -62.78 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 0.0 109.297 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -47.12 -50.85 19.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.315 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . 0.416 ' N ' ' HE2' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -55.08 -29.58 57.85 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.537 1.148 . . . . 0.0 109.274 179.999 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 78' ' ' TYR . . . . . 0.57 ' CE1' ' HG3' ' A' ' 82' ' ' GLU . 0.4 OUTLIER -89.49 -24.61 21.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.107 . . . . 0.0 111.013 -179.975 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 79' ' ' LEU . . . . . 0.568 HD21 ' CE2' ' A' ' 78' ' ' TYR . 97.0 mt -78.41 -42.23 30.77 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.467 1.104 . . . . 0.0 109.28 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 10.5 t70 -58.46 -42.5 87.57 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.484 1.115 . . . . 0.0 109.27 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 19.3 pt20 -74.5 -36.52 63.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.11 . . . . 0.0 110.309 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . 0.57 ' HG3' ' CE1' ' A' ' 78' ' ' TYR . 1.9 mm-40 -67.61 -23.53 65.38 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 0.0 110.335 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 83' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -67.5 -64.04 0.94 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.446 1.091 . . . . 0.0 109.272 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -61.51 -30.9 70.91 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.51 1.131 . . . . 0.0 110.305 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . 0.4 ' O ' ' C ' ' A' ' 86' ' ' GLY . 54.4 m-20 -57.34 -28.34 63.03 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.144 . . . . 0.0 109.324 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . 0.405 ' O ' ' C ' ' A' ' 87' ' ' LYS . . . -37.39 -43.24 1.02 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.487 1.117 . . . . 0.0 110.949 -179.942 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 87' ' ' LYS . . . . . 0.405 ' C ' ' O ' ' A' ' 86' ' ' GLY . 6.5 mttt 39.32 49.97 1.9 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.458 0.74 . . . . 0.0 109.289 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -157.81 111.4 2.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 109.982 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 176.53 -165.53 35.89 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.472 1.107 . . . . 0.0 111.011 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 -42.07 0.58 Allowed 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.455 1.766 . . . . 0.0 110.995 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 91.3 p -172.0 111.93 0.29 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.535 1.147 . . . . 0.0 110.004 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 63.22 166.29 0.13 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.481 1.113 . . . . 0.0 110.004 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.965 0 O-C-N 124.542 1.151 . . . . 0.0 111.017 -179.953 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.99 0 N-CA-C 110.992 -0.843 . . . . 0.0 110.992 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 31.0 t -178.74 -58.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 0.767 . . . . 0.0 109.998 179.948 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -130.45 -57.87 1.06 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.448 1.092 . . . . 0.0 110.009 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -98.66 -133.55 8.08 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.488 1.117 . . . . 0.0 111.046 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 5.6 m -171.1 163.79 7.33 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 0.746 . . . . 0.0 109.989 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 74.7 m 62.68 148.83 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.526 1.141 . . . . 0.0 109.992 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -68.38 99.95 0.62 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.461 1.101 . . . . 0.0 111.012 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 1.1 mt-30 -44.91 112.26 0.41 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 0.768 . . . . 0.0 110.31 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 56.3 m-20 -162.64 46.06 0.14 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.547 1.154 . . . . 0.0 109.342 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 67.7 m -98.04 91.46 5.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.534 1.146 . . . . 0.0 110.036 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -100.01 -66.11 0.93 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.128 . . . . 0.0 109.282 -179.953 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -52.52 -26.15 12.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.128 . . . . 0.0 110.015 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 17.7 m -50.24 -50.98 48.25 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.493 1.121 . . . . 0.0 110.417 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -45.9 -39.76 9.16 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.472 1.108 . . . . 0.0 109.287 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . 0.425 ' O ' ' N ' ' A' ' 19' ' ' LEU . . . -66.1 -50.16 65.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 0.0 109.282 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 32.8 t -50.5 -40.58 18.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.117 . . . . 0.0 109.294 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -73.0 -59.81 2.53 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.446 1.091 . . . . 0.0 109.318 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.441 ' CG2' ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -49.65 -32.07 6.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 109.259 -179.978 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.568 HD13 ' CE2' ' A' ' 68' ' ' TYR . 70.7 mt -75.98 -40.81 53.05 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 109.292 -179.956 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.91 -46.39 88.04 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.111 . . . . 0.0 109.323 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 15.2 mmt180 -61.89 -49.42 76.28 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.495 1.122 . . . . 0.0 110.309 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . 0.428 ' CB ' ' HB2' ' A' ' 37' ' ' CYS . . . -48.3 -53.24 17.99 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.535 1.147 . . . . 0.0 109.277 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 2.6 t -48.79 -47.21 16.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 109.319 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 0.429 ' O ' ' N ' ' A' ' 27' ' ' ALA . 15.5 mm-40 -57.79 -61.86 2.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 110.3 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . 0.463 ' CD2' ' HD3' ' A' ' 30' ' ' ARG . 36.3 mt -47.24 -45.12 23.37 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.109 . . . . 0.0 109.3 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' ASP . . . . . 0.426 ' OD1' ' CD1' ' A' ' 75' ' ' ILE . 0.4 OUTLIER -57.05 -34.93 68.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 109.297 179.989 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.429 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -78.23 -26.84 47.51 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.533 1.146 . . . . 0.0 109.326 -180.0 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 0.425 ' O ' ' CB ' ' A' ' 29' ' ' SER . 3.8 mm-40 -83.25 -1.33 52.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 110.284 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' SER . . . . . 0.425 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 2.7 p 79.55 5.36 2.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 109.974 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . 0.463 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 9.7 mtt-85 -88.24 55.99 3.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.115 . . . . 0.0 110.317 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' TYR . . . . . . . . . . . . . 27.4 m-85 -53.47 -37.33 62.56 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.127 . . . . 0.0 111.009 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.54 -17.98 25.86 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.477 1.111 . . . . 0.0 110.281 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . 0.408 ' O ' ' SG ' ' A' ' 37' ' ' CYS . 6.8 mt-30 -106.48 -37.21 6.56 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.513 1.133 . . . . 0.0 110.282 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . 0.598 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -70.16 -19.9 63.17 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.437 1.086 . . . . 0.0 109.283 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . 0.427 ' HB2' ' CG2' ' A' ' 75' ' ' ILE . 2.6 tm? -68.75 -64.31 0.89 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.557 1.161 . . . . 0.0 109.291 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 36' ' ' VAL . . . . . 0.483 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 2.0 m -51.14 -49.73 27.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 109.329 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 37' ' ' CYS . . . . . 0.483 ' N ' ' CG2' ' A' ' 36' ' ' VAL . 85.9 m -50.94 -58.45 6.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.447 1.092 . . . . 0.0 108.29 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 38' ' ' TYR . . . . . 0.598 ' CD2' ' O ' ' A' ' 34' ' ' ALA . 2.2 m-85 -51.77 -37.39 51.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.461 1.101 . . . . 0.0 110.968 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 3.7 mm-40 -72.11 -40.9 67.81 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 110.299 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 40' ' ' GLU . . . . . 0.441 ' HB2' ' CG2' ' A' ' 18' ' ' VAL . 2.3 mm-40 -57.23 -42.11 80.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 0.0 110.299 179.946 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -70.32 -48.12 39.82 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.447 1.092 . . . . 0.0 110.933 -179.929 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 42' ' ' ILE . . . . . 0.48 ' CD1' ' O ' ' A' ' 38' ' ' TYR . 5.7 mt -53.38 -51.04 44.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.536 0.786 . . . . 0.0 109.288 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 5.0 t0 -56.14 -42.6 77.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 0.0 109.276 -179.967 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 44' ' ' MET . . . . . 0.444 ' O ' ' CG2' ' A' ' 48' ' ' VAL . 28.4 mtm -66.41 -46.61 75.97 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.509 1.13 . . . . 0.0 110.963 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.464 ' CD1' HD11 ' A' ' 19' ' ' LEU . 7.3 mt -61.67 -52.0 66.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.268 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 46' ' ' LEU . . . . . 0.416 ' C ' ' O ' ' A' ' 45' ' ' LEU . 6.9 mt -39.0 -58.52 1.1 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 109.3 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 4.7 mt-30 -58.15 -38.93 77.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.477 1.11 . . . . 0.0 110.328 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 48' ' ' VAL . . . . . 0.446 ' N ' ' O ' ' A' ' 45' ' ' LEU . 61.7 t -61.33 -52.52 60.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 109.288 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.43 HD21 ' CG ' ' A' ' 62' ' ' ARG . 28.9 tp -51.24 -51.77 50.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.277 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 26.2 mmtt -40.83 -35.58 0.52 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 109.309 -179.955 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -87.51 -44.39 5.55 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.532 1.145 . . . . 0.0 110.946 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 52' ' ' THR . . . . . 0.401 ' O ' ' NE ' ' A' ' 58' ' ' ARG . 30.9 m -45.22 107.34 0.09 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 0.776 . . . . 0.0 110.356 -179.96 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 13.8 mtmm -92.0 -29.33 16.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 0.0 109.284 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -52.34 108.58 0.31 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.453 1.096 . . . . 0.0 110.334 179.937 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 55' ' ' SER . . . . . . . . . . . . . 96.3 p -46.32 -43.65 16.06 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.485 1.116 . . . . 0.0 110.026 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 47.4 m -65.27 -62.66 1.4 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.129 . . . . 0.0 110.047 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 10.7 mttp -40.59 -57.89 1.74 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.112 . . . . 0.0 109.276 179.941 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . 0.401 ' NE ' ' O ' ' A' ' 52' ' ' THR . 3.0 mtt180 -44.11 -44.64 7.71 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 0.0 110.267 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.4 OUTLIER -57.25 -53.58 56.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.525 1.14 . . . . 0.0 108.306 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 67.8 t -57.67 -47.24 86.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.48 1.113 . . . . 0.0 109.304 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 61' ' ' LEU . . . . . 0.451 ' O ' ' N ' ' A' ' 64' ' ' LYS . 15.2 mt -57.14 -62.97 1.38 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.311 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 62' ' ' ARG . . . . . 0.43 ' CG ' HD21 ' A' ' 49' ' ' LEU . 4.5 mtp180 -46.46 -32.94 3.61 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.446 1.091 . . . . 0.0 110.292 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -76.8 -33.12 58.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.439 1.087 . . . . 0.0 110.44 179.958 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . 0.54 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 1.4 mttm -76.19 -58.07 3.5 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 109.311 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.7 mt -45.16 -65.71 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.493 1.12 . . . . 0.0 109.275 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 54.0 p -52.2 -48.96 64.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 109.954 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -54.17 -26.59 36.17 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.518 1.136 . . . . 0.0 111.012 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 68' ' ' TYR . . . . . 0.568 ' CE2' HD13 ' A' ' 19' ' ' LEU . 27.6 m-85 -96.04 -14.79 22.68 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.54 0.788 . . . . 0.0 111.05 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 15.6 mtp -82.62 -35.9 26.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.124 . . . . 0.0 110.999 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 16.2 t70 -62.41 -49.53 75.11 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 109.298 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 4.6 tpt180 -59.83 -44.54 93.99 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 110.315 179.936 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -58.91 -57.74 11.74 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 109.252 -179.941 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 73' ' ' GLU . . . . . 0.41 ' O ' ' C ' ' A' ' 74' ' ' ASN . 0.8 OUTLIER -48.11 -66.4 0.41 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 0.0 110.348 179.984 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . 0.41 ' C ' ' O ' ' A' ' 73' ' ' GLU . 0.4 OUTLIER -39.61 -45.12 1.58 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.537 1.148 . . . . 0.0 109.342 179.974 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.466 ' O ' ' N ' ' A' ' 79' ' ' LEU . 54.5 mt -63.51 -62.36 1.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 109.282 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -46.42 -51.44 15.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.115 . . . . 0.0 109.323 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . 0.525 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -54.89 -31.46 59.93 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.509 1.131 . . . . 0.0 109.288 -179.962 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 78' ' ' TYR . . . . . 0.569 ' CE1' ' HG3' ' A' ' 82' ' ' GLU . 0.5 OUTLIER -86.84 -24.66 24.87 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 0.0 110.977 -179.967 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 79' ' ' LEU . . . . . 0.552 HD23 ' CE2' ' A' ' 78' ' ' TYR . 98.1 mt -79.28 -42.89 24.8 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 0.0 109.303 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 55.6 t0 -57.85 -39.83 78.68 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 109.3 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 14.1 pt20 -76.39 -41.72 46.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.545 1.153 . . . . 0.0 110.286 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . 0.569 ' HG3' ' CE1' ' A' ' 78' ' ' TYR . 3.4 mm-40 -60.83 -29.55 69.56 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.099 . . . . 0.0 110.276 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 83' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.02 -59.11 4.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.143 . . . . 0.0 109.315 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 8.2 pt-20 -67.02 -26.36 66.74 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 0.0 110.283 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 34.4 m-20 -85.2 9.77 14.16 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.11 . . . . 0.0 109.27 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . 0.411 ' O ' ' C ' ' A' ' 87' ' ' LYS . . . -57.1 -27.96 57.93 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.495 1.122 . . . . 0.0 111.054 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 87' ' ' LYS . . . . . 0.411 ' C ' ' O ' ' A' ' 86' ' ' GLY . 22.2 mmmt 39.71 57.36 2.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.451 0.736 . . . . 0.0 109.31 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 16.4 m -73.81 140.11 45.6 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 0.0 110.024 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . -97.83 -162.78 31.17 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.532 1.145 . . . . 0.0 111.034 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 56.91 4.4 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.493 1.786 . . . . 0.0 111.042 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 40.2 t -96.56 81.74 3.26 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.129 . . . . 0.0 109.997 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 14.5 t 47.18 78.8 0.07 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.474 1.109 . . . . 0.0 109.97 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.031 0 O-C-N 124.461 1.1 . . . . 0.0 111.019 179.952 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.039 0 N-CA-C 110.985 -0.846 . . . . 0.0 110.985 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 45.6 t -86.04 -58.14 2.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 0.765 . . . . 0.0 109.98 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 20.4 p -164.79 -58.14 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.563 1.165 . . . . 0.0 109.977 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 161.93 137.3 2.17 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.498 1.124 . . . . 0.0 110.984 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 68.1 m 40.56 77.91 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.459 0.74 . . . . 0.0 109.979 179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -126.44 172.09 10.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 109.991 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -55.13 98.91 0.06 OUTLIER Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.493 1.121 . . . . 0.0 111.006 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 5.5 pt20 -50.44 111.99 0.62 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.467 0.745 . . . . 0.0 110.345 179.962 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 64.2 m-20 -163.94 55.38 0.16 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.508 1.13 . . . . 0.0 109.369 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -105.9 -175.51 2.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 110.048 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 19.5 t0 -77.46 -63.97 1.25 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.559 1.162 . . . . 0.0 109.338 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -66.82 -34.11 77.08 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.501 1.126 . . . . 0.0 109.956 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.401 ' O ' ' C ' ' A' ' 14' ' ' ALA . 1.3 m -45.41 -60.03 2.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 110.363 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.401 ' C ' ' O ' ' A' ' 13' ' ' THR . . . -40.39 -39.24 0.94 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 109.295 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . 0.416 ' O ' ' N ' ' A' ' 19' ' ' LEU . . . -65.83 -52.99 45.86 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.453 1.095 . . . . 0.0 109.29 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 29.0 t -49.64 -40.42 15.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 109.326 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.66 -60.18 2.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.465 1.103 . . . . 0.0 109.31 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.458 ' CG2' ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -49.04 -32.1 4.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 109.3 179.947 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.528 HD11 ' CE2' ' A' ' 68' ' ' TYR . 73.5 mt -76.24 -40.4 52.06 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.526 1.141 . . . . 0.0 109.327 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.51 -46.17 87.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.439 1.087 . . . . 0.0 109.299 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 15.1 mmt180 -61.85 -52.57 63.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 0.0 110.278 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . 0.459 ' CB ' ' HB2' ' A' ' 37' ' ' CYS . . . -44.5 -58.75 2.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 0.0 109.321 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 2.8 t -41.74 -54.61 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.482 1.113 . . . . 0.0 109.312 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 0.429 ' O ' ' N ' ' A' ' 27' ' ' ALA . 7.1 mm-40 -50.48 -62.5 1.55 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.504 1.128 . . . . 0.0 110.323 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . 0.462 ' CD2' ' HD3' ' A' ' 30' ' ' ARG . 32.9 mt -46.57 -45.42 18.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 0.0 109.322 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' ASP . . . . . 0.434 ' OD1' ' CD1' ' A' ' 75' ' ' ILE . 0.3 OUTLIER -56.3 -36.85 69.12 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.498 1.124 . . . . 0.0 109.264 -179.982 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.429 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -76.63 -26.12 54.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 0.0 109.253 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 0.409 ' O ' ' CB ' ' A' ' 29' ' ' SER . 4.3 mm-40 -83.39 -1.43 53.4 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.515 1.134 . . . . 0.0 110.273 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' SER . . . . . 0.409 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 2.7 p 78.41 6.92 2.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.537 1.148 . . . . 0.0 109.985 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . 0.462 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 4.3 mtt180 -89.78 54.85 2.98 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 0.0 110.27 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' TYR . . . . . . . . . . . . . 27.8 m-85 -52.93 -32.57 46.35 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.45 1.094 . . . . 0.0 110.955 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -61.64 -17.47 55.48 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 110.3 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 7.7 mt-30 -108.47 -36.56 6.19 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.495 1.122 . . . . 0.0 110.248 -179.97 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . 0.593 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -69.4 -20.74 63.81 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.487 1.117 . . . . 0.0 109.246 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . 0.452 ' HB2' ' CG2' ' A' ' 75' ' ' ILE . 2.8 tm? -69.27 -65.91 0.65 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 109.319 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 36' ' ' VAL . . . . . 0.488 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 2.0 m -49.02 -49.73 15.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 109.293 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 37' ' ' CYS . . . . . 0.488 ' N ' ' CG2' ' A' ' 36' ' ' VAL . 76.9 m -51.5 -59.8 3.85 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 0.0 108.291 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 38' ' ' TYR . . . . . 0.593 ' CD2' ' O ' ' A' ' 34' ' ' ALA . 1.9 m-85 -49.66 -38.36 32.17 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.1 . . . . 0.0 110.965 -179.941 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 5.2 mm-40 -71.72 -42.2 67.62 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.484 1.115 . . . . 0.0 110.315 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 40' ' ' GLU . . . . . 0.458 ' HB2' ' CG2' ' A' ' 18' ' ' VAL . 2.6 mm-40 -55.45 -41.95 73.6 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.145 . . . . 0.0 110.321 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . 0.457 ' CA ' HG13 ' A' ' 18' ' ' VAL . . . -72.19 -49.51 20.86 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.471 1.107 . . . . 0.0 110.98 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 42' ' ' ILE . . . . . 0.486 ' CD1' ' O ' ' A' ' 38' ' ' TYR . 4.8 mt -49.8 -51.97 14.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.482 0.754 . . . . 0.0 109.329 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 2.8 t0 -52.95 -46.56 68.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 109.348 179.937 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 29.3 mtm -62.45 -51.22 68.37 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.517 1.135 . . . . 0.0 110.996 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.461 ' O ' ' N ' ' A' ' 48' ' ' VAL . 10.4 mt -57.06 -51.43 69.31 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.504 1.128 . . . . 0.0 109.342 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 46' ' ' LEU . . . . . 0.413 ' C ' ' O ' ' A' ' 45' ' ' LEU . 6.9 mt -39.26 -60.45 0.9 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.522 1.139 . . . . 0.0 109.285 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 2.9 mt-30 -56.44 -36.71 69.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 1.103 . . . . 0.0 110.322 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 48' ' ' VAL . . . . . 0.461 ' N ' ' O ' ' A' ' 45' ' ' LEU . 48.8 t -65.58 -51.84 58.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.463 1.102 . . . . 0.0 109.281 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.464 ' CD2' ' HG2' ' A' ' 58' ' ' ARG . 0.9 OUTLIER -58.18 -53.32 59.65 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.114 . . . . 0.0 109.247 -179.985 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -41.56 -29.76 0.18 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 109.327 -179.94 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . 0.433 ' N ' ' C ' ' A' ' 49' ' ' LEU . . . -124.58 69.77 0.47 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.498 1.124 . . . . 0.0 110.977 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 52' ' ' THR . . . . . 0.403 ' CG2' ' HG3' ' A' ' 58' ' ' ARG . 4.8 m -121.33 -48.34 2.21 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.467 0.746 . . . . 0.0 110.389 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 53' ' ' LYS . . . . . 0.441 ' O ' ' N ' ' A' ' 55' ' ' SER . 0.0 OUTLIER 74.36 -58.14 0.59 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.419 1.075 . . . . 0.0 109.267 -179.999 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -44.8 94.6 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.475 1.109 . . . . 0.0 110.292 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 55' ' ' SER . . . . . 0.441 ' N ' ' O ' ' A' ' 53' ' ' LYS . 6.7 t -41.6 -41.23 2.12 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 110.027 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 5.5 m -66.11 -66.17 0.58 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 0.0 109.957 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 5.1 mtpp -44.31 -50.63 8.95 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.135 . . . . 0.0 109.268 -179.936 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . 0.464 ' HG2' ' CD2' ' A' ' 49' ' ' LEU . 6.8 mtt180 -48.68 -46.14 39.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.569 1.168 . . . . 0.0 110.284 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -55.93 -49.97 72.01 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.109 . . . . 0.0 108.343 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 90.2 t -63.04 -47.83 90.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 109.281 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 61' ' ' LEU . . . . . 0.429 ' O ' ' N ' ' A' ' 64' ' ' LYS . 28.9 mt -55.17 -63.59 1.11 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.504 1.127 . . . . 0.0 109.308 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 62' ' ' ARG . . . . . 0.417 ' NH1' HD12 ' A' ' 49' ' ' LEU . 3.3 mtp85 -48.8 -30.55 5.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.112 . . . . 0.0 110.324 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -74.48 -31.08 62.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 110.437 179.945 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . 0.579 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 2.7 mttm -78.46 -53.62 7.05 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 109.271 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 5.8 mt -50.1 -66.04 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.308 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 90.8 p -49.44 -48.16 47.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.549 1.156 . . . . 0.0 109.996 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -54.4 -36.49 58.07 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.476 1.11 . . . . 0.0 110.958 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 68' ' ' TYR . . . . . 0.579 ' CD2' ' O ' ' A' ' 64' ' ' LYS . 30.0 m-85 -85.0 -14.05 48.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.463 0.743 . . . . 0.0 110.983 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 12.0 mtp -82.24 -44.31 16.48 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 1.129 . . . . 0.0 111.028 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 12.9 t70 -54.82 -55.09 33.95 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 109.302 179.958 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . 0.413 ' NE ' ' OD2' ' A' ' 26' ' ' ASP . 6.2 tpt180 -53.42 -52.7 58.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 110.302 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -51.49 -58.18 6.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.441 1.088 . . . . 0.0 109.251 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 73' ' ' GLU . . . . . 0.4 ' O ' ' C ' ' A' ' 74' ' ' ASN . 1.9 mt-10 -46.07 -65.53 0.53 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.494 1.121 . . . . 0.0 110.281 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . 0.4 ' C ' ' O ' ' A' ' 73' ' ' GLU . 1.6 m-20 -40.3 -47.36 2.48 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 1.138 . . . . 0.0 109.339 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.469 ' CG2' HD13 ' A' ' 79' ' ' LEU . 53.2 mt -61.06 -62.15 1.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.491 1.12 . . . . 0.0 109.333 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -46.48 -52.42 13.26 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.489 1.118 . . . . 0.0 109.281 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . 0.534 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -54.26 -30.77 51.66 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.113 . . . . 0.0 109.272 -179.982 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 78' ' ' TYR . . . . . 0.572 ' CE1' ' HG3' ' A' ' 82' ' ' GLU . 0.6 OUTLIER -88.41 -21.73 24.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.452 1.095 . . . . 0.0 111.016 179.987 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 79' ' ' LEU . . . . . 0.564 HD21 ' CE2' ' A' ' 78' ' ' TYR . 97.0 mt -83.35 -35.75 24.92 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.552 1.157 . . . . 0.0 109.306 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -64.3 -38.22 90.28 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.533 1.145 . . . . 0.0 109.309 -179.962 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . 0.401 ' CG ' ' N ' ' A' ' 82' ' ' GLU . 14.0 pt20 -79.69 -41.02 27.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.454 1.096 . . . . 0.0 110.29 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . 0.572 ' HG3' ' CE1' ' A' ' 78' ' ' TYR . 3.3 mm-40 -60.38 -35.51 75.88 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 110.309 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 83' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -62.55 -56.96 13.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 109.258 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . 0.405 ' C ' ' N ' ' A' ' 86' ' ' GLY . 0.0 OUTLIER -51.18 -58.14 6.92 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.516 1.135 . . . . 0.0 110.303 -179.973 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 40.9 m-20 -43.71 -27.66 0.34 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.137 . . . . 0.0 109.269 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . 0.405 ' N ' ' C ' ' A' ' 84' ' ' GLU . . . -38.96 -41.63 1.35 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.488 1.117 . . . . 0.0 111.008 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 87' ' ' LYS . . . . . 0.401 ' C ' ' O ' ' A' ' 86' ' ' GLY . 5.7 mttt 39.79 73.66 0.11 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.478 0.752 . . . . 0.0 109.289 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -167.2 88.75 0.31 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 0.0 110.03 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . -57.22 156.07 15.65 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.478 1.111 . . . . 0.0 110.961 -179.954 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 164.22 33.75 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.478 1.778 . . . . 0.0 110.986 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 1.5 m -71.49 -53.12 14.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.542 1.151 . . . . 0.0 109.995 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -67.48 125.1 25.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.468 1.105 . . . . 0.0 109.991 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.033 0 O-C-N 124.515 1.135 . . . . 0.0 110.969 179.999 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.012 0 N-CA-C 111.021 -0.832 . . . . 0.0 111.021 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -90.65 -59.77 2.09 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 0.769 . . . . 0.0 109.964 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 4.5 m -40.4 128.97 2.41 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.546 1.153 . . . . 0.0 109.985 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -109.72 -132.68 6.45 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.539 1.149 . . . . 0.0 110.971 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.6 m -39.91 -62.7 0.68 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.471 0.748 . . . . 0.0 109.994 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 59.68 85.16 0.11 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.13 . . . . 0.0 110.02 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 108.69 76.9 0.96 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.464 1.103 . . . . 0.0 111.024 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 9.2 pt20 -46.21 110.65 0.29 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.459 0.741 . . . . 0.0 110.273 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 31.7 m-20 -167.89 48.1 0.05 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.468 1.105 . . . . 0.0 109.315 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 65.2 p -142.4 96.99 3.04 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.567 1.167 . . . . 0.0 110.009 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -97.32 -66.74 0.88 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.457 1.098 . . . . 0.0 109.315 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -51.27 -25.46 5.73 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.538 1.149 . . . . 0.0 110.031 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.416 ' O ' ' N ' ' A' ' 16' ' ' VAL . 18.4 m -50.62 -56.45 11.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 110.385 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -42.36 -38.75 1.94 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.531 1.144 . . . . 0.0 109.27 -179.954 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . 0.468 ' HB3' ' CB ' ' A' ' 44' ' ' MET . . . -68.03 -48.06 66.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.563 1.164 . . . . 0.0 109.269 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.416 ' N ' ' O ' ' A' ' 13' ' ' THR . 35.3 t -54.47 -40.45 49.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.537 1.148 . . . . 0.0 109.286 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.71 -60.47 2.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 109.31 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.428 HG11 ' N ' ' A' ' 19' ' ' LEU . 0.3 OUTLIER -49.85 -36.25 11.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.514 1.133 . . . . 0.0 109.271 -179.996 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.572 HD11 ' CE2' ' A' ' 68' ' ' TYR . 36.1 mt -70.51 -40.97 73.2 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.47 1.106 . . . . 0.0 109.31 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.16 -51.54 67.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.539 1.149 . . . . 0.0 109.304 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 5.8 mmt85 -57.15 -48.83 77.73 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 110.321 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -45.2 -60.41 2.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.452 1.095 . . . . 0.0 109.301 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 66.2 t -40.47 -55.9 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 0.0 109.3 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 17.5 mt-10 -48.85 -56.55 8.42 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.47 1.106 . . . . 0.0 110.311 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . 0.468 ' CD2' ' HD3' ' A' ' 30' ' ' ARG . 32.1 mt -54.4 -41.15 68.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.46 1.1 . . . . 0.0 109.323 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' ASP . . . . . 0.421 ' N ' ' HB2' ' A' ' 34' ' ' ALA . 0.5 OUTLIER -60.79 -30.5 70.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 0.0 109.298 -179.996 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -86.96 -23.19 25.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 0.0 109.324 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 0.411 ' O ' ' CB ' ' A' ' 29' ' ' SER . 3.0 mm-40 -84.8 -0.95 55.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.461 1.1 . . . . 0.0 110.323 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' SER . . . . . 0.411 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 2.5 p 78.35 1.21 2.66 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.54 1.15 . . . . 0.0 110.027 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . 0.468 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 2.7 mtt180 -84.01 58.25 4.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.115 . . . . 0.0 110.298 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' TYR . . . . . . . . . . . . . 26.3 m-85 -53.58 -43.88 68.89 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 0.0 110.999 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' GLN . . . . . 0.414 ' HA ' ' CD1' ' A' ' 79' ' ' LEU . 0.0 OUTLIER -53.17 -19.86 3.39 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 110.28 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . 0.468 ' HB3' ' CD1' ' A' ' 25' ' ' LEU . 1.5 mt-30 -103.17 -47.63 4.27 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.556 1.16 . . . . 0.0 110.309 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . 0.596 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -56.36 -31.56 63.91 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.124 . . . . 0.0 109.319 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . 0.458 ' CD2' ' O ' ' A' ' 72' ' ' ALA . 3.1 tm? -66.7 -56.78 9.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.132 . . . . 0.0 109.32 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 36' ' ' VAL . . . . . . . . . . . . . 30.3 t -51.05 -54.54 10.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.127 . . . . 0.0 109.292 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 82.1 m -53.34 -55.51 24.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 0.0 108.305 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 38' ' ' TYR . . . . . 0.596 ' CD2' ' O ' ' A' ' 34' ' ' ALA . 1.8 m-85 -48.75 -45.62 40.0 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 110.969 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 34.2 mm-40 -58.4 -48.62 80.05 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.128 . . . . 0.0 110.299 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 40' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -53.36 -48.98 68.09 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.476 1.11 . . . . 0.0 110.291 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . 0.402 ' N ' HG13 ' A' ' 18' ' ' VAL . . . -60.73 -52.59 51.53 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.505 1.128 . . . . 0.0 110.971 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 42' ' ' ILE . . . . . . . . . . . . . 4.8 mt -51.51 -55.2 9.24 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.516 0.774 . . . . 0.0 109.296 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -49.66 -49.69 46.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 0.0 109.255 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 44' ' ' MET . . . . . 0.468 ' CB ' ' HB3' ' A' ' 15' ' ' ALA . 30.3 mtm -59.05 -53.89 53.26 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.516 1.135 . . . . 0.0 111.037 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.465 ' O ' ' N ' ' A' ' 48' ' ' VAL . 11.3 mt -53.5 -52.75 58.59 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.479 1.112 . . . . 0.0 109.302 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 46' ' ' LEU . . . . . 0.406 ' C ' ' O ' ' A' ' 45' ' ' LEU . 6.8 mt -39.59 -60.96 0.88 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.517 1.136 . . . . 0.0 109.271 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 1.9 mt-30 -56.41 -34.97 67.27 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.432 1.083 . . . . 0.0 110.25 -179.927 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 48' ' ' VAL . . . . . 0.465 ' N ' ' O ' ' A' ' 45' ' ' LEU . 39.9 t -67.87 -64.19 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.441 1.088 . . . . 0.0 109.289 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.452 ' CD2' ' HA ' ' A' ' 58' ' ' ARG . 0.8 OUTLIER -46.47 -54.37 9.37 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.117 . . . . 0.0 109.293 179.959 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.409 ' C ' ' O ' ' A' ' 49' ' ' LEU . 0.3 OUTLIER -38.73 -44.75 1.04 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.511 1.132 . . . . 0.0 109.322 179.969 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -112.66 55.73 0.5 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.474 1.109 . . . . 0.0 110.968 -179.958 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 3.7 m -113.02 86.69 2.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 0.761 . . . . 0.0 110.385 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -47.26 -44.1 22.69 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.137 . . . . 0.0 109.279 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 54' ' ' GLU . . . . . 0.438 ' CB ' ' HB2' ' A' ' 57' ' ' LYS . 5.0 mp0 -52.08 95.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 0.0 110.289 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 55' ' ' SER . . . . . . . . . . . . . 78.3 p -49.66 -38.52 32.85 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.125 . . . . 0.0 110.035 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 6.2 m -68.04 -56.92 7.15 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.466 1.104 . . . . 0.0 110.004 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 57' ' ' LYS . . . . . 0.438 ' HB2' ' CB ' ' A' ' 54' ' ' GLU . 5.8 mttp -39.91 -56.11 1.87 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.257 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . 0.452 ' HA ' ' CD2' ' A' ' 49' ' ' LEU . 4.8 mtp85 -37.91 -48.47 1.15 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.127 . . . . 0.0 110.33 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 1.8 t -53.13 -55.57 23.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.439 1.087 . . . . 0.0 108.299 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . 0.406 ' N ' ' O ' ' A' ' 57' ' ' LYS . 69.2 t -61.99 -56.33 18.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.115 . . . . 0.0 109.305 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 61' ' ' LEU . . . . . 0.441 ' O ' ' N ' ' A' ' 64' ' ' LYS . 15.0 mt -45.64 -65.77 0.5 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.474 1.109 . . . . 0.0 109.276 -179.95 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 78.1 mtt180 -47.49 -32.06 4.86 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.472 1.107 . . . . 0.0 110.267 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -76.77 -31.49 57.07 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.507 1.129 . . . . 0.0 110.374 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . 0.504 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 2.2 mtmp? -78.23 -55.39 5.3 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.488 1.118 . . . . 0.0 109.29 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.9 mt -45.86 -66.9 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.477 1.11 . . . . 0.0 109.313 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 2.5 t -50.81 -44.58 59.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 110.009 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -54.18 -36.61 57.28 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.555 1.16 . . . . 0.0 111.063 179.955 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 68' ' ' TYR . . . . . 0.572 ' CE2' HD11 ' A' ' 19' ' ' LEU . 51.2 m-85 -87.37 -9.7 54.08 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.49 0.759 . . . . 0.0 111.003 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 9.5 mtp -86.95 -46.64 9.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.145 . . . . 0.0 111.033 179.956 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 51.0 t0 -57.97 -45.7 86.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 109.276 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 6.6 tpt180 -64.64 -50.91 65.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.466 1.104 . . . . 0.0 110.294 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 72' ' ' ALA . . . . . 0.458 ' O ' ' CD2' ' A' ' 35' ' ' LEU . . . -56.72 -53.23 60.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.496 1.122 . . . . 0.0 109.249 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 73' ' ' GLU . . . . . . . . . . . . . 4.0 mt-10 -47.99 -67.95 0.23 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.138 . . . . 0.0 110.263 -179.945 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -39.52 -43.76 1.32 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.497 1.123 . . . . 0.0 109.282 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.461 ' O ' ' N ' ' A' ' 79' ' ' LEU . 34.0 mt -65.0 -57.55 10.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 109.291 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . 0.452 ' HG3' ' CD1' ' A' ' 35' ' ' LEU . 0.3 OUTLIER -49.33 -51.34 35.06 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 109.329 179.981 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . 0.447 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -55.2 -27.48 46.28 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.45 1.094 . . . . 0.0 109.258 -179.974 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 78' ' ' TYR . . . . . 0.569 ' CE1' ' HG3' ' A' ' 82' ' ' GLU . 0.4 OUTLIER -91.36 -23.1 20.18 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 110.978 -179.967 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 79' ' ' LEU . . . . . 0.546 HD22 ' CE2' ' A' ' 78' ' ' TYR . 94.4 mt -81.91 -36.89 27.59 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.281 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 19.2 t0 -64.71 -37.97 89.41 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.518 1.136 . . . . 0.0 109.284 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . 0.415 ' NE2' ' HA ' ' A' ' 78' ' ' TYR . 22.2 pt20 -78.26 -42.85 29.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 110.322 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . 0.569 ' HG3' ' CE1' ' A' ' 78' ' ' TYR . 4.2 mm-40 -57.49 -34.71 69.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.143 . . . . 0.0 110.317 179.956 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 83' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.71 -59.84 4.57 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.477 1.111 . . . . 0.0 109.283 -179.946 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 57.2 mt-10 -54.37 -55.01 32.89 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.495 1.122 . . . . 0.0 110.29 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 37.8 m-20 -51.97 -21.85 3.43 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 109.323 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -41.85 -28.25 0.43 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.482 1.114 . . . . 0.0 110.977 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 87' ' ' LYS . . . . . . . . . . . . . 10.6 ptmt -42.59 -52.56 4.76 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.518 0.776 . . . . 0.0 109.286 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER 64.61 177.51 0.19 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 110.031 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . -97.06 -148.41 24.09 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.539 1.149 . . . . 0.0 110.962 -179.954 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 61.62 5.66 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.473 1.775 . . . . 0.0 111.012 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 36.7 m 57.28 89.03 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 0.0 110.026 -179.933 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 50.6 p -159.43 -57.17 0.06 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.11 . . . . 0.0 110.0 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.997 0 O-C-N 124.531 1.144 . . . . 0.0 111.009 179.997 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.996 0 N-CA-C 111.016 -0.834 . . . . 0.0 111.016 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 78.0 p -89.57 111.24 22.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 0.756 . . . . 0.0 109.998 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 27.0 t -171.34 123.17 0.56 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.14 . . . . 0.0 110.008 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -116.27 -95.95 1.95 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.49 1.119 . . . . 0.0 110.931 -179.927 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 66.51 121.46 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.547 0.793 . . . . 0.0 110.016 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 2.7 m -178.88 155.79 0.79 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.591 1.182 . . . . 0.0 110.036 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 160.63 173.03 28.7 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.497 1.123 . . . . 0.0 111.001 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 10.5 mt-30 -94.91 121.84 36.94 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.46 0.741 . . . . 0.0 110.295 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -149.56 175.64 11.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.466 1.104 . . . . 0.0 109.313 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 1.1 p -43.74 119.89 1.84 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.473 1.108 . . . . 0.0 110.012 179.95 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -104.68 -80.53 0.54 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 0.0 109.273 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -43.43 -31.64 0.72 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.486 1.116 . . . . 0.0 109.948 -179.95 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 3.2 m -44.67 -54.69 5.94 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.527 1.142 . . . . 0.0 110.407 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -42.84 -40.99 3.1 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.143 . . . . 0.0 109.325 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . 0.421 ' O ' ' N ' ' A' ' 19' ' ' LEU . . . -63.89 -52.77 58.4 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 109.314 179.936 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 27.9 t -48.82 -40.17 11.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.138 . . . . 0.0 109.276 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.93 -60.55 2.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.131 . . . . 0.0 109.294 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.452 ' CG2' ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -50.01 -30.22 6.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.553 1.158 . . . . 0.0 109.334 -179.979 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.56 HD12 ' CE2' ' A' ' 68' ' ' TYR . 72.7 mt -76.97 -40.39 47.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.547 1.155 . . . . 0.0 109.335 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.88 -47.31 85.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.543 1.152 . . . . 0.0 109.297 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . 0.405 ' NH2' HD13 ' A' ' 25' ' ' LEU . 0.1 OUTLIER -61.05 -53.94 51.0 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.46 1.1 . . . . 0.0 110.278 -179.972 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . 0.426 ' CB ' ' HB2' ' A' ' 37' ' ' CYS . . . -42.27 -59.03 1.95 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.123 . . . . 0.0 109.283 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 3.0 t -41.93 -54.29 0.67 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.532 1.145 . . . . 0.0 109.283 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 0.444 ' O ' ' N ' ' A' ' 27' ' ' ALA . 79.7 mm-40 -51.71 -62.39 1.66 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.126 . . . . 0.0 110.292 -179.95 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . 0.464 ' CD2' ' HD3' ' A' ' 30' ' ' ARG . 43.0 mt -45.8 -45.17 14.64 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.503 1.127 . . . . 0.0 109.3 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -57.05 -37.63 72.08 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.484 1.115 . . . . 0.0 109.301 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.444 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -76.9 -25.21 52.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.142 . . . . 0.0 109.308 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 0.42 ' O ' ' CB ' ' A' ' 29' ' ' SER . 2.7 mm-40 -84.26 -0.72 53.43 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.526 1.141 . . . . 0.0 110.303 179.95 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' SER . . . . . 0.42 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 3.0 p 79.16 3.16 2.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.539 1.15 . . . . 0.0 110.023 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . 0.464 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 0.5 OUTLIER -87.43 61.28 6.52 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 110.276 -179.969 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' TYR . . . . . . . . . . . . . 29.1 m-85 -58.71 -36.83 74.89 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.122 . . . . 0.0 111.031 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -57.88 -19.66 31.11 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 110.328 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . 0.409 ' O ' ' SG ' ' A' ' 37' ' ' CYS . 13.6 mt-30 -105.22 -37.62 6.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.546 1.154 . . . . 0.0 110.261 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . 0.608 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -68.39 -20.24 64.67 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.141 . . . . 0.0 109.307 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . 0.413 ' HB2' ' CG2' ' A' ' 75' ' ' ILE . 2.2 tm? -69.31 -66.2 0.61 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.119 . . . . 0.0 109.318 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 36' ' ' VAL . . . . . 0.478 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 2.0 m -48.88 -49.28 15.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 109.339 179.948 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 37' ' ' CYS . . . . . 0.478 ' N ' ' CG2' ' A' ' 36' ' ' VAL . 75.5 m -52.26 -60.02 3.71 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.514 1.134 . . . . 0.0 108.291 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 38' ' ' TYR . . . . . 0.608 ' CD2' ' O ' ' A' ' 34' ' ' ALA . 1.9 m-85 -49.21 -39.01 28.18 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 0.0 111.027 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 3.5 mm-40 -73.03 -38.84 66.39 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.561 1.163 . . . . 0.0 110.263 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 40' ' ' GLU . . . . . 0.452 ' HB2' ' CG2' ' A' ' 18' ' ' VAL . 2.5 mm-40 -56.66 -42.77 79.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.14 . . . . 0.0 110.337 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -72.96 -43.26 41.66 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.496 1.122 . . . . 0.0 111.022 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 42' ' ' ILE . . . . . 0.494 ' CD1' ' O ' ' A' ' 38' ' ' TYR . 4.6 mt -56.23 -54.19 30.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.5 0.765 . . . . 0.0 109.3 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 8.5 t0 -54.61 -39.55 68.0 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.538 1.149 . . . . 0.0 109.321 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 33.9 mtm -69.82 -45.61 67.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.45 1.093 . . . . 0.0 110.964 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.47 HD13 ' CD1' ' A' ' 19' ' ' LEU . 5.0 mt -63.24 -49.09 75.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.452 1.095 . . . . 0.0 109.292 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 46' ' ' LEU . . . . . 0.413 ' C ' ' O ' ' A' ' 45' ' ' LEU . 6.7 mt -39.51 -57.58 1.43 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.478 1.111 . . . . 0.0 109.295 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 4.9 mt-30 -58.35 -38.25 76.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 110.343 179.944 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 48' ' ' VAL . . . . . 0.458 ' N ' ' O ' ' A' ' 45' ' ' LEU . 60.4 t -63.21 -50.11 80.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 0.0 109.333 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.468 ' CD2' ' HG2' ' A' ' 58' ' ' ARG . 0.0 OUTLIER -56.47 -44.16 80.31 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 109.276 179.997 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -50.19 -26.93 5.12 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.552 1.158 . . . . 0.0 109.32 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -125.69 69.3 0.5 Allowed Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.496 1.123 . . . . 0.0 111.003 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 52' ' ' THR . . . . . 0.481 ' OG1' ' CD1' ' A' ' 61' ' ' LEU . 9.0 m -121.25 -47.52 2.25 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.527 0.781 . . . . 0.0 110.413 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 53' ' ' LYS . . . . . 0.412 ' HB2' ' O ' ' A' ' 52' ' ' THR . 11.4 mmtt 68.94 -60.88 0.44 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.127 . . . . 0.0 109.322 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 54' ' ' GLU . . . . . 0.474 ' N ' ' O ' ' A' ' 52' ' ' THR . 0.0 OUTLIER -43.93 98.51 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 110.296 -179.997 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 55' ' ' SER . . . . . . . . . . . . . 56.2 p -39.85 -45.95 1.89 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.505 1.128 . . . . 0.0 110.036 -179.965 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 18.7 p -62.17 -60.89 2.94 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.465 1.103 . . . . 0.0 109.977 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 16.8 mttp -43.1 -57.48 2.89 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.518 1.136 . . . . 0.0 109.259 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . 0.47 ' HG3' ' CG2' ' A' ' 52' ' ' THR . 5.1 mtt-85 -45.89 -45.03 14.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.458 1.099 . . . . 0.0 110.315 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -57.05 -51.71 68.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 0.0 108.354 179.943 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 95.0 t -59.69 -53.92 41.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.12 . . . . 0.0 109.314 179.956 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 61' ' ' LEU . . . . . 0.481 ' CD1' ' OG1' ' A' ' 52' ' ' THR . 57.6 mt -51.61 -61.56 2.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.358 179.953 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 4.8 mtt180 -47.72 -31.1 4.39 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 110.295 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -77.09 -31.73 56.17 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 110.406 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . 0.594 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 4.2 mttm -78.0 -58.0 3.49 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 109.323 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 5.5 mt -46.77 -65.31 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.109 . . . . 0.0 109.255 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 11.8 t -52.54 -47.63 66.62 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 0.0 110.01 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -55.8 -20.98 27.99 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.463 1.102 . . . . 0.0 111.023 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 68' ' ' TYR . . . . . 0.594 ' CD2' ' O ' ' A' ' 64' ' ' LYS . 26.2 m-85 -102.48 -9.56 20.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 0.758 . . . . 0.0 111.004 179.97 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 20.7 mtp -87.0 -39.44 15.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 110.957 -179.949 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 11.3 t0 -59.72 -51.31 70.34 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.547 1.154 . . . . 0.0 109.266 -179.961 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 11.9 tpt180 -58.37 -48.08 81.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 0.0 110.33 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -54.36 -51.68 64.03 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 0.0 109.327 179.927 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 73' ' ' GLU . . . . . 0.409 ' O ' ' C ' ' A' ' 74' ' ' ASN . 1.9 mt-10 -52.64 -65.95 0.47 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.114 . . . . 0.0 110.335 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . 0.409 ' C ' ' O ' ' A' ' 73' ' ' GLU . 1.7 m-20 -39.52 -45.61 1.6 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 0.0 109.302 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.48 ' O ' ' N ' ' A' ' 79' ' ' LEU . 53.1 mt -63.09 -63.44 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 109.301 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -45.36 -53.04 9.11 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.505 1.128 . . . . 0.0 109.27 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . 0.514 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -53.1 -33.47 52.35 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.532 1.145 . . . . 0.0 109.286 -179.964 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 78' ' ' TYR . . . . . 0.567 ' CE1' ' HG3' ' A' ' 82' ' ' GLU . 0.6 OUTLIER -85.45 -24.17 27.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 111.023 179.987 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 79' ' ' LEU . . . . . 0.546 HD22 ' CE2' ' A' ' 78' ' ' TYR . 99.2 mt -80.36 -30.56 37.94 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.579 1.174 . . . . 0.0 109.276 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 10.5 m-20 -68.6 -42.92 77.51 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.104 . . . . 0.0 109.301 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 13.0 pt20 -74.6 -40.52 61.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 110.301 -179.964 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . 0.567 ' HG3' ' CE1' ' A' ' 78' ' ' TYR . 3.5 mm-40 -59.14 -33.19 70.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 110.273 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 83' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -57.24 -63.96 1.05 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.138 . . . . 0.0 109.329 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . 0.401 ' C ' ' N ' ' A' ' 86' ' ' GLY . 19.1 mt-10 -49.5 -55.62 12.68 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.13 . . . . 0.0 110.294 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 48.6 m-20 -45.89 -26.14 0.64 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.338 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . 0.446 ' O ' ' N ' ' A' ' 88' ' ' SER . . . -41.33 -40.3 2.59 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.477 1.11 . . . . 0.0 110.975 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 87' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 86' ' ' GLY . 15.9 mttt 39.85 -98.5 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.524 0.779 . . . . 0.0 109.261 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 88' ' ' SER . . . . . 0.446 ' N ' ' O ' ' A' ' 86' ' ' GLY . 26.1 m 51.2 89.65 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 110.001 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . -70.55 113.28 4.75 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.475 1.11 . . . . 0.0 111.016 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 151.61 39.71 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.515 1.797 . . . . 0.0 110.997 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -104.22 95.7 6.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.464 1.102 . . . . 0.0 109.955 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 82.9 p -86.31 135.55 33.49 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.121 . . . . 0.0 110.008 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.972 0 O-C-N 124.501 1.126 . . . . 0.0 111.019 -179.941 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.935 0 N-CA-C 111.015 -0.834 . . . . 0.0 111.015 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -118.68 84.83 2.25 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.451 0.736 . . . . 0.0 110.006 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -117.29 164.98 14.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 109.977 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -83.92 163.03 39.61 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.54 1.15 . . . . 0.0 110.975 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 89.7 p -166.25 164.29 17.73 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.547 0.792 . . . . 0.0 109.991 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 2.3 m -116.61 81.81 1.69 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 0.0 109.969 -179.956 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 138.81 143.2 4.41 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.527 1.142 . . . . 0.0 111.003 180.0 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -55.31 107.12 0.29 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 0.779 . . . . 0.0 110.311 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -156.22 155.61 32.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 179.961 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -178.23 -177.06 0.56 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 110.014 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 2.8 t0 -72.67 -66.23 0.69 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 0.0 109.318 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -55.87 -25.28 41.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 109.964 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.41 ' O ' ' N ' ' A' ' 16' ' ' VAL . 1.1 m -52.37 -62.85 1.38 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.464 1.102 . . . . 0.0 110.397 -179.944 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -40.65 -37.21 0.7 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.291 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . 0.417 ' O ' ' N ' ' A' ' 19' ' ' LEU . . . -67.78 -52.85 32.44 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 109.318 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.41 ' N ' ' O ' ' A' ' 13' ' ' THR . 33.5 t -48.8 -39.98 11.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.564 1.165 . . . . 0.0 109.255 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -73.39 -59.68 2.6 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.55 1.156 . . . . 0.0 109.282 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.416 HG13 ' N ' ' A' ' 19' ' ' LEU . 0.3 OUTLIER -49.74 -30.05 5.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.33 -179.992 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.501 HD12 ' CE2' ' A' ' 68' ' ' TYR . 85.9 mt -78.68 -40.69 33.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 109.305 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.36 -45.71 93.25 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.119 . . . . 0.0 109.338 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.36 -53.74 43.97 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.132 . . . . 0.0 110.288 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -40.82 -59.0 1.52 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.504 1.128 . . . . 0.0 109.283 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 54.1 t -41.6 -51.11 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.554 1.159 . . . . 0.0 109.313 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 0.444 ' O ' ' N ' ' A' ' 27' ' ' ALA . 15.6 mt-10 -53.0 -62.12 1.86 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.522 1.139 . . . . 0.0 110.285 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . 0.461 ' CD2' ' HD3' ' A' ' 30' ' ' ARG . 41.5 mt -48.06 -42.56 28.95 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.525 1.14 . . . . 0.0 109.326 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' ASP . . . . . 0.406 ' N ' ' HB2' ' A' ' 34' ' ' ALA . 0.4 OUTLIER -59.67 -33.27 71.34 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.526 1.141 . . . . 0.0 109.32 179.99 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.444 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -83.52 -23.09 32.24 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.134 . . . . 0.0 109.28 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 0.421 ' O ' ' CB ' ' A' ' 29' ' ' SER . 2.4 mm-40 -84.66 -1.25 55.84 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.574 1.171 . . . . 0.0 110.301 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' SER . . . . . 0.421 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 3.2 p 79.07 3.83 2.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.438 1.086 . . . . 0.0 110.006 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . 0.461 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 2.5 mtt180 -88.09 54.35 3.05 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.448 1.093 . . . . 0.0 110.222 -179.955 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' TYR . . . . . . . . . . . . . 29.2 m-85 -51.36 -36.54 43.62 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.556 1.16 . . . . 0.0 111.02 179.944 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' GLN . . . . . 0.45 ' HA ' ' CD1' ' A' ' 79' ' ' LEU . 0.0 OUTLIER -60.07 -17.64 40.96 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.55 1.156 . . . . 0.0 110.328 179.986 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 9.5 mt-30 -105.86 -37.66 6.61 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.447 1.092 . . . . 0.0 110.327 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . 0.57 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -69.36 -18.03 63.75 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.467 1.105 . . . . 0.0 109.273 -179.967 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . 0.463 ' HB2' ' CG2' ' A' ' 75' ' ' ILE . 2.9 tm? -71.02 -64.12 0.97 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.28 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 36' ' ' VAL . . . . . 0.491 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 1.6 m -50.07 -49.81 21.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.272 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 37' ' ' CYS . . . . . 0.491 ' N ' ' CG2' ' A' ' 36' ' ' VAL . 81.2 m -52.65 -57.23 10.71 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.118 . . . . 0.0 108.303 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 38' ' ' TYR . . . . . 0.57 ' CD2' ' O ' ' A' ' 34' ' ' ALA . 1.0 OUTLIER -49.93 -43.06 49.64 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.097 . . . . 0.0 110.98 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 3.7 mm-40 -69.7 -39.83 76.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 110.321 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 40' ' ' GLU . . . . . 0.41 ' HB2' ' CG2' ' A' ' 18' ' ' VAL . 3.3 mm-40 -54.98 -42.06 71.98 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 1.143 . . . . 0.0 110.312 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -72.43 -45.88 35.59 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.549 1.155 . . . . 0.0 110.981 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 42' ' ' ILE . . . . . . . . . . . . . 6.3 mt -52.48 -56.34 7.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.456 0.739 . . . . 0.0 109.344 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -51.16 -42.35 60.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.521 1.138 . . . . 0.0 109.292 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 30.8 mtm -66.89 -48.49 68.55 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.111 . . . . 0.0 111.017 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.466 ' CD1' HD13 ' A' ' 19' ' ' LEU . 6.8 mt -59.94 -52.04 67.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 109.291 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 46' ' ' LEU . . . . . 0.414 ' C ' ' O ' ' A' ' 45' ' ' LEU . 6.8 mt -39.37 -57.26 1.43 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.145 . . . . 0.0 109.317 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 1.8 mt-30 -59.23 -38.54 80.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.127 . . . . 0.0 110.277 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 48' ' ' VAL . . . . . 0.448 ' N ' ' O ' ' A' ' 45' ' ' LEU . 91.5 t -62.4 -50.79 78.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.323 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.419 HD11 ' CG ' ' A' ' 62' ' ' ARG . 0.1 OUTLIER -56.23 -41.85 76.36 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.133 . . . . 0.0 109.309 179.989 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 2.5 mmmt -53.34 -35.92 60.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.454 1.096 . . . . 0.0 109.282 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -106.32 45.33 1.32 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.464 1.103 . . . . 0.0 110.996 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 17.9 m -133.47 100.71 4.9 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.485 0.756 . . . . 0.0 110.472 179.936 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 53' ' ' LYS . . . . . 0.402 ' O ' ' N ' ' A' ' 55' ' ' SER . 0.1 OUTLIER -77.73 -40.52 40.84 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 109.301 -179.967 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -39.73 98.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.1 . . . . 0.0 110.33 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 55' ' ' SER . . . . . 0.402 ' N ' ' O ' ' A' ' 53' ' ' LYS . 99.6 p -42.69 -42.83 3.63 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.454 1.096 . . . . 0.0 109.944 -179.959 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 16.5 m -63.51 -61.02 2.61 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.53 1.144 . . . . 0.0 109.993 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 6.8 mttt -41.11 -59.13 1.57 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.147 . . . . 0.0 109.272 -179.958 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -42.12 -45.57 4.04 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 0.0 110.307 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -58.14 -55.97 28.04 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.558 1.161 . . . . 0.0 108.295 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 97.4 t -54.93 -52.53 42.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.314 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 61' ' ' LEU . . . . . 0.439 ' O ' ' N ' ' A' ' 64' ' ' LYS . 34.6 mt -52.93 -64.25 0.88 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.504 1.127 . . . . 0.0 109.321 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 62' ' ' ARG . . . . . 0.419 ' CG ' HD11 ' A' ' 49' ' ' LEU . 9.9 mtp180 -46.94 -32.38 3.81 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 110.311 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -77.54 -32.6 54.04 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 110.435 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . 0.587 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 5.0 mtmt -77.93 -58.62 3.16 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.548 1.155 . . . . 0.0 109.301 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.7 mt -45.57 -64.59 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.457 1.098 . . . . 0.0 109.26 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 46.2 t -51.06 -52.66 41.18 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 109.986 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -50.7 -32.96 25.98 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.502 1.126 . . . . 0.0 111.003 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 68' ' ' TYR . . . . . 0.587 ' CD2' ' O ' ' A' ' 64' ' ' LYS . 36.9 m-85 -89.84 -18.44 26.21 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 0.762 . . . . 0.0 110.977 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 6.4 mtp -76.65 -38.4 54.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.455 1.097 . . . . 0.0 111.029 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 12.7 t70 -63.74 -55.31 24.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 109.308 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 2.6 tpt180 -53.17 -37.77 62.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.464 1.103 . . . . 0.0 110.288 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -67.41 -59.65 3.22 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.128 . . . . 0.0 109.298 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 73' ' ' GLU . . . . . 0.415 ' O ' ' C ' ' A' ' 74' ' ' ASN . 3.5 mt-10 -42.4 -68.18 0.21 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.462 1.101 . . . . 0.0 110.276 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . 0.415 ' C ' ' O ' ' A' ' 73' ' ' GLU . 0.4 OUTLIER -38.53 -51.65 1.6 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 109.303 -179.974 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.463 ' CG2' ' HB2' ' A' ' 35' ' ' LEU . 51.4 mt -56.69 -65.0 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 0.0 109.307 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.96 -55.34 3.17 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.119 . . . . 0.0 109.34 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . 0.425 ' N ' ' HE2' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -51.56 -45.24 62.99 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.53 1.144 . . . . 0.0 109.322 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 78' ' ' TYR . . . . . 0.574 ' CE2' HD23 ' A' ' 79' ' ' LEU . 1.5 t80 -69.54 -30.18 67.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 111.028 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 79' ' ' LEU . . . . . 0.574 HD23 ' CE2' ' A' ' 78' ' ' TYR . 83.9 mt -75.4 -22.53 57.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.277 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 1.4 t70 -72.08 -29.17 63.85 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.521 1.138 . . . . 0.0 109.289 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . 0.401 ' NE2' ' HA ' ' A' ' 78' ' ' TYR . 6.0 mt-30 -85.69 -38.72 18.0 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.465 1.103 . . . . 0.0 110.317 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . 0.571 ' HG3' ' CE1' ' A' ' 78' ' ' TYR . 2.5 mm-40 -70.41 -28.48 65.1 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.489 1.118 . . . . 0.0 110.284 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 83' ' ' LYS . . . . . . . . . . . . . 3.7 mttp -57.82 -35.57 71.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.455 1.097 . . . . 0.0 109.325 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 18.1 mt-10 -71.0 -19.7 62.49 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 110.309 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 7.7 m-20 -88.21 42.77 1.08 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.498 1.124 . . . . 0.0 109.276 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 43.9 49.6 7.59 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.529 1.143 . . . . 0.0 110.998 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 87' ' ' LYS . . . . . . . . . . . . . 14.8 mttt -122.69 121.19 35.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 0.749 . . . . 0.0 109.269 -179.968 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -150.05 -53.23 0.15 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.128 . . . . 0.0 109.97 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . -143.46 157.48 26.99 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.45 1.094 . . . . 0.0 110.984 -179.949 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.96 -44.39 0.34 Allowed 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.527 1.804 . . . . 0.0 111.033 179.95 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -58.51 -58.52 8.18 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 109.988 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -165.96 151.44 8.78 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.425 1.078 . . . . 0.0 110.033 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.978 0 O-C-N 124.527 1.142 . . . . 0.0 111.041 -179.974 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.996 0 N-CA-C 110.983 -0.847 . . . . 0.0 110.983 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.5 t -42.25 -58.14 2.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 0.764 . . . . 0.0 109.989 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 34.0 t -107.79 173.39 6.34 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.124 . . . . 0.0 110.007 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 143.55 46.76 0.04 OUTLIER Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.515 1.134 . . . . 0.0 111.017 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -100.14 164.87 11.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 0.747 . . . . 0.0 109.971 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 80.1 p -175.3 149.88 1.09 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.116 . . . . 0.0 110.018 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.407 ' O ' ' C ' ' A' ' 8' ' ' GLN . . . 129.92 -106.47 0.73 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.519 1.137 . . . . 0.0 111.045 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . 0.407 ' C ' ' O ' ' A' ' 7' ' ' GLY . 15.5 pt20 38.2 52.65 1.64 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.537 0.786 . . . . 0.0 110.3 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 1.2 t0 177.22 -38.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.452 1.095 . . . . 0.0 109.332 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 43.8 m -95.68 87.08 4.58 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.489 1.118 . . . . 0.0 109.998 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -96.92 -63.17 1.16 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.513 1.133 . . . . 0.0 109.338 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -53.58 -34.69 59.23 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.139 . . . . 0.0 110.003 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.439 ' O ' ' N ' ' A' ' 16' ' ' VAL . 7.7 m -42.26 -58.62 2.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.146 . . . . 0.0 110.393 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.405 ' C ' ' O ' ' A' ' 13' ' ' THR . . . -40.12 -40.68 1.13 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.488 1.118 . . . . 0.0 109.295 -179.961 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . 0.405 ' O ' ' N ' ' A' ' 19' ' ' LEU . . . -68.33 -49.16 62.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.483 1.115 . . . . 0.0 109.353 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.439 ' N ' ' O ' ' A' ' 13' ' ' THR . 29.3 t -53.22 -40.22 37.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 0.0 109.301 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.28 -60.6 2.15 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 1.131 . . . . 0.0 109.273 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.412 HG11 ' N ' ' A' ' 19' ' ' LEU . 0.3 OUTLIER -49.72 -35.74 10.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 109.316 -179.995 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.519 HD13 ' CE2' ' A' ' 68' ' ' TYR . 42.2 mt -70.94 -41.5 71.04 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.119 . . . . 0.0 109.263 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.21 -49.07 78.65 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 109.328 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 12.9 mmt180 -59.19 -54.22 49.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 110.302 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . 0.406 ' O ' ' C ' ' A' ' 23' ' ' VAL . . . -41.99 -61.03 1.23 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.299 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . 0.406 ' C ' ' O ' ' A' ' 22' ' ' ALA . 3.1 t -39.53 -56.39 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.102 . . . . 0.0 109.315 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 72.7 mm-40 -49.93 -59.91 3.42 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.456 1.098 . . . . 0.0 110.277 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . 0.495 ' CD2' ' HD3' ' A' ' 30' ' ' ARG . 32.6 mt -48.41 -44.0 34.57 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 109.298 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -58.47 -35.68 72.55 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.548 1.155 . . . . 0.0 109.319 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -80.46 -25.67 38.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 109.315 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.9 mm-40 -85.14 3.44 39.03 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 110.339 179.941 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 1.6 p 74.25 2.97 4.27 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.144 . . . . 0.0 110.019 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . 0.495 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 41.2 mtt85 -85.42 58.01 4.79 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 0.0 110.289 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' TYR . . . . . . . . . . . . . 26.3 m-85 -56.1 -40.85 74.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 111.006 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -54.94 -18.99 5.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.453 1.096 . . . . 0.0 110.243 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . 0.401 ' O ' ' SG ' ' A' ' 37' ' ' CYS . 6.3 mt-30 -105.24 -37.95 6.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.575 1.172 . . . . 0.0 110.315 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . 0.601 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -68.07 -22.68 64.91 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.114 . . . . 0.0 109.294 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . 0.446 ' HB2' ' CG2' ' A' ' 75' ' ' ILE . 2.5 tm? -66.16 -65.06 0.73 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.534 1.146 . . . . 0.0 109.309 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 36' ' ' VAL . . . . . 0.481 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 1.9 m -51.96 -49.43 37.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.461 1.101 . . . . 0.0 109.282 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 37' ' ' CYS . . . . . 0.481 ' N ' ' CG2' ' A' ' 36' ' ' VAL . 75.2 m -51.11 -57.54 8.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 1.14 . . . . 0.0 108.312 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 38' ' ' TYR . . . . . 0.601 ' CD2' ' O ' ' A' ' 34' ' ' ALA . 2.6 m-85 -53.12 -39.05 63.16 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.547 1.154 . . . . 0.0 111.044 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 4.7 mm-40 -69.24 -43.87 73.14 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 110.322 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 40' ' ' GLU . . . . . 0.423 ' CG ' ' O ' ' A' ' 36' ' ' VAL . 1.2 mt-10 -54.99 -43.86 73.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 0.0 110.341 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -67.96 -53.33 23.5 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.544 1.152 . . . . 0.0 111.029 179.951 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 42' ' ' ILE . . . . . 0.488 ' CD1' ' O ' ' A' ' 38' ' ' TYR . 6.0 mt -48.92 -56.34 2.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.535 0.785 . . . . 0.0 109.345 179.954 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -49.87 -46.9 51.99 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.551 1.157 . . . . 0.0 109.332 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 31.8 mtm -62.39 -53.4 55.58 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.539 1.15 . . . . 0.0 110.971 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.453 ' CD1' HD11 ' A' ' 19' ' ' LEU . 7.7 mt -54.53 -51.87 63.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.311 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 46' ' ' LEU . . . . . 0.403 ' C ' ' O ' ' A' ' 45' ' ' LEU . 7.1 mt -39.76 -58.4 1.35 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 109.29 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 4.4 mt-30 -58.57 -36.97 74.8 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.474 1.109 . . . . 0.0 110.293 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 48' ' ' VAL . . . . . 0.452 ' N ' ' O ' ' A' ' 45' ' ' LEU . 67.3 t -64.71 -53.53 41.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.52 1.138 . . . . 0.0 109.334 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.472 ' CD2' ' HG2' ' A' ' 58' ' ' ARG . 0.0 OUTLIER -49.86 -48.1 51.36 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 109.289 -179.995 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -48.52 -36.1 14.59 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.425 1.078 . . . . 0.0 109.321 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -85.75 -43.66 6.36 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.511 1.132 . . . . 0.0 110.998 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 60.8 m -47.6 106.09 0.08 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.543 0.79 . . . . 0.0 110.42 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 1.5 tptt -85.87 -25.58 26.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.438 1.086 . . . . 0.0 109.294 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -47.44 115.09 1.01 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.495 1.122 . . . . 0.0 110.301 -179.938 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 55' ' ' SER . . . . . . . . . . . . . 76.0 p -59.7 -24.88 64.33 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.124 . . . . 0.0 110.011 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 56' ' ' SER . . . . . 0.409 ' O ' ' C ' ' A' ' 57' ' ' LYS . 30.1 p -86.15 -64.36 1.16 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 109.982 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 57' ' ' LYS . . . . . 0.409 ' C ' ' O ' ' A' ' 56' ' ' SER . 5.0 mtmm -39.74 -56.27 1.76 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.452 1.095 . . . . 0.0 109.26 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . 0.472 ' HG2' ' CD2' ' A' ' 49' ' ' LEU . 0.0 OUTLIER -40.73 -47.13 2.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.476 1.11 . . . . 0.0 110.307 -179.992 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.4 OUTLIER -58.11 -53.38 58.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.441 1.088 . . . . 0.0 108.298 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 87.7 t -57.95 -52.11 62.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.519 1.137 . . . . 0.0 109.287 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 61' ' ' LEU . . . . . 0.44 ' O ' ' N ' ' A' ' 64' ' ' LYS . 14.2 mt -50.66 -60.23 3.25 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.528 1.142 . . . . 0.0 109.287 -179.947 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 62' ' ' ARG . . . . . 0.404 ' CG ' HD12 ' A' ' 49' ' ' LEU . 8.9 mtp180 -49.2 -29.39 5.53 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.513 1.133 . . . . 0.0 110.295 179.945 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -79.01 -28.78 43.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 110.399 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . 0.588 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 0.8 OUTLIER -81.74 -53.95 5.78 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.154 . . . . 0.0 109.264 -179.953 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 5.3 mt -48.37 -65.32 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 109.333 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 30.0 t -52.25 -46.2 65.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.984 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -55.14 -33.56 57.83 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.567 1.167 . . . . 0.0 110.956 -179.959 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 68' ' ' TYR . . . . . 0.588 ' CD2' ' O ' ' A' ' 64' ' ' LYS . 34.7 m-85 -89.89 -8.34 52.1 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 0.755 . . . . 0.0 111.018 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 5.7 mtp -88.33 -39.24 14.51 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.488 1.118 . . . . 0.0 110.998 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 14.7 t0 -64.19 -42.32 96.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 109.355 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 11.7 tpt180 -64.39 -45.37 87.97 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.475 1.109 . . . . 0.0 110.331 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -58.37 -52.4 65.76 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.494 1.121 . . . . 0.0 109.298 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 73' ' ' GLU . . . . . 0.419 ' O ' ' C ' ' A' ' 74' ' ' ASN . 4.5 mt-10 -50.79 -67.91 0.21 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 110.296 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . 0.419 ' C ' ' O ' ' A' ' 73' ' ' GLU . 0.4 OUTLIER -39.13 -41.97 0.89 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 109.343 179.982 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.462 ' O ' ' N ' ' A' ' 79' ' ' LEU . 42.7 mt -66.16 -63.27 0.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 109.289 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -46.64 -50.85 17.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.108 . . . . 0.0 109.33 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . 0.5 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -55.28 -30.89 61.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 109.308 179.989 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 78' ' ' TYR . . . . . 0.564 ' CE2' HD23 ' A' ' 79' ' ' LEU . 0.4 OUTLIER -87.64 -24.41 23.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 0.0 111.04 179.961 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 79' ' ' LEU . . . . . 0.564 HD23 ' CE2' ' A' ' 78' ' ' TYR . 96.4 mt -79.66 -40.46 29.06 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -58.21 -43.0 87.45 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.486 1.116 . . . . 0.0 109.323 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . 0.414 ' HG3' ' N ' ' A' ' 82' ' ' GLU . 13.9 pt20 -68.02 -40.57 82.92 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.437 1.086 . . . . 0.0 110.269 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . 0.414 ' N ' ' HG3' ' A' ' 81' ' ' GLN . 3.3 mt-10 -72.51 -28.44 62.88 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.529 1.143 . . . . 0.0 110.288 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 83' ' ' LYS . . . . . 0.443 ' N ' ' O ' ' A' ' 79' ' ' LEU . 0.0 OUTLIER -81.74 -49.61 10.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.12 . . . . 0.0 109.28 -179.975 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . 0.406 ' O ' ' C ' ' A' ' 85' ' ' ASP . 1.0 OUTLIER -54.39 -72.12 0.07 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.492 1.12 . . . . 0.0 110.325 179.977 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . 0.406 ' C ' ' O ' ' A' ' 84' ' ' GLU . 26.8 t0 40.29 33.38 0.16 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 109.325 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 41.29 50.66 4.51 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.48 1.113 . . . . 0.0 110.971 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 87' ' ' LYS . . . . . . . . . . . . . 19.2 mttt -114.8 104.85 12.36 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.464 0.744 . . . . 0.0 109.277 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -143.2 151.83 41.07 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.466 1.103 . . . . 0.0 109.992 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . -65.83 172.85 23.71 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.495 1.122 . . . . 0.0 111.02 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.06 58.92 5.09 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.495 1.787 . . . . 0.0 110.999 -179.963 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -115.46 88.64 2.92 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.132 . . . . 0.0 110.01 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 35.6 m -97.63 -59.51 1.76 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.115 . . . . 0.0 109.98 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.047 0 O-C-N 124.514 1.134 . . . . 0.0 110.989 -179.994 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.019 0 N-CA-C 110.951 -0.86 . . . . 0.0 110.951 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -90.1 161.52 15.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.557 0.798 . . . . 0.0 110.004 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -166.72 95.99 0.53 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.471 1.107 . . . . 0.0 109.995 -179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -123.74 -165.14 12.2 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.46 1.1 . . . . 0.0 110.966 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 23.6 p -108.05 165.62 11.34 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 0.749 . . . . 0.0 110.013 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 43.2 t -121.25 -59.57 1.7 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.13 . . . . 0.0 109.975 -179.953 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 71.26 -137.73 26.79 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.521 1.138 . . . . 0.0 111.004 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 14.7 pt20 39.22 41.37 0.62 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.451 0.736 . . . . 0.0 110.276 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 4.3 m-20 -44.28 150.84 0.28 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 109.262 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -144.51 179.38 7.31 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 109.961 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -77.1 -61.54 1.95 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.494 1.121 . . . . 0.0 109.314 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -64.88 -18.12 64.9 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.534 1.146 . . . . 0.0 109.94 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.2 m -59.27 -60.6 3.6 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.492 1.12 . . . . 0.0 110.392 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -41.77 -38.86 1.57 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.278 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . 0.406 ' HB2' ' CB ' ' A' ' 44' ' ' MET . . . -65.64 -51.41 59.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 0.0 109.28 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 34.1 t -50.53 -40.06 18.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.451 1.094 . . . . 0.0 109.332 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.81 -59.73 2.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.445 1.09 . . . . 0.0 109.315 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.457 ' CG2' ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -49.65 -31.8 6.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 0.0 109.283 -179.968 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.529 HD13 ' CE2' ' A' ' 68' ' ' TYR . 73.4 mt -76.6 -40.05 50.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.425 1.078 . . . . 0.0 109.284 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.74 -46.07 87.0 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 109.28 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 9.1 mmt180 -62.08 -51.57 67.4 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.474 1.109 . . . . 0.0 110.319 179.958 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . 0.439 ' CB ' ' HB2' ' A' ' 37' ' ' CYS . . . -43.86 -56.25 4.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.104 . . . . 0.0 109.303 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 54.4 t -46.15 -49.46 5.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.132 . . . . 0.0 109.253 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 14.1 mt-10 -54.19 -55.32 29.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 110.319 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . 0.463 ' CD2' ' HD3' ' A' ' 30' ' ' ARG . 40.5 mt -55.02 -45.1 75.13 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.477 1.111 . . . . 0.0 109.314 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' ASP . . . . . 0.4 ' N ' ' HB3' ' A' ' 34' ' ' ALA . 0.4 OUTLIER -57.13 -30.77 64.69 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.518 1.136 . . . . 0.0 109.276 179.985 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -85.13 -23.97 28.2 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.493 1.121 . . . . 0.0 109.322 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 0.412 ' O ' ' CB ' ' A' ' 29' ' ' SER . 3.3 mm-40 -85.2 0.72 50.91 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 110.326 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' SER . . . . . 0.412 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 2.8 p 78.59 1.49 2.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.453 1.095 . . . . 0.0 109.94 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . 0.463 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 1.0 OUTLIER -86.05 62.64 7.57 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.127 . . . . 0.0 110.248 -179.981 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' TYR . . . . . . . . . . . . . 29.3 m-85 -59.35 -35.18 73.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 110.983 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -60.88 -19.72 60.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 0.0 110.31 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . 0.46 ' CB ' HD11 ' A' ' 25' ' ' LEU . 11.0 mt-30 -104.95 -35.41 7.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 110.32 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . 0.575 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -69.55 -19.11 63.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 0.0 109.324 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . 0.469 ' CD1' ' HG3' ' A' ' 76' ' ' LYS . 2.9 tm? -71.69 -64.13 0.99 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.274 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 36' ' ' VAL . . . . . 0.478 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 1.6 m -49.42 -48.94 18.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 109.26 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 37' ' ' CYS . . . . . 0.478 ' N ' ' CG2' ' A' ' 36' ' ' VAL . 65.2 m -53.76 -57.49 10.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 108.345 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 38' ' ' TYR . . . . . 0.575 ' CD2' ' O ' ' A' ' 34' ' ' ALA . 1.1 m-85 -50.04 -41.8 48.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.547 1.154 . . . . 0.0 111.032 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 3.8 mm-40 -70.35 -42.24 72.11 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.518 1.136 . . . . 0.0 110.282 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 40' ' ' GLU . . . . . 0.457 ' HB2' ' CG2' ' A' ' 18' ' ' VAL . 1.2 mm-40 -53.87 -43.96 70.03 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.491 1.12 . . . . 0.0 110.299 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . 0.419 ' CA ' HG12 ' A' ' 18' ' ' VAL . . . -70.05 -46.48 51.21 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.508 1.13 . . . . 0.0 111.004 179.959 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 42' ' ' ILE . . . . . . . . . . . . . 4.9 mt -54.35 -55.78 13.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.515 0.773 . . . . 0.0 109.329 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 11.3 t0 -49.17 -45.69 44.32 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.55 1.156 . . . . 0.0 109.286 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 44' ' ' MET . . . . . 0.406 ' CB ' ' HB2' ' A' ' 15' ' ' ALA . 33.1 mtm -63.17 -55.64 23.45 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 1.147 . . . . 0.0 111.009 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.465 ' CD1' HD11 ' A' ' 19' ' ' LEU . 9.4 mt -52.14 -51.89 55.06 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.316 179.954 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 46' ' ' LEU . . . . . 0.41 ' C ' ' O ' ' A' ' 45' ' ' LEU . 6.4 mt -39.2 -57.63 1.3 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.103 . . . . 0.0 109.318 179.933 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 1.9 mt-30 -59.14 -38.68 80.25 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.144 . . . . 0.0 110.286 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 48' ' ' VAL . . . . . 0.448 ' N ' ' O ' ' A' ' 45' ' ' LEU . 77.6 t -62.72 -50.89 77.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.462 1.101 . . . . 0.0 109.301 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.435 ' CD2' ' HG2' ' A' ' 58' ' ' ARG . 0.0 OUTLIER -51.25 -44.92 61.86 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 109.292 179.977 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -54.71 -38.22 66.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 109.302 -179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -82.43 -27.78 42.28 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.495 1.122 . . . . 0.0 111.055 179.948 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 52' ' ' THR . . . . . 0.439 ' CG2' ' HB2' ' A' ' 57' ' ' LYS . 55.2 m -64.41 119.27 10.05 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.5 0.764 . . . . 0.0 110.397 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -97.33 -45.61 6.41 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.542 1.151 . . . . 0.0 109.301 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 18.2 mm-40 -42.61 108.44 0.1 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.107 . . . . 0.0 110.267 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 55' ' ' SER . . . . . . . . . . . . . 22.6 t -51.8 -22.2 3.47 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 110.038 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 33.7 p -78.4 -50.2 12.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.116 . . . . 0.0 110.032 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 57' ' ' LYS . . . . . 0.439 ' HB2' ' CG2' ' A' ' 52' ' ' THR . 1.1 mtpp -55.54 -54.41 44.29 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.492 1.12 . . . . 0.0 109.311 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . 0.435 ' HG2' ' CD2' ' A' ' 49' ' ' LEU . 0.0 OUTLIER -46.12 -41.08 11.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 110.297 179.994 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -60.2 -47.22 86.89 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.526 1.141 . . . . 0.0 108.291 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 97.9 t -64.15 -54.9 25.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.527 1.142 . . . . 0.0 109.252 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 61' ' ' LEU . . . . . 0.443 ' O ' ' N ' ' A' ' 64' ' ' LYS . 34.3 mt -51.13 -62.92 1.32 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 1.132 . . . . 0.0 109.313 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 4.9 mtt-85 -47.31 -30.44 3.15 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.521 1.138 . . . . 0.0 110.319 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -81.43 -31.17 33.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 1.137 . . . . 0.0 110.401 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . 0.589 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 2.3 mtmt -79.13 -54.99 5.44 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.14 . . . . 0.0 109.358 179.938 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.9 mt -47.6 -66.28 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.483 1.114 . . . . 0.0 109.298 179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 4.3 t -50.27 -49.5 53.13 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 109.949 -179.959 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -53.09 -31.88 41.61 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.536 1.147 . . . . 0.0 111.016 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 68' ' ' TYR . . . . . 0.589 ' CD2' ' O ' ' A' ' 64' ' ' LYS . 33.5 m-85 -90.61 -14.24 32.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 0.786 . . . . 0.0 111.044 179.959 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 15.2 mtp -82.66 -38.92 22.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.539 1.149 . . . . 0.0 111.02 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 10.1 t0 -59.87 -47.56 85.27 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.496 1.123 . . . . 0.0 109.324 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 7.3 tpt180 -61.83 -47.02 86.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 110.31 179.955 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -57.69 -54.38 47.55 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.55 1.156 . . . . 0.0 109.314 179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 73' ' ' GLU . . . . . 0.416 ' O ' ' C ' ' A' ' 74' ' ' ASN . 0.6 OUTLIER -49.27 -69.17 0.12 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.527 1.142 . . . . 0.0 110.287 -179.968 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . 0.416 ' C ' ' O ' ' A' ' 73' ' ' GLU . 0.5 OUTLIER -38.89 -42.89 0.89 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.554 1.158 . . . . 0.0 109.32 180.0 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.46 ' CG2' ' HB2' ' A' ' 35' ' ' LEU . 31.6 mt -65.04 -61.95 1.46 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.527 1.142 . . . . 0.0 109.329 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . 0.469 ' HG3' ' CD1' ' A' ' 35' ' ' LEU . 0.1 OUTLIER -48.23 -48.74 34.93 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.525 1.141 . . . . 0.0 109.266 -179.979 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . 0.423 ' N ' ' HE2' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -58.84 -27.0 64.7 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.505 1.128 . . . . 0.0 109.312 179.991 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 78' ' ' TYR . . . . . 0.579 ' CE2' HD23 ' A' ' 79' ' ' LEU . 0.8 OUTLIER -91.13 -21.89 20.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 110.981 179.99 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 79' ' ' LEU . . . . . 0.579 HD23 ' CE2' ' A' ' 78' ' ' TYR . 71.3 mt -86.72 -48.49 8.22 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.51 1.131 . . . . 0.0 109.329 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . 0.5 ' HA ' ' CG ' ' A' ' 83' ' ' LYS . 7.3 m-20 -53.69 -31.86 49.56 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.521 1.138 . . . . 0.0 109.309 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . 0.432 ' HG3' ' N ' ' A' ' 82' ' ' GLU . 8.7 pt20 -79.21 -39.06 34.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.12 . . . . 0.0 110.334 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . 0.432 ' N ' ' HG3' ' A' ' 81' ' ' GLN . 3.6 mm-40 -70.65 -39.39 73.64 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.498 1.124 . . . . 0.0 110.326 179.963 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 83' ' ' LYS . . . . . 0.5 ' CG ' ' HA ' ' A' ' 80' ' ' ASP . 0.0 OUTLIER -72.48 -36.84 68.53 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.115 . . . . 0.0 109.279 -179.994 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -60.71 -14.17 19.37 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 110.319 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -90.48 39.49 0.98 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.547 1.154 . . . . 0.0 109.305 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 46.82 42.43 14.97 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.46 1.1 . . . . 0.0 110.98 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 87' ' ' LYS . . . . . . . . . . . . . 17.6 mttt -128.87 -170.75 2.32 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.466 0.745 . . . . 0.0 109.333 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -53.62 152.03 5.48 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.464 1.103 . . . . 0.0 109.971 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . -160.38 -172.42 27.61 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.521 1.138 . . . . 0.0 111.034 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 109.7 2.98 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.527 1.804 . . . . 0.0 110.997 -179.955 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 8.6 m 43.25 86.09 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.46 1.1 . . . . 0.0 109.981 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 28.5 t 42.29 81.05 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.137 . . . . 0.0 110.007 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.024 0 O-C-N 124.446 1.091 . . . . 0.0 110.988 179.986 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.974 0 N-CA-C 111.029 -0.828 . . . . 0.0 111.029 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 21.3 p -79.07 170.23 16.98 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.462 0.742 . . . . 0.0 109.952 -179.966 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 12.9 p 54.5 169.58 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.453 1.096 . . . . 0.0 109.987 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 101.95 -158.14 18.45 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.509 1.131 . . . . 0.0 110.975 179.967 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -48.07 116.06 1.4 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.517 0.775 . . . . 0.0 109.994 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 65.8 p -75.71 75.62 2.69 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 0.0 109.993 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.417 ' O ' ' CB ' ' A' ' 8' ' ' GLN . . . 177.56 -157.63 22.32 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.558 1.161 . . . . 0.0 111.003 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . 0.474 ' O ' ' CB ' ' A' ' 9' ' ' ASP . 0.0 OUTLIER 80.2 -51.58 0.36 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 0.76 . . . . 0.0 110.299 -179.991 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . 0.474 ' CB ' ' O ' ' A' ' 8' ' ' GLN . 6.9 t0 80.49 140.38 0.07 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.531 1.145 . . . . 0.0 109.302 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -126.41 166.53 17.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 110.015 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -122.44 -74.22 0.62 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 109.3 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -78.89 -31.73 45.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 110.005 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.9 m -54.06 -56.63 16.21 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.523 1.14 . . . . 0.0 110.425 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -46.04 -34.04 3.82 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.458 1.099 . . . . 0.0 109.319 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.52 -54.52 10.28 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.496 1.122 . . . . 0.0 109.307 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 37.3 t -45.5 -38.72 2.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.296 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -75.36 -59.59 2.68 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 109.264 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.431 HG13 ' N ' ' A' ' 19' ' ' LEU . 0.3 OUTLIER -49.35 -30.56 4.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 109.316 -179.978 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.567 HD12 ' CE2' ' A' ' 68' ' ' TYR . 92.8 mt -77.34 -42.66 35.81 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.125 . . . . 0.0 109.292 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -59.54 -44.87 93.1 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.494 1.121 . . . . 0.0 109.292 -179.967 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 12.0 mmt180 -64.65 -51.39 62.82 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 110.292 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -43.5 -57.02 3.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.533 1.146 . . . . 0.0 109.301 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 52.9 t -44.0 -51.36 1.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.518 1.137 . . . . 0.0 109.322 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 23.0 mt-10 -52.89 -61.38 2.33 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.489 1.118 . . . . 0.0 110.346 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . 0.466 ' CD2' ' HD3' ' A' ' 30' ' ' ARG . 39.2 mt -49.17 -43.09 41.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 109.276 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -58.89 -34.22 71.41 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.461 1.101 . . . . 0.0 109.315 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -80.96 -25.18 37.57 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.503 1.127 . . . . 0.0 109.31 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 0.413 ' O ' ' CB ' ' A' ' 29' ' ' SER . 4.2 mm-40 -84.09 -0.15 50.73 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.492 1.12 . . . . 0.0 110.348 179.935 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' SER . . . . . 0.413 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 2.7 p 78.61 2.77 2.6 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.562 1.164 . . . . 0.0 109.978 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . 0.466 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 1.6 mtt85 -87.07 63.11 7.73 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.129 . . . . 0.0 110.288 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' TYR . . . . . . . . . . . . . 29.2 m-85 -60.59 -34.65 74.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.437 1.086 . . . . 0.0 110.941 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.94 -19.87 46.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.107 . . . . 0.0 110.279 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 11.2 mt-30 -105.78 -36.72 6.95 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.488 1.118 . . . . 0.0 110.318 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . 0.58 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -69.17 -19.83 64.0 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.547 1.154 . . . . 0.0 109.319 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . 0.459 ' HB2' ' CG2' ' A' ' 75' ' ' ILE . 2.6 tm? -70.09 -64.38 0.9 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.43 1.082 . . . . 0.0 109.298 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 36' ' ' VAL . . . . . 0.477 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 1.8 m -50.62 -49.16 26.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.135 . . . . 0.0 109.271 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 37' ' ' CYS . . . . . 0.477 ' N ' ' CG2' ' A' ' 36' ' ' VAL . 73.6 m -51.9 -58.65 5.85 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.132 . . . . 0.0 108.279 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 38' ' ' TYR . . . . . 0.58 ' CD2' ' O ' ' A' ' 34' ' ' ALA . 1.6 m-85 -50.01 -40.61 45.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 111.005 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 5.5 mm-40 -70.02 -41.35 74.4 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 110.263 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 40' ' ' GLU . . . . . 0.415 ' HB2' ' CG2' ' A' ' 18' ' ' VAL . 1.8 mm-40 -54.72 -44.64 73.67 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.458 1.099 . . . . 0.0 110.281 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -70.2 -45.06 57.7 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.517 1.136 . . . . 0.0 111.0 -179.954 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 42' ' ' ILE . . . . . . . . . . . . . 5.3 mt -54.92 -59.11 2.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.528 0.781 . . . . 0.0 109.308 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -50.86 -37.42 43.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.33 179.965 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 25.2 mtm -69.6 -47.03 64.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 110.962 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.456 ' O ' ' N ' ' A' ' 48' ' ' VAL . 4.5 mt -63.04 -48.98 76.4 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.55 1.156 . . . . 0.0 109.278 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 46' ' ' LEU . . . . . 0.416 ' C ' ' O ' ' A' ' 45' ' ' LEU . 6.7 mt -39.11 -56.06 1.52 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.153 . . . . 0.0 109.291 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 5.3 mt-30 -59.16 -40.08 84.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.433 1.083 . . . . 0.0 110.3 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 48' ' ' VAL . . . . . 0.456 ' N ' ' O ' ' A' ' 45' ' ' LEU . 93.8 t -60.65 -48.87 86.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 0.0 109.262 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -54.54 -46.75 73.65 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.118 . . . . 0.0 109.286 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -50.89 -28.99 10.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.137 . . . . 0.0 109.298 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -107.53 40.77 2.4 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.502 1.126 . . . . 0.0 110.994 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 52' ' ' THR . . . . . 0.453 ' CG2' ' HG3' ' A' ' 58' ' ' ARG . 38.7 m -129.35 118.63 22.54 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 0.759 . . . . 0.0 110.409 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 1.1 mttt -127.51 5.61 6.23 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.476 1.11 . . . . 0.0 109.295 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 2.2 mm-40 -67.95 -9.5 45.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 110.316 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 55' ' ' SER . . . . . . . . . . . . . 5.5 t 74.29 -60.61 0.52 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 110.005 179.961 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 22.9 p -62.78 -46.39 88.25 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.118 . . . . 0.0 110.007 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 57' ' ' LYS . . . . . 0.425 ' HB2' ' CG2' ' A' ' 52' ' ' THR . 0.9 OUTLIER -57.9 -45.72 86.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 109.308 -179.997 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . 0.453 ' HG3' ' CG2' ' A' ' 52' ' ' THR . 0.0 OUTLIER -54.39 -46.96 73.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 110.3 -179.997 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER -56.63 -58.12 9.44 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 108.311 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 90.7 t -52.5 -49.37 44.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.131 . . . . 0.0 109.329 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 61' ' ' LEU . . . . . 0.445 ' O ' ' N ' ' A' ' 64' ' ' LYS . 55.7 mt -55.32 -65.25 0.62 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.146 . . . . 0.0 109.292 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -47.81 -30.35 3.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 110.307 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -78.88 -30.98 45.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 110.425 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . 0.596 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 0.8 OUTLIER -79.67 -58.08 3.36 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.517 1.135 . . . . 0.0 109.318 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.3 mt -43.83 -64.26 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 109.311 179.944 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -52.83 -53.7 44.94 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.468 1.105 . . . . 0.0 109.997 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -50.2 -22.87 5.31 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.558 1.161 . . . . 0.0 110.981 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 68' ' ' TYR . . . . . 0.596 ' CD2' ' O ' ' A' ' 64' ' ' LYS . 29.6 m-85 -101.16 -18.49 16.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.499 0.764 . . . . 0.0 111.012 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 1.1 mtp -79.01 -41.48 28.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.112 . . . . 0.0 110.957 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 30.0 t70 -56.0 -52.12 65.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 109.281 -179.938 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 5.0 tpt180 -58.49 -49.63 76.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.528 1.143 . . . . 0.0 110.3 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -53.56 -55.12 28.34 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 0.0 109.265 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 73' ' ' GLU . . . . . 0.41 ' O ' ' C ' ' A' ' 74' ' ' ASN . 1.9 mt-10 -50.78 -68.11 0.2 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 110.301 -179.954 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . 0.41 ' C ' ' O ' ' A' ' 73' ' ' GLU . 0.6 OUTLIER -39.18 -45.96 1.4 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.311 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.465 ' O ' ' N ' ' A' ' 79' ' ' LEU . 42.4 mt -61.02 -60.6 2.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 109.34 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -49.31 -51.03 36.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 0.0 109.249 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . 0.414 ' N ' ' HE2' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -55.61 -25.96 41.48 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.466 1.104 . . . . 0.0 109.304 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 78' ' ' TYR . . . . . 0.572 ' CE1' ' HG3' ' A' ' 82' ' ' GLU . 0.5 OUTLIER -93.39 -23.48 18.41 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.429 1.08 . . . . 0.0 110.987 -179.972 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 79' ' ' LEU . . . . . 0.565 HD21 ' CE2' ' A' ' 78' ' ' TYR . 96.4 mt -81.43 -35.95 30.04 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.486 1.117 . . . . 0.0 109.253 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -64.54 -40.0 94.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 0.0 109.332 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . 0.413 ' NE2' ' HA ' ' A' ' 78' ' ' TYR . 23.1 pt20 -77.18 -42.74 36.44 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.502 1.126 . . . . 0.0 110.286 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . 0.572 ' HG3' ' CE1' ' A' ' 78' ' ' TYR . 2.7 mm-40 -57.22 -33.34 67.44 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.134 . . . . 0.0 110.301 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 83' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -63.36 -52.4 61.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.44 1.088 . . . . 0.0 109.298 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 -63.44 -38.12 89.92 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.113 . . . . 0.0 110.289 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -73.94 -4.11 33.18 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 109.228 -179.955 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -42.15 -26.89 0.38 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.49 1.118 . . . . 0.0 111.015 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 87' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -42.17 -47.54 4.66 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 0.781 . . . . 0.0 109.293 -179.958 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 50.6 m -124.55 73.21 1.24 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 110.006 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . -137.0 -169.79 11.74 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.514 1.134 . . . . 0.0 111.003 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 -50.3 0.13 Allowed 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.514 1.797 . . . . 0.0 111.016 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 2.2 t 64.08 120.48 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 110.003 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 1.8 m 73.37 96.89 0.07 Allowed 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.456 1.097 . . . . 0.0 110.015 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.022 0 O-C-N 124.482 1.114 . . . . 0.0 111.027 179.984 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.984 0 N-CA-C 110.951 -0.86 . . . . 0.0 110.951 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.2 m 55.31 169.08 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.459 0.741 . . . . 0.0 110.037 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -96.68 109.71 22.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 110.014 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -78.25 116.0 4.32 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.564 1.165 . . . . 0.0 111.002 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -134.84 162.71 31.63 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 0.751 . . . . 0.0 110.003 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 64.86 132.5 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.439 1.087 . . . . 0.0 110.012 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 86.88 164.19 39.68 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.465 1.103 . . . . 0.0 110.984 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 3.4 mm-40 58.68 88.04 0.07 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.445 0.732 . . . . 0.0 110.317 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -143.39 144.76 32.18 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.106 . . . . 0.0 109.312 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -174.87 -174.23 0.77 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.13 . . . . 0.0 109.986 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 21.8 t70 -79.6 -66.11 0.91 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 109.318 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -59.92 -18.52 45.65 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.523 1.139 . . . . 0.0 110.029 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.1 m -58.79 -61.88 2.29 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.484 1.115 . . . . 0.0 110.429 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -44.12 -36.6 2.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.117 . . . . 0.0 109.319 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.68 -48.75 65.71 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.458 1.099 . . . . 0.0 109.308 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 34.6 t -53.12 -39.76 35.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 0.0 109.298 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -73.54 -60.43 2.25 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.43 1.081 . . . . 0.0 109.285 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.417 HG13 ' N ' ' A' ' 41' ' ' GLY . 0.3 OUTLIER -48.71 -40.32 11.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.548 1.155 . . . . 0.0 109.311 -179.984 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.488 HD11 ' CE2' ' A' ' 68' ' ' TYR . 50.7 mt -65.63 -45.64 82.3 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 109.357 179.946 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.36 -50.49 71.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.41 1.069 . . . . 0.0 109.314 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 13.3 mmt180 -57.81 -54.43 46.98 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.118 . . . . 0.0 110.31 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -42.98 -56.18 3.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.128 . . . . 0.0 109.28 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 3.0 t -46.65 -51.08 4.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 109.274 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 0.417 ' O ' ' N ' ' A' ' 27' ' ' ALA . 70.1 mm-40 -55.41 -60.53 3.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 110.275 -179.95 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . 0.473 ' CD2' ' HD3' ' A' ' 30' ' ' ARG . 31.9 mt -47.22 -45.57 23.45 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 0.0 109.293 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -57.16 -35.86 70.06 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.145 . . . . 0.0 109.304 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.417 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -77.77 -26.92 50.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.427 1.079 . . . . 0.0 109.266 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 3.3 mm-40 -84.44 1.52 45.03 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 110.307 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 3.0 p 77.23 4.22 3.22 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 110.017 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . 0.473 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 67.7 mtt180 -86.57 64.16 8.37 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 110.322 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' TYR . . . . . . . . . . . . . 26.6 m-85 -61.87 -35.74 79.2 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.529 1.143 . . . . 0.0 110.98 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -59.98 -18.88 49.0 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.486 1.116 . . . . 0.0 110.318 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 8.2 mt-30 -107.04 -36.56 6.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.127 . . . . 0.0 110.313 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . 0.598 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -68.79 -22.74 64.26 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.126 . . . . 0.0 109.317 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . 0.437 ' HB2' ' CG2' ' A' ' 75' ' ' ILE . 2.5 tm? -67.21 -64.87 0.77 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.539 1.149 . . . . 0.0 109.292 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 36' ' ' VAL . . . . . 0.48 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 1.9 m -51.46 -49.48 32.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 109.312 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 37' ' ' CYS . . . . . 0.48 ' N ' ' CG2' ' A' ' 36' ' ' VAL . 73.1 m -51.82 -53.83 35.77 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.507 1.129 . . . . 0.0 108.335 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 38' ' ' TYR . . . . . 0.598 ' CD2' ' O ' ' A' ' 34' ' ' ALA . 1.9 m-85 -56.35 -38.12 70.93 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 0.0 110.961 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 3.0 mm-40 -71.49 -41.42 69.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 110.277 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 40' ' ' GLU . . . . . 0.434 ' CG ' ' O ' ' A' ' 36' ' ' VAL . 2.0 mt-10 -55.57 -42.61 74.94 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 0.0 110.332 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . 0.417 ' N ' HG13 ' A' ' 18' ' ' VAL . . . -71.13 -49.18 28.26 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.51 1.131 . . . . 0.0 111.036 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 42' ' ' ILE . . . . . 0.495 ' CD1' ' O ' ' A' ' 38' ' ' TYR . 5.7 mt -51.73 -49.34 35.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.537 0.786 . . . . 0.0 109.32 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 1.3 t0 -57.09 -47.07 81.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.095 . . . . 0.0 109.298 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 31.7 mtm -62.14 -47.04 86.35 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.527 1.142 . . . . 0.0 111.028 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.471 ' CD1' HD12 ' A' ' 19' ' ' LEU . 5.9 mt -60.74 -51.33 69.79 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.303 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 46' ' ' LEU . . . . . 0.408 ' C ' ' O ' ' A' ' 45' ' ' LEU . 6.8 mt -39.56 -56.39 1.66 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.524 1.14 . . . . 0.0 109.307 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 5.3 mt-30 -59.43 -38.49 80.8 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.144 . . . . 0.0 110.298 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 48' ' ' VAL . . . . . 0.456 ' N ' ' O ' ' A' ' 45' ' ' LEU . 60.0 t -62.05 -58.2 8.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.56 1.163 . . . . 0.0 109.326 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.475 ' CD2' ' HG2' ' A' ' 58' ' ' ARG . 1.0 OUTLIER -54.07 -54.15 43.35 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.479 1.112 . . . . 0.0 109.286 -180.0 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -47.34 -24.92 0.86 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.476 1.11 . . . . 0.0 109.289 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . 0.407 ' N ' ' C ' ' A' ' 49' ' ' LEU . . . -113.36 40.93 2.35 Favored Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.454 1.096 . . . . 0.0 111.011 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 79.4 m -132.12 125.03 30.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.452 0.737 . . . . 0.0 110.352 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -94.35 -32.26 13.67 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 109.301 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 54' ' ' GLU . . . . . 0.415 ' CB ' ' HB2' ' A' ' 57' ' ' LYS . 0.4 OUTLIER -48.02 96.66 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 0.0 110.253 -179.995 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 55' ' ' SER . . . . . . . . . . . . . 80.6 p -44.57 -51.34 9.07 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 110.003 179.953 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 4.6 m -55.88 -55.24 34.98 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.132 . . . . 0.0 110.035 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 57' ' ' LYS . . . . . 0.415 ' HB2' ' CB ' ' A' ' 54' ' ' GLU . 9.0 mtpt -51.71 -57.53 8.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.535 1.147 . . . . 0.0 109.308 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . 0.475 ' HG2' ' CD2' ' A' ' 49' ' ' LEU . 0.1 OUTLIER -43.12 -46.97 6.03 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 0.0 110.3 -179.995 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -54.77 -55.12 33.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.11 . . . . 0.0 108.3 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 92.4 t -60.58 -53.09 53.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.543 1.152 . . . . 0.0 109.292 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 61' ' ' LEU . . . . . 0.446 ' O ' ' N ' ' A' ' 64' ' ' LYS . 21.2 mt -48.34 -67.06 0.3 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 1.109 . . . . 0.0 109.267 -179.962 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 7.3 mtt180 -47.09 -32.83 4.43 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.54 1.15 . . . . 0.0 110.344 179.965 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -73.52 -33.03 64.55 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 0.0 110.381 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . 0.567 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 1.0 OUTLIER -75.57 -55.28 5.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.455 1.097 . . . . 0.0 109.281 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.7 mt -46.63 -68.4 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.136 . . . . 0.0 109.284 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 3.6 t -50.48 -45.29 56.2 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.494 1.121 . . . . 0.0 109.995 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -54.2 -36.31 56.76 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.535 1.147 . . . . 0.0 111.043 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 68' ' ' TYR . . . . . 0.567 ' CD2' ' O ' ' A' ' 64' ' ' LYS . 43.3 m-85 -87.57 -9.73 53.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 0.76 . . . . 0.0 111.012 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 13.4 mtp -84.47 -43.83 14.23 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.504 1.128 . . . . 0.0 111.018 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 33.4 t0 -55.82 -52.32 64.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.101 . . . . 0.0 109.323 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 7.1 tpt180 -57.23 -47.85 80.29 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.475 1.109 . . . . 0.0 110.284 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -55.34 -51.04 68.06 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 109.258 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 73' ' ' GLU . . . . . 0.405 ' O ' ' C ' ' A' ' 74' ' ' ASN . 5.4 mt-10 -52.43 -65.43 0.56 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.46 1.1 . . . . 0.0 110.342 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . 0.405 ' C ' ' O ' ' A' ' 73' ' ' GLU . 1.7 m-20 -39.99 -45.98 2.0 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.447 1.092 . . . . 0.0 109.324 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.473 ' CG2' HD13 ' A' ' 79' ' ' LEU . 51.1 mt -62.94 -61.72 1.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.114 . . . . 0.0 109.268 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . 0.415 ' CB ' ' HE3' ' A' ' 77' ' ' LYS . 0.2 OUTLIER -46.46 -53.25 11.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 109.256 -179.947 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . 0.536 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -53.38 -30.7 41.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.132 . . . . 0.0 109.317 -179.98 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 78' ' ' TYR . . . . . 0.56 ' CE2' HD22 ' A' ' 79' ' ' LEU . 0.6 OUTLIER -88.78 -21.06 23.97 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 111.02 -179.987 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 79' ' ' LEU . . . . . 0.56 HD22 ' CE2' ' A' ' 78' ' ' TYR . 96.7 mt -84.26 -39.7 18.94 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 0.0 109.303 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -58.26 -45.83 87.1 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.497 1.123 . . . . 0.0 109.293 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 8.1 pt20 -67.74 -40.24 84.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.132 . . . . 0.0 110.271 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 1.2 mm-40 -64.08 -31.06 72.12 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 0.0 110.284 -179.949 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 83' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -58.87 -52.71 64.58 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 0.0 109.328 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 28.6 mt-10 -67.16 -9.56 41.21 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.533 1.146 . . . . 0.0 110.315 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 7.0 t70 -91.93 36.68 0.97 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 0.0 109.335 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 50.25 33.87 24.21 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.549 1.156 . . . . 0.0 111.002 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 87' ' ' LYS . . . . . . . . . . . . . 14.0 mttt -131.6 85.16 2.23 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.437 0.727 . . . . 0.0 109.333 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 41.4 t -83.58 -53.5 5.62 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 109.98 -179.959 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . -126.68 157.19 20.34 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.463 1.102 . . . . 0.0 111.005 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 163.45 35.3 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.522 1.801 . . . . 0.0 110.989 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -79.83 134.24 36.32 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 109.995 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 57.36 90.09 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.482 1.114 . . . . 0.0 110.047 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.984 0 O-C-N 124.481 1.113 . . . . 0.0 110.974 -179.975 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.021 0 N-CA-C 111.008 -0.837 . . . . 0.0 111.008 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 64.71 103.28 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.495 0.762 . . . . 0.0 109.997 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 19.5 m -61.85 130.89 47.82 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.476 1.11 . . . . 0.0 110.016 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -110.48 -153.97 13.87 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.5 1.125 . . . . 0.0 110.974 -179.976 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 92.8 p -140.98 78.26 1.64 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 0.754 . . . . 0.0 110.027 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER 176.85 93.27 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.454 1.096 . . . . 0.0 110.039 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 66.36 -146.12 48.35 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.528 1.143 . . . . 0.0 111.009 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 44.7 mt-30 43.06 92.4 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.483 0.755 . . . . 0.0 110.31 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 3.1 p-10 -105.77 144.39 32.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.456 1.098 . . . . 0.0 109.28 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 50.4 m -150.16 -174.46 4.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.471 1.107 . . . . 0.0 110.005 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -74.21 -73.65 0.22 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.128 . . . . 0.0 109.24 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -49.56 -25.36 2.69 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.518 1.136 . . . . 0.0 110.037 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.456 ' O ' ' N ' ' A' ' 16' ' ' VAL . 1.1 m -51.95 -62.61 1.52 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.525 1.141 . . . . 0.0 110.365 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -41.06 -38.1 0.96 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 109.313 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -65.59 -49.78 67.54 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.439 1.087 . . . . 0.0 109.325 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.456 ' N ' ' O ' ' A' ' 13' ' ' THR . 39.0 t -51.35 -40.16 23.08 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.447 1.092 . . . . 0.0 109.257 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -74.36 -59.48 2.71 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.106 . . . . 0.0 109.297 -179.965 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.429 ' CG2' ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -48.31 -38.84 8.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 109.282 179.975 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.434 HD12 ' CE2' ' A' ' 68' ' ' TYR . 71.7 mt -68.28 -45.61 72.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.529 1.143 . . . . 0.0 109.338 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.94 -46.06 82.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 109.332 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 14.1 mmt180 -63.69 -54.97 27.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.546 1.154 . . . . 0.0 110.278 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -42.7 -52.91 4.74 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.297 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 2.9 t -49.16 -48.02 17.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 0.0 109.308 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 0.439 ' O ' ' N ' ' A' ' 27' ' ' ALA . 26.3 mm-40 -58.33 -62.16 2.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.141 . . . . 0.0 110.283 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . 0.472 ' CD2' ' HD3' ' A' ' 30' ' ' ARG . 44.9 mt -46.06 -44.8 15.7 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.472 1.107 . . . . 0.0 109.306 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -57.77 -37.84 74.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.531 1.144 . . . . 0.0 109.332 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.439 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -77.31 -25.03 50.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.257 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 0.432 ' O ' ' CB ' ' A' ' 29' ' ' SER . 2.3 mm-40 -84.69 -0.69 54.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.475 1.109 . . . . 0.0 110.26 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' SER . . . . . 0.432 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 2.9 p 79.85 0.28 2.12 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.568 1.167 . . . . 0.0 109.966 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . 0.472 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 0.8 OUTLIER -84.79 64.87 8.83 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 110.276 -179.997 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' TYR . . . . . . . . . . . . . 29.1 m-85 -61.03 -39.91 91.59 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.549 1.156 . . . . 0.0 111.001 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -55.66 -19.59 11.17 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.12 . . . . 0.0 110.327 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 11.6 mt-30 -105.18 -37.27 6.96 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.119 . . . . 0.0 110.318 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . 0.604 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -69.4 -20.18 63.81 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.439 1.087 . . . . 0.0 109.31 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . 0.449 ' HB2' ' CG2' ' A' ' 75' ' ' ILE . 2.5 tm? -68.74 -64.84 0.79 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 0.0 109.33 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 36' ' ' VAL . . . . . 0.485 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 2.0 m -50.72 -49.73 24.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.459 1.1 . . . . 0.0 109.297 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 37' ' ' CYS . . . . . 0.485 ' N ' ' CG2' ' A' ' 36' ' ' VAL . 56.4 m -50.87 -59.48 4.08 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 108.297 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 38' ' ' TYR . . . . . 0.604 ' CD2' ' O ' ' A' ' 34' ' ' ALA . 2.2 m-85 -50.67 -40.15 52.86 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.462 1.101 . . . . 0.0 110.981 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 5.3 mm-40 -69.42 -43.96 72.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.116 . . . . 0.0 110.32 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 40' ' ' GLU . . . . . 0.465 ' CG ' ' O ' ' A' ' 36' ' ' VAL . 1.7 mt-10 -53.84 -40.54 66.56 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 110.323 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -72.17 -53.92 8.57 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.538 1.149 . . . . 0.0 111.054 179.961 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 42' ' ' ILE . . . . . 0.47 ' CD1' ' O ' ' A' ' 38' ' ' TYR . 5.5 mt -48.51 -51.24 11.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.485 0.756 . . . . 0.0 109.261 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -56.52 -42.22 78.05 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.101 . . . . 0.0 109.287 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 28.8 mtm -66.68 -47.36 72.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 111.012 -179.965 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.452 ' O ' ' N ' ' A' ' 48' ' ' VAL . 5.7 mt -60.82 -51.02 71.09 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.109 . . . . 0.0 109.278 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 46' ' ' LEU . . . . . 0.408 ' C ' ' O ' ' A' ' 45' ' ' LEU . 6.8 mt -39.36 -55.83 1.67 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 109.301 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 1.9 mt-30 -60.04 -39.31 85.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.137 . . . . 0.0 110.292 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 48' ' ' VAL . . . . . 0.452 ' N ' ' O ' ' A' ' 45' ' ' LEU . 96.9 t -61.62 -53.8 43.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.508 1.13 . . . . 0.0 109.303 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.477 ' HG ' ' CB ' ' A' ' 61' ' ' LEU . 0.2 OUTLIER -54.2 -52.28 61.75 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.54 1.15 . . . . 0.0 109.305 179.981 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 1.5 mmmt -45.23 -35.66 3.48 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 1.112 . . . . 0.0 109.312 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -107.88 43.76 1.63 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.496 1.123 . . . . 0.0 110.993 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 54.2 m -131.44 116.68 17.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 0.761 . . . . 0.0 110.428 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 53' ' ' LYS . . . . . 0.425 ' O ' ' N ' ' A' ' 55' ' ' SER . 0.2 OUTLIER -90.37 -32.34 16.5 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.425 1.078 . . . . 0.0 109.288 -179.964 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 54' ' ' GLU . . . . . 0.466 ' CB ' ' HB2' ' A' ' 57' ' ' LYS . 4.5 mp0 -44.51 96.27 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.46 1.1 . . . . 0.0 110.33 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 55' ' ' SER . . . . . 0.425 ' N ' ' O ' ' A' ' 53' ' ' LYS . 25.5 p -44.57 -46.11 9.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.44 1.088 . . . . 0.0 109.988 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 52.8 m -61.7 -53.97 48.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.566 1.166 . . . . 0.0 109.984 -179.997 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 57' ' ' LYS . . . . . 0.466 ' HB2' ' CB ' ' A' ' 54' ' ' GLU . 8.5 mttt -48.9 -66.79 0.34 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.461 1.101 . . . . 0.0 109.287 -179.947 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . 0.436 ' C ' ' O ' ' A' ' 57' ' ' LYS . 0.0 OUTLIER -36.03 -43.59 0.34 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.557 1.16 . . . . 0.0 110.268 179.997 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -60.71 -56.86 16.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 0.0 108.289 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . 0.45 ' N ' ' O ' ' A' ' 57' ' ' LYS . 57.6 t -58.84 -44.03 89.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.51 1.131 . . . . 0.0 109.267 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 61' ' ' LEU . . . . . 0.477 ' CB ' ' HG ' ' A' ' 49' ' ' LEU . 34.9 mt -56.33 -64.26 0.92 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 0.0 109.276 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 6.6 mtp85 -47.06 -31.64 3.49 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.12 . . . . 0.0 110.308 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -77.14 -32.21 56.22 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.535 1.147 . . . . 0.0 110.333 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . 0.584 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 10.5 mtmt -77.79 -58.68 3.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.554 1.159 . . . . 0.0 109.313 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.8 mt -45.56 -64.67 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.137 . . . . 0.0 109.329 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 25.4 t -52.17 -48.1 65.16 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 110.01 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -55.85 -26.88 48.88 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.478 1.111 . . . . 0.0 110.977 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 68' ' ' TYR . . . . . 0.584 ' CD2' ' O ' ' A' ' 64' ' ' LYS . 33.7 m-85 -97.31 -8.76 28.94 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.502 0.766 . . . . 0.0 111.011 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 11.9 mtp -85.61 -46.76 10.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 0.0 111.034 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 19.6 t70 -56.47 -49.56 74.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 109.303 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 17.7 tpt180 -56.33 -51.3 68.73 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 110.279 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 72' ' ' ALA . . . . . 0.422 ' O ' ' CD2' ' A' ' 35' ' ' LEU . . . -53.02 -50.41 64.3 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.505 1.128 . . . . 0.0 109.289 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 73' ' ' GLU . . . . . 0.425 ' O ' ' C ' ' A' ' 74' ' ' ASN . 11.4 mt-10 -54.37 -66.88 0.32 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 110.299 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . 0.425 ' C ' ' O ' ' A' ' 73' ' ' GLU . 2.1 m-20 -38.76 -37.76 0.36 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.496 1.122 . . . . 0.0 109.31 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.457 ' O ' ' N ' ' A' ' 79' ' ' LEU . 49.5 mt -71.52 -62.57 1.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.537 1.148 . . . . 0.0 109.296 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -46.76 -49.68 19.37 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.298 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.65 -30.3 63.18 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 109.285 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 78' ' ' TYR . . . . . 0.569 ' CE2' HD23 ' A' ' 79' ' ' LEU . 0.4 OUTLIER -88.2 -23.33 23.6 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.475 1.109 . . . . 0.0 110.991 -179.989 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 79' ' ' LEU . . . . . 0.569 HD23 ' CE2' ' A' ' 78' ' ' TYR . 80.0 mt -84.02 -47.06 11.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.125 . . . . 0.0 109.281 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . 0.487 ' HA ' ' CG ' ' A' ' 83' ' ' LYS . 85.3 m-20 -53.26 -33.92 55.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.459 1.099 . . . . 0.0 109.295 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . 0.425 ' HG3' ' N ' ' A' ' 82' ' ' GLU . 12.7 pt20 -77.96 -38.44 45.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 110.305 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . 0.425 ' N ' ' HG3' ' A' ' 81' ' ' GLN . 2.1 mt-10 -70.97 -41.43 71.05 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.519 1.137 . . . . 0.0 110.267 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 83' ' ' LYS . . . . . 0.487 ' CG ' ' HA ' ' A' ' 80' ' ' ASP . 0.0 OUTLIER -70.22 -38.07 75.15 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.52 1.138 . . . . 0.0 109.293 -179.974 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . 0.43 ' C ' ' N ' ' A' ' 86' ' ' GLY . 19.3 mt-10 -63.39 -73.06 0.12 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 110.314 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 18.6 t70 42.35 29.13 0.13 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.459 1.099 . . . . 0.0 109.275 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . 0.43 ' N ' ' C ' ' A' ' 84' ' ' GLU . . . 40.11 45.51 3.11 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.526 1.141 . . . . 0.0 111.033 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 87' ' ' LYS . . . . . 0.435 ' O ' ' N ' ' A' ' 89' ' ' GLY . 19.0 pttt -134.57 -161.74 1.18 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 0.773 . . . . 0.0 109.275 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 28.1 t 66.02 -73.28 0.07 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 110.043 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 89' ' ' GLY . . . . . 0.435 ' N ' ' O ' ' A' ' 87' ' ' LYS . . . -68.79 -157.08 1.11 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.485 1.116 . . . . 0.0 111.058 179.926 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 131.61 14.5 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.508 1.794 . . . . 0.0 111.022 179.932 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 10.7 p -61.58 131.66 50.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.53 1.144 . . . . 0.0 109.981 -179.963 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 90.7 p -154.84 99.2 2.11 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 1.135 . . . . 0.0 109.989 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.037 0 O-C-N 124.508 1.13 . . . . 0.0 110.964 179.971 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.007 0 N-CA-C 110.97 -0.852 . . . . 0.0 110.97 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 46.5 m -134.75 170.32 16.02 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 0.782 . . . . 0.0 110.006 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 66.58 132.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.555 1.16 . . . . 0.0 109.994 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 128.18 63.15 0.12 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.482 1.114 . . . . 0.0 111.051 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -171.64 94.96 0.17 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.5 0.765 . . . . 0.0 110.008 -179.954 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -166.84 153.47 8.65 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.122 . . . . 0.0 109.981 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 136.67 143.76 4.69 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.508 1.13 . . . . 0.0 111.034 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 62.9 mt-30 -84.86 112.43 20.54 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.528 0.781 . . . . 0.0 110.31 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 6.0 t70 -130.41 134.79 47.4 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.27 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 3.4 t -86.85 -176.03 5.61 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.124 . . . . 0.0 110.002 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -74.13 -68.73 0.5 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.449 1.093 . . . . 0.0 109.306 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -55.73 -23.58 30.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.103 . . . . 0.0 109.987 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.8 m -52.94 -56.2 17.7 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.499 1.124 . . . . 0.0 110.396 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -43.58 -40.83 4.22 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 0.0 109.258 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -63.03 -48.89 76.81 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.505 1.128 . . . . 0.0 109.324 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 37.5 t -53.22 -39.66 35.47 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.444 1.09 . . . . 0.0 109.33 179.949 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.47 -60.32 2.29 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.519 1.137 . . . . 0.0 109.339 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.432 HG12 ' N ' ' A' ' 19' ' ' LEU . 0.3 OUTLIER -50.22 -35.69 12.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 -179.981 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.515 HD11 ' CE2' ' A' ' 68' ' ' TYR . 39.5 mt -70.53 -41.83 72.02 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.473 1.108 . . . . 0.0 109.304 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.25 -51.61 68.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 14.1 mmt180 -56.73 -50.9 70.83 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.503 1.127 . . . . 0.0 110.304 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -43.52 -60.39 1.77 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.56 1.163 . . . . 0.0 109.325 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 59.8 t -40.64 -56.16 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 109.267 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 30.0 mt-10 -48.51 -57.09 6.66 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 0.0 110.295 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . 0.468 ' CD2' ' HD3' ' A' ' 30' ' ' ARG . 33.8 mt -52.68 -43.0 65.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 1.13 . . . . 0.0 109.289 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' ASP . . . . . 0.419 ' N ' ' HB1' ' A' ' 34' ' ' ALA . 0.5 OUTLIER -58.77 -32.37 69.23 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.485 1.116 . . . . 0.0 109.29 -179.978 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -84.22 -23.88 30.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 0.0 109.288 -179.994 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 0.415 ' O ' ' CB ' ' A' ' 29' ' ' SER . 3.2 mm-40 -84.79 -1.04 55.84 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.542 1.151 . . . . 0.0 110.267 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' SER . . . . . 0.415 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 2.2 p 78.63 1.14 2.56 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 1.109 . . . . 0.0 109.977 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . 0.468 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 4.1 mtt180 -83.48 59.96 5.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.557 1.16 . . . . 0.0 110.336 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' TYR . . . . . . . . . . . . . 26.0 m-85 -54.9 -44.7 74.39 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.567 1.167 . . . . 0.0 110.967 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -52.88 -20.28 3.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.543 1.152 . . . . 0.0 110.278 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . 0.466 ' HB3' ' CD1' ' A' ' 25' ' ' LEU . 1.4 mt-30 -102.57 -47.98 4.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 110.333 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . 0.598 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -55.66 -30.89 61.8 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.431 1.082 . . . . 0.0 109.334 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . 0.46 ' CD2' ' O ' ' A' ' 72' ' ' ALA . 3.1 tm? -67.46 -57.3 6.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 0.0 109.293 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 36' ' ' VAL . . . . . . . . . . . . . 27.3 t -50.35 -54.89 7.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 109.296 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 99.5 m -53.26 -56.14 18.93 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.496 1.122 . . . . 0.0 108.312 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 38' ' ' TYR . . . . . 0.598 ' CD2' ' O ' ' A' ' 34' ' ' ALA . 1.5 m-85 -47.89 -45.65 30.71 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.108 . . . . 0.0 111.019 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 37.4 mm-40 -59.23 -48.19 82.54 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.563 1.164 . . . . 0.0 110.311 179.952 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 40' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -53.91 -45.49 71.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.113 . . . . 0.0 110.338 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -64.75 -47.22 85.71 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.517 1.136 . . . . 0.0 111.004 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 42' ' ' ILE . . . . . . . . . . . . . 5.1 mt -59.44 -51.61 70.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.515 0.774 . . . . 0.0 109.239 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -55.32 -44.78 76.14 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 109.33 -179.945 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 35.0 mtm -64.99 -48.09 75.2 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 0.0 110.994 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.476 HD13 ' CD1' ' A' ' 19' ' ' LEU . 6.0 mt -59.63 -50.9 72.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 0.0 109.275 -179.966 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 46' ' ' LEU . . . . . . . . . . . . . 6.7 mt -39.95 -57.46 1.61 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 109.335 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 2.9 mt-30 -58.44 -37.16 74.85 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.555 1.16 . . . . 0.0 110.312 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 48' ' ' VAL . . . . . 0.454 ' N ' ' O ' ' A' ' 45' ' ' LEU . 50.4 t -63.98 -50.69 76.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.096 . . . . 0.0 109.297 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.471 ' CD2' ' HG2' ' A' ' 58' ' ' ARG . 0.0 OUTLIER -53.6 -50.92 64.61 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.298 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 2.2 mmmt -41.48 -33.99 0.5 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.117 . . . . 0.0 109.289 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -125.42 68.61 0.51 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.461 1.101 . . . . 0.0 111.026 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 52' ' ' THR . . . . . 0.432 ' C ' ' N ' ' A' ' 54' ' ' GLU . 16.3 m -124.58 68.64 1.09 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 0.762 . . . . 0.0 110.419 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.02 -30.13 0.13 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.465 1.103 . . . . 0.0 109.326 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 54' ' ' GLU . . . . . 0.432 ' N ' ' C ' ' A' ' 52' ' ' THR . 0.5 OUTLIER -62.1 84.38 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.129 . . . . 0.0 110.307 179.988 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 55' ' ' SER . . . . . . . . . . . . . 45.7 p -39.33 -34.81 0.22 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.47 1.106 . . . . 0.0 109.959 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 56' ' ' SER . . . . . 0.421 ' O ' ' N ' ' A' ' 59' ' ' CYS . 15.8 m -71.85 -61.82 1.64 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 110.022 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 57' ' ' LYS . . . . . 0.404 ' HB2' ' CB ' ' A' ' 54' ' ' GLU . 8.1 mttt -39.89 -53.86 2.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.136 . . . . 0.0 109.313 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . 0.471 ' HG2' ' CD2' ' A' ' 49' ' ' LEU . 8.3 mtp-105 -40.5 -44.68 2.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 110.309 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.421 ' N ' ' O ' ' A' ' 56' ' ' SER . 0.5 OUTLIER -60.02 -56.23 24.18 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 0.0 108.308 179.969 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . 0.44 ' O ' ' N ' ' A' ' 63' ' ' THR . 57.9 t -57.29 -57.37 10.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.115 . . . . 0.0 109.28 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 61' ' ' LEU . . . . . 0.44 ' O ' ' N ' ' A' ' 64' ' ' LYS . 15.7 mt -43.2 -61.72 1.25 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.15 . . . . 0.0 109.329 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 62' ' ' ARG . . . . . 0.43 ' CG ' HD13 ' A' ' 49' ' ' LEU . 1.3 mtp-105 -47.55 -30.48 3.58 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.497 1.123 . . . . 0.0 110.295 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 63' ' ' THR . . . . . 0.44 ' N ' ' O ' ' A' ' 60' ' ' VAL . 0.9 OUTLIER -81.88 -30.6 31.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.114 . . . . 0.0 110.353 -179.932 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . 0.44 ' N ' ' O ' ' A' ' 61' ' ' LEU . 0.6 OUTLIER -78.73 -59.18 2.88 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.533 1.146 . . . . 0.0 109.286 180.0 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.4 mt -44.63 -64.99 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.476 1.11 . . . . 0.0 109.271 -179.97 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 94.3 p -52.59 -44.16 65.78 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 110.01 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -55.93 -36.52 67.08 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.437 1.086 . . . . 0.0 111.013 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 68' ' ' TYR . . . . . 0.515 ' CE2' HD11 ' A' ' 19' ' ' LEU . 34.7 m-85 -86.73 -10.93 52.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 0.779 . . . . 0.0 111.031 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 11.3 mtp -84.75 -49.83 8.13 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.509 1.131 . . . . 0.0 111.027 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -53.72 -52.22 60.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 109.291 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 5.0 tpt180 -58.5 -49.07 78.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.137 . . . . 0.0 110.271 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 72' ' ' ALA . . . . . 0.46 ' O ' ' CD2' ' A' ' 35' ' ' LEU . . . -58.36 -55.94 28.54 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 109.283 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 73' ' ' GLU . . . . . 0.403 ' O ' ' C ' ' A' ' 74' ' ' ASN . 1.9 mt-10 -46.14 -67.8 0.25 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 110.307 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . 0.403 ' C ' ' O ' ' A' ' 73' ' ' GLU . 0.3 OUTLIER -38.6 -48.75 1.48 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 109.29 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.454 ' CG2' ' HB2' ' A' ' 35' ' ' LEU . 31.9 mt -60.59 -57.9 9.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 0.0 109.308 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . 0.448 ' HG3' ' CD1' ' A' ' 35' ' ' LEU . 0.8 OUTLIER -47.74 -49.49 28.1 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.451 1.094 . . . . 0.0 109.308 179.989 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . 0.429 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -58.88 -28.44 66.14 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 109.305 179.962 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 78' ' ' TYR . . . . . 0.571 ' CE2' HD22 ' A' ' 79' ' ' LEU . 0.4 OUTLIER -88.38 -21.11 24.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 110.962 -179.944 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 79' ' ' LEU . . . . . 0.571 HD22 ' CE2' ' A' ' 78' ' ' TYR . 96.5 mt -85.61 -49.37 8.07 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.44 1.088 . . . . 0.0 109.276 -179.944 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . 0.482 ' HA ' ' CG ' ' A' ' 83' ' ' LYS . 5.0 m-20 -52.5 -32.53 40.66 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.496 1.122 . . . . 0.0 109.293 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . 0.434 ' HG3' ' N ' ' A' ' 82' ' ' GLU . 10.9 pt20 -79.65 -39.15 32.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.13 . . . . 0.0 110.257 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . 0.434 ' N ' ' HG3' ' A' ' 81' ' ' GLN . 3.2 mm-40 -70.39 -39.86 74.28 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.536 1.147 . . . . 0.0 110.333 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 83' ' ' LYS . . . . . 0.482 ' CG ' ' HA ' ' A' ' 80' ' ' ASP . 0.0 OUTLIER -71.13 -37.74 72.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 109.319 179.962 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . 0.436 ' CG ' ' HE3' ' A' ' 83' ' ' LYS . 1.3 mt-10 -62.46 -16.6 56.22 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 110.296 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . 0.404 ' O ' ' C ' ' A' ' 86' ' ' GLY . 87.7 m-20 -85.75 48.12 1.55 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.114 . . . . 0.0 109.257 -179.958 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . 0.404 ' C ' ' O ' ' A' ' 85' ' ' ASP . . . 37.47 39.52 0.54 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.562 1.164 . . . . 0.0 111.004 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 87' ' ' LYS . . . . . . . . . . . . . 8.5 mttt -121.98 -168.32 1.69 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 0.778 . . . . 0.0 109.314 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 51.8 p -43.56 133.89 4.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 0.0 110.038 179.942 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 177.38 115.96 0.46 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.552 1.158 . . . . 0.0 110.986 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 161.82 38.26 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.503 1.791 . . . . 0.0 111.042 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 65.27 140.57 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.115 . . . . 0.0 110.01 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 2.8 t -65.21 143.55 57.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.465 1.103 . . . . 0.0 109.966 -179.988 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.989 0 O-C-N 124.481 1.113 . . . . 0.0 110.982 179.992 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.021 0 N-CA-C 111.001 -0.839 . . . . 0.0 111.001 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 2.6 m -162.55 -58.35 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.472 0.748 . . . . 0.0 110.026 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 34.6 p -50.33 159.68 0.45 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.123 . . . . 0.0 109.99 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -64.43 -77.89 0.22 Allowed Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.481 1.113 . . . . 0.0 110.978 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 20.3 t 64.6 117.81 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.485 0.756 . . . . 0.0 110.009 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 67.09 132.54 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 110.032 -179.937 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 135.81 136.02 3.52 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.542 1.151 . . . . 0.0 110.968 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 1.5 pm0 -134.45 45.06 2.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 0.765 . . . . 0.0 110.338 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -60.59 -59.68 5.01 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.498 1.124 . . . . 0.0 109.338 -179.984 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -92.59 176.3 6.51 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.463 1.102 . . . . 0.0 109.969 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -68.65 -68.94 0.36 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.129 . . . . 0.0 109.33 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -56.45 -31.62 64.15 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.436 1.085 . . . . 0.0 110.014 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.404 ' O ' ' C ' ' A' ' 14' ' ' ALA . 1.4 m -46.16 -60.46 2.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.561 1.163 . . . . 0.0 110.395 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.404 ' C ' ' O ' ' A' ' 13' ' ' THR . . . -40.19 -38.2 0.73 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.541 1.15 . . . . 0.0 109.265 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . 0.417 ' O ' ' N ' ' A' ' 19' ' ' LEU . . . -67.36 -53.85 25.74 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.547 1.155 . . . . 0.0 109.31 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 25.6 t -48.82 -40.58 12.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.499 1.124 . . . . 0.0 109.285 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.83 -60.65 2.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.53 1.143 . . . . 0.0 109.297 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.467 ' CG2' ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -49.59 -30.82 5.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.535 1.147 . . . . 0.0 109.313 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.475 HD11 ' CE2' ' A' ' 68' ' ' TYR . 81.8 mt -77.37 -39.84 45.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.109 . . . . 0.0 109.305 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.07 -44.63 95.26 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 109.321 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 14.1 mmt180 -64.01 -52.02 61.5 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 110.264 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . 0.444 ' CB ' ' HB2' ' A' ' 37' ' ' CYS . . . -44.68 -55.65 5.08 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.498 1.124 . . . . 0.0 109.267 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 2.7 t -45.32 -50.49 2.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 109.304 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 0.447 ' O ' ' N ' ' A' ' 27' ' ' ALA . 72.7 mm-40 -55.1 -63.2 1.23 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.545 1.153 . . . . 0.0 110.325 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . 0.473 ' CD2' ' HD3' ' A' ' 30' ' ' ARG . 43.2 mt -45.61 -44.39 13.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 109.296 -180.0 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' ASP . . . . . 0.424 ' N ' ' HB3' ' A' ' 34' ' ' ALA . 0.4 OUTLIER -57.58 -38.37 74.73 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.501 1.125 . . . . 0.0 109.311 -179.998 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -75.32 -25.76 58.11 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 109.293 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 0.404 ' O ' ' CB ' ' A' ' 29' ' ' SER . 2.5 mm-40 -84.4 0.38 49.67 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.457 1.098 . . . . 0.0 110.297 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' SER . . . . . 0.404 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 0.7 OUTLIER 77.9 4.66 2.89 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.126 . . . . 0.0 109.991 179.988 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . 0.473 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 0.8 OUTLIER -88.46 64.6 7.57 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 110.284 -179.987 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' TYR . . . . . . . . . . . . . 28.8 m-85 -60.97 -40.36 93.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.113 . . . . 0.0 110.982 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -54.66 -18.71 4.87 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.523 1.14 . . . . 0.0 110.303 -180.0 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 10.7 mt-30 -107.62 -38.67 5.83 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.447 1.092 . . . . 0.0 110.245 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . 0.59 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -68.65 -19.67 64.42 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.501 1.125 . . . . 0.0 109.344 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . 0.48 ' CG ' ' HG3' ' A' ' 76' ' ' LYS . 2.0 tm? -70.42 -65.57 0.71 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.107 . . . . 0.0 109.296 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 36' ' ' VAL . . . . . 0.485 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 1.9 m -48.99 -49.65 15.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.431 1.082 . . . . 0.0 109.303 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 37' ' ' CYS . . . . . 0.485 ' N ' ' CG2' ' A' ' 36' ' ' VAL . 84.2 m -51.16 -59.03 4.63 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 108.317 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 38' ' ' TYR . . . . . 0.59 ' CD2' ' O ' ' A' ' 34' ' ' ALA . 1.9 m-85 -50.84 -35.57 33.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 110.998 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 2.5 mm-40 -74.56 -39.79 62.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.109 . . . . 0.0 110.341 179.94 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 40' ' ' GLU . . . . . 0.467 ' HB2' ' CG2' ' A' ' 18' ' ' VAL . 1.5 mm-40 -57.02 -41.17 78.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.556 1.16 . . . . 0.0 110.297 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -72.37 -44.88 40.74 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.486 1.116 . . . . 0.0 110.963 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 42' ' ' ILE . . . . . 0.49 ' CD1' ' O ' ' A' ' 38' ' ' TYR . 4.2 mt -55.02 -55.07 18.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.5 0.764 . . . . 0.0 109.288 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -53.53 -38.42 63.77 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 109.322 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 27.8 mtm -70.19 -47.93 59.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 0.0 111.02 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.465 HD12 ' CD1' ' A' ' 19' ' ' LEU . 5.1 mt -60.93 -49.67 76.53 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.127 . . . . 0.0 109.298 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 46' ' ' LEU . . . . . 0.407 ' C ' ' O ' ' A' ' 45' ' ' LEU . 6.9 mt -39.84 -56.59 1.74 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.448 1.092 . . . . 0.0 109.292 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 4.8 mt-30 -59.0 -37.78 77.66 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.12 . . . . 0.0 110.311 179.957 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 48' ' ' VAL . . . . . 0.463 ' N ' ' O ' ' A' ' 45' ' ' LEU . 94.4 t -63.59 -47.75 89.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.475 ' CD2' ' HG2' ' A' ' 58' ' ' ARG . 0.0 OUTLIER -58.12 -42.7 86.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.437 1.085 . . . . 0.0 109.302 -179.98 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -54.18 -28.78 42.77 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.463 1.102 . . . . 0.0 109.31 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -119.01 59.88 0.51 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.49 1.119 . . . . 0.0 110.951 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 52' ' ' THR . . . . . 0.5 ' OG1' ' CD1' ' A' ' 61' ' ' LEU . 17.3 m -116.22 -62.96 1.52 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 0.77 . . . . 0.0 110.419 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 78.07 -56.14 0.49 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 109.331 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -48.11 100.56 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 110.316 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 55' ' ' SER . . . . . . . . . . . . . 64.3 p -39.54 -48.04 1.98 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 0.0 110.048 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 5.2 m -59.92 -59.71 4.99 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.544 1.152 . . . . 0.0 109.998 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 9.8 mttt -46.58 -56.68 5.67 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 0.0 109.3 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . 0.475 ' HG2' ' CD2' ' A' ' 49' ' ' LEU . 33.8 mtt180 -45.64 -47.36 14.87 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.141 . . . . 0.0 110.318 179.957 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -54.78 -54.99 34.91 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.451 1.095 . . . . 0.0 108.264 -179.955 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 98.6 t -55.69 -53.75 33.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 109.307 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 61' ' ' LEU . . . . . 0.5 ' CD1' ' OG1' ' A' ' 52' ' ' THR . 67.0 mt -52.36 -64.09 0.93 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 109.321 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 62' ' ' ARG . . . . . 0.462 ' HG3' ' CD1' ' A' ' 49' ' ' LEU . 12.4 mtp180 -48.62 -30.36 5.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.553 1.158 . . . . 0.0 110.307 -179.965 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -76.46 -29.69 57.03 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.134 . . . . 0.0 110.441 179.934 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . 0.598 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 4.9 mtmt -81.07 -54.42 5.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.127 . . . . 0.0 109.323 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 5.0 mt -46.99 -64.16 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 109.324 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -50.92 -50.86 56.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 0.0 110.027 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -52.94 -28.71 32.98 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.543 1.152 . . . . 0.0 110.984 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 68' ' ' TYR . . . . . 0.598 ' CD2' ' O ' ' A' ' 64' ' ' LYS . 31.2 m-85 -96.44 -13.87 22.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 0.771 . . . . 0.0 110.996 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -82.07 -43.62 17.63 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 110.988 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 30.0 t70 -61.44 -43.74 98.34 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.481 1.113 . . . . 0.0 109.31 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 11.7 tpt180 -62.57 -47.07 85.47 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.521 1.138 . . . . 0.0 110.338 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -61.94 -53.2 59.01 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.523 1.139 . . . . 0.0 109.27 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 73' ' ' GLU . . . . . 0.403 ' O ' ' C ' ' A' ' 74' ' ' ASN . 8.7 mt-10 -49.38 -65.33 0.58 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.524 1.14 . . . . 0.0 110.322 -179.959 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . 0.403 ' C ' ' O ' ' A' ' 73' ' ' GLU . 0.4 OUTLIER -39.76 -51.85 2.34 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.522 1.138 . . . . 0.0 109.268 -179.989 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.498 ' O ' ' N ' ' A' ' 79' ' ' LEU . 75.3 mt -58.85 -55.17 24.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.531 1.144 . . . . 0.0 109.308 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . 0.48 ' HG3' ' CG ' ' A' ' 35' ' ' LEU . 11.7 mtpt -47.4 -52.41 16.87 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.547 1.155 . . . . 0.0 109.296 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . 0.473 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -56.43 -32.72 65.15 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.456 1.098 . . . . 0.0 109.316 179.989 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 78' ' ' TYR . . . . . . . . . . . . . 1.0 OUTLIER -83.97 -23.07 31.21 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.466 1.104 . . . . 0.0 110.97 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 79' ' ' LEU . . . . . 0.498 ' N ' ' O ' ' A' ' 75' ' ' ILE . 60.0 mt -78.78 -42.77 27.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.506 1.129 . . . . 0.0 109.307 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 4.3 t0 -56.03 -43.55 77.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 109.292 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . 0.416 ' HG3' ' N ' ' A' ' 82' ' ' GLU . 14.4 pt20 -68.78 -41.07 79.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.104 . . . . 0.0 110.302 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . 0.416 ' N ' ' HG3' ' A' ' 81' ' ' GLN . 2.3 mm-40 -70.13 -26.6 64.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 0.0 110.284 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 83' ' ' LYS . . . . . 0.419 ' N ' ' O ' ' A' ' 79' ' ' LEU . 0.1 OUTLIER -84.64 -51.24 6.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.446 1.091 . . . . 0.0 109.285 -179.998 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . 0.422 ' C ' ' N ' ' A' ' 86' ' ' GLY . 20.5 mt-10 -55.23 -53.49 55.42 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.12 . . . . 0.0 110.317 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 81.0 m-20 -44.84 -26.86 0.45 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 109.325 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . 0.447 ' O ' ' N ' ' A' ' 88' ' ' SER . . . -39.59 -41.31 1.67 Allowed Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.544 1.152 . . . . 0.0 110.957 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 87' ' ' LYS . . . . . 0.4 ' C ' ' O ' ' A' ' 86' ' ' GLY . 5.8 mttt 39.95 -98.41 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.53 0.782 . . . . 0.0 109.309 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 88' ' ' SER . . . . . 0.447 ' N ' ' O ' ' A' ' 86' ' ' GLY . 0.6 OUTLIER -62.56 115.38 4.22 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 110.016 179.998 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 134.73 -171.34 22.39 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.531 1.144 . . . . 0.0 110.996 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 173.11 15.08 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.538 1.809 . . . . 0.0 110.985 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 16.9 p -166.34 -58.36 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.44 1.087 . . . . 0.0 109.976 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -50.66 -58.19 6.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.534 1.146 . . . . 0.0 110.021 -179.984 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.991 0 O-C-N 124.484 1.115 . . . . 0.0 111.001 179.99 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.014 0 N-CA-C 110.954 -0.858 . . . . 0.0 110.954 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.4 t -68.31 -55.25 12.74 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 0.758 . . . . 0.0 109.995 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 3.7 m 63.42 160.52 0.09 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.474 1.109 . . . . 0.0 109.996 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -100.68 -173.49 29.41 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.491 1.12 . . . . 0.0 111.001 179.966 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 4.5 t -53.55 125.73 19.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.511 0.771 . . . . 0.0 109.991 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 177.6 166.34 0.65 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.562 1.164 . . . . 0.0 110.01 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -83.87 69.87 3.27 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.456 1.097 . . . . 0.0 111.029 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . 0.408 ' O ' ' C ' ' A' ' 9' ' ' ASP . 6.5 mt-30 -48.98 -23.14 1.02 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 0.764 . . . . 0.0 110.317 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . 0.408 ' C ' ' O ' ' A' ' 8' ' ' GLN . 91.2 m-20 39.8 50.27 2.28 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 109.304 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' SER . . . . . 0.436 ' O ' ' N ' ' A' ' 12' ' ' SER . 0.2 OUTLIER -115.44 178.12 4.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 110.001 -179.992 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 64.5 -78.01 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.536 1.147 . . . . 0.0 109.314 179.974 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' SER . . . . . 0.436 ' N ' ' O ' ' A' ' 10' ' ' SER . 0.1 OUTLIER -46.54 -33.19 3.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.493 1.12 . . . . 0.0 110.009 179.971 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.407 ' O ' ' C ' ' A' ' 14' ' ' ALA . 1.9 m -45.15 -59.43 2.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.112 . . . . 0.0 110.377 -179.955 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.407 ' C ' ' O ' ' A' ' 13' ' ' THR . . . -40.06 -39.81 0.95 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.148 . . . . 0.0 109.285 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . 0.431 ' O ' ' N ' ' A' ' 19' ' ' LEU . . . -66.14 -56.12 13.01 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 109.281 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 23.8 t -46.14 -41.07 4.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 0.0 109.296 -179.952 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.12 -60.31 2.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 109.292 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.474 ' CG2' ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -49.02 -29.97 3.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.124 . . . . 0.0 109.296 179.984 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.431 ' N ' ' O ' ' A' ' 15' ' ' ALA . 78.8 mt -76.59 -43.33 39.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.308 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -58.21 -49.33 77.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.109 . . . . 0.0 109.297 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.25 -52.71 64.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 110.3 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -44.01 -55.11 4.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.298 -179.958 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 2.6 t -46.16 -51.29 3.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.5 1.125 . . . . 0.0 109.257 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 0.447 ' O ' ' N ' ' A' ' 27' ' ' ALA . 8.5 mm-40 -53.56 -62.47 1.63 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.497 1.123 . . . . 0.0 110.244 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . 0.469 ' CD2' ' HD3' ' A' ' 30' ' ' ARG . 47.4 mt -46.72 -44.81 19.12 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 109.302 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' ASP . . . . . 0.431 ' OD2' ' NE ' ' A' ' 71' ' ' ARG . 0.6 OUTLIER -57.32 -35.26 69.64 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.544 1.152 . . . . 0.0 109.298 -179.995 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -81.54 -23.4 37.25 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.12 . . . . 0.0 109.313 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 0.416 ' O ' ' CB ' ' A' ' 29' ' ' SER . 3.2 mm-40 -85.36 0.01 53.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.445 1.091 . . . . 0.0 110.306 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' SER . . . . . 0.416 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 0.7 OUTLIER 78.84 0.06 2.44 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.104 . . . . 0.0 110.024 -179.956 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . 0.469 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 2.2 mtt85 -85.45 62.35 7.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 0.0 110.307 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' TYR . . . . . . . . . . . . . 30.4 m-85 -59.41 -39.65 84.13 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.513 1.133 . . . . 0.0 111.024 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' GLN . . . . . 0.411 ' HA ' ' CD1' ' A' ' 79' ' ' LEU . 0.0 OUTLIER -56.63 -18.19 11.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 110.284 -179.982 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . 0.406 ' O ' ' SG ' ' A' ' 37' ' ' CYS . 7.3 mt-30 -105.64 -35.58 7.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 110.323 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . 0.602 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -70.79 -20.65 62.57 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.478 1.111 . . . . 0.0 109.327 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . 0.463 ' HB2' ' CG2' ' A' ' 75' ' ' ILE . 2.3 tm? -67.93 -65.73 0.66 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 109.313 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 36' ' ' VAL . . . . . 0.483 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 2.0 m -48.71 -49.85 13.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.429 1.081 . . . . 0.0 109.292 179.941 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 37' ' ' CYS . . . . . 0.483 ' N ' ' CG2' ' A' ' 36' ' ' VAL . 81.6 m -51.54 -62.1 1.83 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.48 1.113 . . . . 0.0 108.334 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 38' ' ' TYR . . . . . 0.602 ' CD2' ' O ' ' A' ' 34' ' ' ALA . 3.1 m-85 -48.26 -38.78 19.52 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.462 1.101 . . . . 0.0 111.004 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 3.8 mm-40 -71.69 -41.43 68.66 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 1.129 . . . . 0.0 110.259 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 40' ' ' GLU . . . . . 0.474 ' HB2' ' CG2' ' A' ' 18' ' ' VAL . 0.9 OUTLIER -56.43 -39.68 73.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 0.0 110.36 -179.997 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . 0.428 ' CA ' HG12 ' A' ' 18' ' ' VAL . . . -73.6 -49.66 13.88 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.473 1.108 . . . . 0.0 110.99 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 42' ' ' ILE . . . . . 0.48 ' CD1' ' O ' ' A' ' 38' ' ' TYR . 5.5 mt -51.42 -56.21 6.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.465 0.744 . . . . 0.0 109.294 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 2.2 t70 -51.34 -41.09 60.34 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 0.0 109.329 -179.963 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 25.8 mtm -67.09 -48.44 68.19 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.529 1.143 . . . . 0.0 110.982 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.452 ' O ' ' N ' ' A' ' 48' ' ' VAL . 4.7 mt -59.61 -50.04 75.43 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 109.318 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 46' ' ' LEU . . . . . 0.412 ' C ' ' O ' ' A' ' 45' ' ' LEU . 6.6 mt -39.58 -55.89 1.76 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 109.298 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 5.1 mt-30 -59.56 -39.15 83.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 110.276 -179.943 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 48' ' ' VAL . . . . . 0.452 ' N ' ' O ' ' A' ' 45' ' ' LEU . 85.8 t -61.26 -43.13 95.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.479 1.112 . . . . 0.0 109.287 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.423 ' CD2' ' HG2' ' A' ' 58' ' ' ARG . 0.0 OUTLIER -61.36 -43.79 98.28 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.565 1.166 . . . . 0.0 109.353 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -47.54 -38.99 15.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.451 1.094 . . . . 0.0 109.309 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -110.73 55.21 0.51 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.48 1.112 . . . . 0.0 110.977 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 52' ' ' THR . . . . . 0.438 ' CG2' ' HB2' ' A' ' 57' ' ' LYS . 8.7 m -130.7 72.13 1.49 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.519 0.776 . . . . 0.0 110.372 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 16.0 mttm -73.74 -7.74 53.27 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.527 1.142 . . . . 0.0 109.324 179.958 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 54' ' ' GLU . . . . . 0.426 ' CB ' ' HG3' ' A' ' 57' ' ' LYS . 0.3 OUTLIER -49.53 -22.62 1.3 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.128 . . . . 0.0 110.292 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 55' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER 75.77 -63.25 0.41 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.123 . . . . 0.0 110.004 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 62.2 p -62.96 -42.81 99.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.539 1.149 . . . . 0.0 110.017 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 57' ' ' LYS . . . . . 0.438 ' HB2' ' CG2' ' A' ' 52' ' ' THR . 0.0 OUTLIER -57.36 -40.34 77.89 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.486 1.116 . . . . 0.0 109.315 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . 0.427 ' CG ' ' O ' ' A' ' 52' ' ' THR . 14.8 mtp-105 -54.13 -42.57 69.66 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.503 1.127 . . . . 0.0 110.282 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER -61.19 -54.61 42.19 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 0.0 108.309 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 89.0 t -57.31 -55.73 19.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.34 179.963 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 61' ' ' LEU . . . . . 0.452 ' O ' ' N ' ' A' ' 64' ' ' LYS . 14.5 mt -49.3 -61.96 1.8 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 109.329 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 6.3 mtp180 -49.13 -27.9 3.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 110.312 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -81.38 -28.21 34.49 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.501 1.126 . . . . 0.0 110.411 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . 0.592 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 2.4 mttt -83.6 -55.1 4.47 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 109.284 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 5.2 mt -47.72 -63.4 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.448 1.093 . . . . 0.0 109.294 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 82.6 p -53.21 -50.68 64.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 110.013 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -52.16 -27.62 23.8 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.532 1.145 . . . . 0.0 110.979 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 68' ' ' TYR . . . . . 0.592 ' CD2' ' O ' ' A' ' 64' ' ' LYS . 28.4 m-85 -95.19 -16.34 22.6 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.503 0.767 . . . . 0.0 110.979 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 17.5 mtp -79.22 -40.28 31.09 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.424 1.078 . . . . 0.0 110.988 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 47.2 t0 -60.57 -51.65 68.51 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 0.0 109.263 -179.952 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . 0.431 ' NE ' ' OD2' ' A' ' 26' ' ' ASP . 2.7 tpt180 -56.56 -47.52 79.31 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 110.31 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -57.18 -55.05 39.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 109.343 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 73' ' ' GLU . . . . . . . . . . . . . 7.4 mt-10 -48.25 -66.15 0.45 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 110.28 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 1.8 m-20 -39.52 -48.61 2.04 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.522 1.139 . . . . 0.0 109.3 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.467 ' O ' ' N ' ' A' ' 79' ' ' LEU . 48.9 mt -60.27 -64.63 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 0.0 109.304 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . 0.42 ' CB ' ' HE3' ' A' ' 77' ' ' LYS . 0.1 OUTLIER -43.44 -53.05 5.68 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 109.297 179.973 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . 0.534 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -54.64 -36.95 65.07 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 109.265 -179.984 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 78' ' ' TYR . . . . . 0.561 ' CE1' ' HG3' ' A' ' 82' ' ' GLU . 0.6 OUTLIER -80.26 -22.32 41.82 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.512 1.133 . . . . 0.0 111.004 -179.991 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 79' ' ' LEU . . . . . 0.543 HD21 ' CE2' ' A' ' 78' ' ' TYR . 94.5 mt -84.99 -35.47 21.96 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.144 . . . . 0.0 109.272 -179.956 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 20.9 m-20 -66.05 -24.48 66.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 109.334 179.957 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 13.7 pt20 -92.73 -37.56 12.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 110.299 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . 0.561 ' HG3' ' CE1' ' A' ' 78' ' ' TYR . 4.5 mm-40 -73.45 -25.86 60.68 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 110.274 -179.956 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 83' ' ' LYS . . . . . 0.456 ' HG3' ' N ' ' A' ' 84' ' ' GLU . 5.7 ptpt -64.93 -31.48 72.73 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 109.323 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . 0.456 ' N ' ' HG3' ' A' ' 83' ' ' LYS . 0.1 OUTLIER -102.92 -85.23 0.45 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.129 . . . . 0.0 110.302 -179.995 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 3.9 t70 53.62 21.38 2.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.115 . . . . 0.0 109.319 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 56.68 29.31 57.92 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.52 1.137 . . . . 0.0 111.008 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 87' ' ' LYS . . . . . . . . . . . . . 7.5 mtpt -48.85 -56.59 8.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.461 0.742 . . . . 0.0 109.286 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 58.0 m 52.66 101.27 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.461 1.101 . . . . 0.0 109.999 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . -82.47 -172.86 48.54 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.52 1.137 . . . . 0.0 110.997 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 55.77 4.07 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.515 1.797 . . . . 0.0 110.972 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 89.0 p 42.59 81.7 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.464 1.103 . . . . 0.0 110.037 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 10.0 m -70.35 122.18 19.09 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.544 1.152 . . . . 0.0 110.021 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.03 0 O-C-N 124.512 1.132 . . . . 0.0 111.024 -179.989 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.976 0 N-CA-C 110.995 -0.842 . . . . 0.0 110.995 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 25.2 p -107.79 127.76 53.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.491 0.759 . . . . 0.0 110.039 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -126.57 -58.77 1.32 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.115 . . . . 0.0 109.985 -179.95 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -161.68 109.11 0.38 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.496 1.122 . . . . 0.0 110.953 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.2 m -133.72 88.42 2.48 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.494 0.761 . . . . 0.0 110.014 179.944 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -105.5 170.36 7.93 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.523 1.139 . . . . 0.0 109.979 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -110.59 145.28 17.3 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.49 1.118 . . . . 0.0 110.968 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 30.3 mm-40 39.67 78.95 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 0.775 . . . . 0.0 110.329 179.969 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 2.3 p-10 -173.56 162.69 4.23 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.119 . . . . 0.0 109.314 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 4.7 p 65.13 154.67 0.07 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.129 . . . . 0.0 110.021 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -128.4 -86.53 0.56 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.102 . . . . 0.0 109.327 179.957 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -69.43 -32.18 70.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.117 . . . . 0.0 109.985 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 3.2 m -53.22 -58.68 6.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 110.369 -179.946 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.429 ' CB ' ' SD ' ' A' ' 44' ' ' MET . . . -45.08 -34.1 2.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.485 1.116 . . . . 0.0 109.303 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . 0.406 ' O ' ' N ' ' A' ' 19' ' ' LEU . . . -70.41 -48.36 56.47 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.11 . . . . 0.0 109.309 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 37.8 t -53.01 -40.04 35.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.448 1.092 . . . . 0.0 109.321 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.73 -60.42 2.24 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 109.299 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.424 HG12 ' N ' ' A' ' 19' ' ' LEU . 0.3 OUTLIER -49.96 -34.89 10.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.137 . . . . 0.0 109.278 -179.993 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.466 HD11 ' CE2' ' A' ' 68' ' ' TYR . 44.0 mt -71.88 -41.12 68.39 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.252 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.79 -47.07 86.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.53 1.143 . . . . 0.0 109.292 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 12.7 mmt180 -61.99 -48.96 78.01 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 110.297 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -45.04 -59.58 2.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.124 . . . . 0.0 109.311 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 63.2 t -41.78 -55.82 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.3 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 31.6 mt-10 -48.77 -57.98 5.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.142 . . . . 0.0 110.284 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . 0.467 ' CD2' ' HD3' ' A' ' 30' ' ' ARG . 36.9 mt -51.13 -43.05 61.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 109.339 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' ASP . . . . . 0.422 ' N ' ' HB3' ' A' ' 34' ' ' ALA . 1.3 t0 -59.07 -33.13 70.45 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.108 . . . . 0.0 109.287 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -85.64 -21.69 28.29 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.559 1.162 . . . . 0.0 109.297 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 0.4 ' O ' ' CB ' ' A' ' 29' ' ' SER . 3.7 mm-40 -86.22 0.32 54.01 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.534 1.146 . . . . 0.0 110.28 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' SER . . . . . 0.4 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 0.8 OUTLIER 77.95 -0.65 2.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 109.974 179.975 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . 0.467 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 0.7 OUTLIER -83.16 58.34 4.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.442 1.088 . . . . 0.0 110.293 179.972 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' TYR . . . . . . . . . . . . . 28.6 m-85 -54.62 -43.8 72.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 110.978 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -53.64 -19.88 4.56 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.119 . . . . 0.0 110.309 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . 0.465 ' HB3' ' CD1' ' A' ' 25' ' ' LEU . 1.6 mt-30 -102.35 -47.94 4.33 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 110.297 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . 0.605 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -54.67 -31.26 57.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 0.0 109.297 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . 0.463 ' HB2' ' CG2' ' A' ' 75' ' ' ILE . 3.1 tm? -67.13 -55.3 14.77 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.459 1.099 . . . . 0.0 109.268 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 36' ' ' VAL . . . . . . . . . . . . . 31.2 t -53.02 -53.64 20.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 109.284 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 99.8 m -54.44 -52.88 60.42 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.571 1.169 . . . . 0.0 108.268 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 38' ' ' TYR . . . . . 0.605 ' CD2' ' O ' ' A' ' 34' ' ' ALA . 1.6 m-85 -50.9 -43.61 59.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 110.988 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 48.8 mm-40 -60.65 -49.38 77.76 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 110.298 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 40' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -53.24 -48.8 67.91 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.457 1.098 . . . . 0.0 110.332 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . 0.403 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -60.84 -46.31 94.77 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.549 1.155 . . . . 0.0 110.958 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 42' ' ' ILE . . . . . 0.426 ' CD1' ' O ' ' A' ' 38' ' ' TYR . 5.6 mt -60.6 -55.78 22.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.545 0.791 . . . . 0.0 109.313 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 1.8 t70 -50.98 -43.98 60.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 109.327 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 44' ' ' MET . . . . . 0.429 ' SD ' ' CB ' ' A' ' 14' ' ' ALA . 28.4 mtm -64.85 -46.89 79.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.471 1.107 . . . . 0.0 110.986 179.946 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.461 ' O ' ' N ' ' A' ' 48' ' ' VAL . 5.7 mt -61.17 -49.21 78.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 0.0 109.278 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 46' ' ' LEU . . . . . 0.4 ' C ' ' O ' ' A' ' 45' ' ' LEU . 7.1 mt -40.33 -57.01 1.85 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.109 . . . . 0.0 109.277 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 3.6 mt-30 -58.39 -36.66 73.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 110.284 -179.945 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 48' ' ' VAL . . . . . 0.461 ' N ' ' O ' ' A' ' 45' ' ' LEU . 66.8 t -65.95 -51.1 64.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 0.0 109.275 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.452 ' CD2' ' HA ' ' A' ' 58' ' ' ARG . 1.1 tm? -58.5 -52.34 66.05 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.474 1.109 . . . . 0.0 109.338 179.964 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -39.63 -37.63 0.52 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 109.282 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -114.38 68.5 0.25 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.51 1.131 . . . . 0.0 111.026 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 11.5 m -137.65 76.36 1.58 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.547 0.792 . . . . 0.0 110.353 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -47.33 -31.45 3.92 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 109.322 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 54' ' ' GLU . . . . . 0.441 ' CB ' ' HB2' ' A' ' 57' ' ' LYS . 12.4 mp0 -60.24 102.77 0.19 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 110.303 -179.964 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 55' ' ' SER . . . . . . . . . . . . . 67.5 p -59.09 -34.0 71.48 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.538 1.149 . . . . 0.0 110.025 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 11.9 m -70.34 -40.92 73.83 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.487 1.117 . . . . 0.0 110.046 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 57' ' ' LYS . . . . . 0.453 ' O ' ' N ' ' A' ' 60' ' ' VAL . 0.0 OUTLIER -60.96 -56.09 25.27 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 109.286 179.984 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . 0.452 ' HA ' ' CD2' ' A' ' 49' ' ' LEU . 6.2 mtp85 -41.37 -45.41 3.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.533 1.146 . . . . 0.0 110.254 -179.939 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -55.09 -47.8 74.44 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.47 1.106 . . . . 0.0 108.327 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . 0.453 ' N ' ' O ' ' A' ' 57' ' ' LYS . 73.0 t -70.02 -53.9 21.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.457 1.098 . . . . 0.0 109.311 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 61' ' ' LEU . . . . . 0.445 ' O ' ' N ' ' A' ' 64' ' ' LYS . 25.3 mt -49.87 -65.64 0.53 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.118 . . . . 0.0 109.288 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 8.4 mtt180 -48.33 -31.01 5.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.111 . . . . 0.0 110.264 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -74.44 -30.7 62.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 0.0 110.405 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . 0.58 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 0.8 OUTLIER -78.8 -54.67 5.84 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.117 . . . . 0.0 109.302 -179.989 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 5.1 mt -48.67 -66.72 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.456 1.097 . . . . 0.0 109.291 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 57.0 p -47.82 -47.58 31.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 110.002 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -54.72 -37.37 61.33 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.497 1.123 . . . . 0.0 111.003 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 68' ' ' TYR . . . . . 0.58 ' CD2' ' O ' ' A' ' 64' ' ' LYS . 39.1 m-85 -85.9 -8.22 58.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.553 0.796 . . . . 0.0 110.985 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 11.8 mtp -88.46 -55.93 3.52 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.481 1.113 . . . . 0.0 111.055 -180.0 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 21.3 t0 -47.12 -52.29 15.76 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.274 179.951 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 17.2 tpt180 -57.94 -47.56 82.54 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.107 . . . . 0.0 110.282 -179.959 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 72' ' ' ALA . . . . . 0.415 ' O ' ' CD2' ' A' ' 35' ' ' LEU . . . -59.18 -56.67 19.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.541 1.151 . . . . 0.0 109.312 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 73' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -46.38 -63.04 1.1 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.547 1.155 . . . . 0.0 110.29 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 1.3 m-20 -39.86 -44.47 1.65 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 0.0 109.334 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.468 HG22 ' CD1' ' A' ' 79' ' ' LEU . 55.4 mt -67.85 -63.68 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 0.0 109.263 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . 0.409 ' CG ' HD13 ' A' ' 35' ' ' LEU . 0.2 OUTLIER -39.92 -51.41 2.48 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.45 1.094 . . . . 0.0 109.285 -179.96 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . 0.504 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -52.85 -46.15 67.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.124 . . . . 0.0 109.279 -179.985 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 78' ' ' TYR . . . . . 0.563 ' CE2' HD22 ' A' ' 79' ' ' LEU . 0.3 OUTLIER -69.01 -38.61 79.32 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.452 1.095 . . . . 0.0 111.0 -179.998 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 79' ' ' LEU . . . . . 0.563 HD22 ' CE2' ' A' ' 78' ' ' TYR . 56.0 mt -65.12 -12.08 47.04 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.446 1.091 . . . . 0.0 109.31 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -85.4 -36.32 20.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 109.32 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 14.6 mt-30 -78.99 -33.8 44.73 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 110.282 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . 0.476 ' CG ' ' N ' ' A' ' 83' ' ' LYS . 12.0 pt-20 -66.28 -45.93 78.76 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.522 1.139 . . . . 0.0 110.269 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 83' ' ' LYS . . . . . 0.476 ' N ' ' CG ' ' A' ' 82' ' ' GLU . 17.9 mttt -48.11 -49.09 33.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.128 . . . . 0.0 109.3 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 20.2 mt-10 -56.09 -42.23 76.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.136 . . . . 0.0 110.287 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . 0.429 ' O ' ' N ' ' A' ' 87' ' ' LYS . 42.8 m-20 -68.67 -9.53 50.7 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.298 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . 0.403 ' O ' ' C ' ' A' ' 87' ' ' LYS . . . -37.15 -31.99 0.07 OUTLIER Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.475 1.109 . . . . 0.0 111.002 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 87' ' ' LYS . . . . . 0.429 ' N ' ' O ' ' A' ' 85' ' ' ASP . 0.0 OUTLIER 39.97 49.86 2.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.449 0.735 . . . . 0.0 109.311 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 4.3 t 73.55 151.47 0.12 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 0.0 109.996 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 163.88 155.42 8.25 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.491 1.119 . . . . 0.0 110.998 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 132.32 15.33 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.453 1.765 . . . . 0.0 110.99 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -99.03 160.5 14.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.986 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 52.38 90.01 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.531 1.144 . . . . 0.0 110.052 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.017 0 O-C-N 124.514 1.134 . . . . 0.0 110.958 -179.959 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.008 0 N-CA-C 110.989 -0.845 . . . . 0.0 110.989 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 19.0 m -126.57 -55.78 1.41 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 0.782 . . . . 0.0 110.02 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 33.7 t 53.83 94.42 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 110.002 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -113.16 -103.94 2.63 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.474 1.109 . . . . 0.0 111.041 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 33.4 t 62.95 151.58 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.545 0.791 . . . . 0.0 110.004 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 4.1 m -103.46 129.3 50.58 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 0.0 110.04 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 144.17 90.35 0.11 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.47 1.106 . . . . 0.0 111.017 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 57.5 mt-30 -52.33 108.79 0.32 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 0.769 . . . . 0.0 110.281 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 7.0 m-20 -150.95 48.51 0.85 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.55 1.156 . . . . 0.0 109.266 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -43.63 117.65 1.2 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.132 . . . . 0.0 109.983 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 30.9 m-20 -112.6 -84.5 0.58 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.495 1.122 . . . . 0.0 109.329 179.943 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -40.2 -33.4 0.23 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.406 1.066 . . . . 0.0 109.988 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.435 ' O ' ' N ' ' A' ' 16' ' ' VAL . 4.4 m -43.86 -56.64 3.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.559 1.162 . . . . 0.0 110.407 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -41.64 -40.8 2.03 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.512 1.133 . . . . 0.0 109.28 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -64.66 -48.4 74.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 109.32 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.435 ' N ' ' O ' ' A' ' 13' ' ' THR . 38.5 t -54.26 -39.75 44.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 109.309 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -74.16 -59.37 2.76 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.557 1.16 . . . . 0.0 109.304 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.43 ' CG2' ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -49.65 -36.57 10.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.278 -179.998 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.495 HD11 ' CE2' ' A' ' 68' ' ' TYR . 39.2 mt -70.32 -43.81 69.55 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.129 . . . . 0.0 109.302 -179.961 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -58.61 -50.82 72.44 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 109.357 179.939 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 14.5 mmt180 -57.85 -52.09 66.93 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 1.158 . . . . 0.0 110.286 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -44.52 -59.54 2.4 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.424 1.077 . . . . 0.0 109.286 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 2.9 t -41.82 -53.66 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 109.295 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 74.9 mm-40 -52.11 -59.29 4.54 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.471 1.107 . . . . 0.0 110.306 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . 0.471 ' CD2' ' HD3' ' A' ' 30' ' ' ARG . 45.7 mt -50.08 -40.87 46.8 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.453 1.096 . . . . 0.0 109.295 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' ASP . . . . . 0.492 ' OD2' ' CZ ' ' A' ' 71' ' ' ARG . 0.6 OUTLIER -61.43 -37.85 85.01 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 109.333 179.986 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -77.96 -25.22 48.05 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.492 1.12 . . . . 0.0 109.287 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 0.41 ' O ' ' CB ' ' A' ' 29' ' ' SER . 2.7 mm-40 -84.79 0.89 49.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.132 . . . . 0.0 110.307 179.964 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' SER . . . . . 0.41 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 3.5 p 78.37 0.6 2.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.125 . . . . 0.0 109.953 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . 0.471 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 1.3 mtt85 -84.79 68.61 10.51 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.54 1.15 . . . . 0.0 110.248 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' TYR . . . . . . . . . . . . . 28.6 m-85 -65.73 -37.87 87.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 110.995 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -56.82 -20.53 23.13 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.12 . . . . 0.0 110.294 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . 0.42 ' CB ' HD11 ' A' ' 25' ' ' LEU . 10.0 mt-30 -104.97 -36.35 7.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.485 1.116 . . . . 0.0 110.332 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . 0.605 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -69.27 -22.51 63.81 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 109.305 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . 0.435 ' HB2' ' CG2' ' A' ' 75' ' ' ILE . 2.6 tm? -67.06 -64.68 0.8 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 1.112 . . . . 0.0 109.304 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 36' ' ' VAL . . . . . 0.484 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 1.8 m -51.34 -49.65 30.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 0.0 109.275 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 37' ' ' CYS . . . . . 0.484 ' N ' ' CG2' ' A' ' 36' ' ' VAL . 75.0 m -51.38 -58.13 7.07 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 108.309 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 38' ' ' TYR . . . . . 0.605 ' CD2' ' O ' ' A' ' 34' ' ' ALA . 2.5 m-85 -52.24 -39.74 60.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 0.0 110.981 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 5.2 mm-40 -69.16 -44.45 72.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.094 . . . . 0.0 110.278 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 40' ' ' GLU . . . . . 0.44 ' CG ' ' O ' ' A' ' 36' ' ' VAL . 1.9 mt-10 -54.01 -44.24 70.73 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.127 . . . . 0.0 110.305 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -68.28 -55.16 13.51 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.5 1.125 . . . . 0.0 111.028 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 42' ' ' ILE . . . . . 0.496 ' CD1' ' O ' ' A' ' 38' ' ' TYR . 5.9 mt -46.13 -57.0 1.01 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.532 0.783 . . . . 0.0 109.305 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -49.98 -47.31 52.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 109.323 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 44' ' ' MET . . . . . 0.402 ' O ' ' CG2' ' A' ' 48' ' ' VAL . 30.9 mtm -62.91 -48.35 79.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.109 . . . . 0.0 110.963 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.48 ' O ' ' N ' ' A' ' 48' ' ' VAL . 15.2 mt -60.51 -53.45 57.43 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 0.0 109.236 -179.941 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 46' ' ' LEU . . . . . . . . . . . . . 6.1 mt -40.57 -56.65 2.04 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.517 1.135 . . . . 0.0 109.25 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 1.5 mt-30 -56.56 -35.33 68.04 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.501 1.126 . . . . 0.0 110.287 -179.956 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 48' ' ' VAL . . . . . 0.48 ' N ' ' O ' ' A' ' 45' ' ' LEU . 42.4 t -68.19 -50.6 56.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.148 . . . . 0.0 109.296 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.471 ' CD2' ' HG2' ' A' ' 58' ' ' ARG . 1.0 OUTLIER -55.07 -50.76 68.33 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 0.0 109.303 -179.961 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.402 ' C ' ' O ' ' A' ' 49' ' ' LEU . 0.1 OUTLIER -39.71 -52.12 2.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.272 179.934 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -96.44 54.23 1.5 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.535 1.147 . . . . 0.0 111.004 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 52' ' ' THR . . . . . 0.501 ' O ' ' CD ' ' A' ' 58' ' ' ARG . 48.1 m -137.66 91.41 2.59 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.528 0.781 . . . . 0.0 110.404 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 53' ' ' LYS . . . . . 0.442 ' O ' ' N ' ' A' ' 55' ' ' SER . 0.0 OUTLIER -65.12 -36.5 84.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 0.0 109.272 -179.971 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -42.47 96.31 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.553 1.158 . . . . 0.0 110.28 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 55' ' ' SER . . . . . 0.442 ' N ' ' O ' ' A' ' 53' ' ' LYS . 3.4 t -46.33 -43.58 16.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.126 . . . . 0.0 109.992 -180.0 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 20.2 p -64.15 -62.2 1.77 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.468 1.105 . . . . 0.0 110.019 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -45.08 -42.26 8.53 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.493 1.121 . . . . 0.0 109.329 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . 0.501 ' CD ' ' O ' ' A' ' 52' ' ' THR . 0.1 OUTLIER -57.12 -57.12 13.99 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 110.273 -179.997 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -47.1 -45.83 22.42 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.11 . . . . 0.0 108.27 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . 0.424 ' O ' ' N ' ' A' ' 64' ' ' LYS . 40.4 t -64.7 -64.97 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.109 . . . . 0.0 109.305 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 61' ' ' LEU . . . . . 0.456 ' O ' ' N ' ' A' ' 64' ' ' LYS . 31.7 mt -41.54 -66.8 0.31 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.541 1.15 . . . . 0.0 109.293 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 2.7 mtt-85 -45.28 -33.67 2.53 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 110.291 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 63' ' ' THR . . . . . 0.419 ' N ' ' O ' ' A' ' 60' ' ' VAL . 1.0 OUTLIER -78.54 -34.29 47.28 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 110.42 -179.996 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . 0.568 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 0.0 OUTLIER -75.11 -51.77 12.66 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.144 . . . . 0.0 109.318 179.972 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . 0.489 ' N ' ' CG ' ' A' ' 64' ' ' LYS . 2.8 mt -52.33 -64.24 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.552 1.157 . . . . 0.0 109.277 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 59.8 p -51.82 -44.95 63.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.46 1.1 . . . . 0.0 110.059 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -55.97 -33.03 59.97 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.499 1.124 . . . . 0.0 111.004 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 68' ' ' TYR . . . . . 0.568 ' CD2' ' O ' ' A' ' 64' ' ' LYS . 27.8 m-85 -89.96 -6.09 56.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 0.779 . . . . 0.0 111.017 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 14.8 mtp -89.95 -44.66 9.74 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.558 1.162 . . . . 0.0 110.976 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 13.9 t0 -56.23 -43.18 78.35 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 109.247 -179.929 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . 0.492 ' CZ ' ' OD2' ' A' ' 26' ' ' ASP . 4.6 tpt180 -66.31 -44.13 84.29 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.468 1.105 . . . . 0.0 110.329 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 72' ' ' ALA . . . . . 0.425 ' O ' ' CD2' ' A' ' 35' ' ' LEU . . . -59.29 -49.93 75.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 0.0 109.316 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 73' ' ' GLU . . . . . 0.4 ' O ' ' C ' ' A' ' 74' ' ' ASN . 2.5 mt-10 -54.07 -65.83 0.5 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.525 1.141 . . . . 0.0 110.286 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . 0.4 ' C ' ' O ' ' A' ' 73' ' ' GLU . 0.3 OUTLIER -40.38 -42.34 1.56 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.111 . . . . 0.0 109.301 -179.997 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.471 ' O ' ' N ' ' A' ' 79' ' ' LEU . 48.4 mt -65.14 -61.82 1.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 109.286 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -47.7 -50.99 23.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.536 1.147 . . . . 0.0 109.295 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . 0.485 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -54.91 -29.19 55.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.479 1.112 . . . . 0.0 109.332 179.994 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 78' ' ' TYR . . . . . 0.565 ' CE2' HD22 ' A' ' 79' ' ' LEU . 0.4 OUTLIER -89.76 -25.19 21.26 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.125 . . . . 0.0 110.979 179.992 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 79' ' ' LEU . . . . . 0.565 HD22 ' CE2' ' A' ' 78' ' ' TYR . 97.6 mt -78.97 -40.97 30.35 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.557 1.161 . . . . 0.0 109.284 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -59.42 -41.18 88.94 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.489 1.118 . . . . 0.0 109.297 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . 0.415 ' HG3' ' N ' ' A' ' 82' ' ' GLU . 19.7 pt20 -75.81 -42.09 50.93 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 110.308 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . 0.56 ' HG3' ' CE1' ' A' ' 78' ' ' TYR . 2.8 mm-40 -57.06 -31.11 64.87 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 110.292 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 83' ' ' LYS . . . . . . . . . . . . . 17.0 mttt -82.46 -16.7 47.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.279 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -103.91 19.69 19.54 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.504 1.127 . . . . 0.0 110.322 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 20.4 p-10 -80.97 3.03 24.32 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.322 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . 0.405 ' O ' ' C ' ' A' ' 87' ' ' LYS . . . -51.23 -28.85 20.45 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.506 1.129 . . . . 0.0 111.022 179.966 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 87' ' ' LYS . . . . . 0.405 ' C ' ' O ' ' A' ' 86' ' ' GLY . 6.5 mmmm 40.18 89.48 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.462 0.743 . . . . 0.0 109.301 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -44.16 126.31 4.98 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.976 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . -167.16 -144.63 4.19 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.463 1.102 . . . . 0.0 111.014 179.951 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 72.69 4.55 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.442 1.759 . . . . 0.0 110.975 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 69.4 m -114.74 154.48 28.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.122 . . . . 0.0 110.013 179.955 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 36.1 m 43.25 74.95 0.1 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.469 1.106 . . . . 0.0 109.983 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.992 0 O-C-N 124.516 1.135 . . . . 0.0 110.978 -179.988 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.978 0 N-CA-C 110.978 -0.849 . . . . 0.0 110.978 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -179.12 139.28 0.15 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 0.767 . . . . 0.0 109.981 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 52.4 p -85.32 151.37 24.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 110.054 179.95 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 81.38 -144.54 24.61 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.519 1.137 . . . . 0.0 110.975 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 30.2 t -163.32 95.77 0.85 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.472 0.748 . . . . 0.0 109.975 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 67.42 152.77 0.08 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.455 1.097 . . . . 0.0 109.987 179.957 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -62.24 -62.18 5.89 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.489 1.118 . . . . 0.0 110.959 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 57.7 mt-30 52.74 102.65 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 0.734 . . . . 0.0 110.331 -179.956 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 48.8 m-20 -165.74 50.22 0.09 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 0.0 109.273 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -114.51 -174.02 2.4 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.534 1.146 . . . . 0.0 110.013 179.972 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -78.4 -74.84 0.25 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 0.0 109.32 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -52.61 -22.49 5.1 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.484 1.115 . . . . 0.0 110.004 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.451 ' O ' ' N ' ' A' ' 16' ' ' VAL . 1.2 m -54.77 -61.78 2.09 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.481 1.113 . . . . 0.0 110.387 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.447 ' CB ' ' SD ' ' A' ' 44' ' ' MET . . . -41.46 -38.3 1.24 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.117 . . . . 0.0 109.272 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . 0.421 ' HB1' ' CB ' ' A' ' 44' ' ' MET . . . -65.53 -49.38 69.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.458 1.099 . . . . 0.0 109.281 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.451 ' N ' ' O ' ' A' ' 13' ' ' THR . 41.0 t -50.86 -38.63 17.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.508 1.13 . . . . 0.0 109.309 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -77.27 -58.71 3.12 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.528 1.143 . . . . 0.0 109.3 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.444 ' CG2' ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -47.81 -39.09 7.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.549 1.156 . . . . 0.0 109.332 179.972 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.571 HD11 ' CE2' ' A' ' 68' ' ' TYR . 86.8 mt -68.33 -49.67 58.71 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.138 . . . . 0.0 109.289 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.96 -50.44 61.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.123 . . . . 0.0 109.298 -179.941 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 10.1 mmt85 -59.4 -55.07 39.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 110.276 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -40.33 -59.93 1.19 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.491 1.119 . . . . 0.0 109.335 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 53.9 t -41.44 -51.18 0.75 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.144 . . . . 0.0 109.286 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 0.444 ' O ' ' N ' ' A' ' 27' ' ' ALA . 36.3 mt-10 -54.33 -61.18 2.47 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 110.289 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . 0.473 ' CD2' ' HD3' ' A' ' 30' ' ' ARG . 44.5 mt -49.34 -39.5 31.85 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.494 1.121 . . . . 0.0 109.306 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' ASP . . . . . 0.423 ' N ' ' HB2' ' A' ' 34' ' ' ALA . 0.5 OUTLIER -63.69 -31.1 72.17 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.535 1.147 . . . . 0.0 109.285 -179.964 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.444 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -88.38 -20.31 25.46 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 109.289 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 0.421 ' O ' ' CB ' ' A' ' 29' ' ' SER . 3.3 mm-40 -86.81 0.83 54.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 110.283 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' SER . . . . . 0.421 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 1.4 p 79.52 0.62 2.23 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.122 . . . . 0.0 110.013 -179.966 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . 0.473 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 8.7 mtt-85 -86.74 57.02 4.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.561 1.163 . . . . 0.0 110.305 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' TYR . . . . . . . . . . . . . 41.1 m-85 -56.16 -31.51 63.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 111.036 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -64.98 -18.3 65.17 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.506 1.129 . . . . 0.0 110.289 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . 0.449 ' OE1' ' NH1' ' A' ' 30' ' ' ARG . 9.4 mt-30 -106.1 -33.4 7.88 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 110.339 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . 0.578 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -71.02 -20.49 62.39 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.437 1.085 . . . . 0.0 109.287 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . 0.475 ' CD1' ' HG3' ' A' ' 76' ' ' LYS . 3.2 tm? -70.99 -62.1 1.52 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 0.0 109.306 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 36' ' ' VAL . . . . . 0.479 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 1.5 m -51.37 -48.58 33.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.138 . . . . 0.0 109.29 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 37' ' ' CYS . . . . . 0.479 ' N ' ' CG2' ' A' ' 36' ' ' VAL . 86.1 m -54.47 -54.31 42.67 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.56 1.162 . . . . 0.0 108.246 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 38' ' ' TYR . . . . . 0.578 ' CD2' ' O ' ' A' ' 34' ' ' ALA . 1.2 m-85 -53.83 -39.31 65.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.146 . . . . 0.0 111.011 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 12.2 mm-40 -70.72 -42.25 70.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.56 1.162 . . . . 0.0 110.303 -179.972 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 40' ' ' GLU . . . . . 0.444 ' HB2' ' CG2' ' A' ' 18' ' ' VAL . 0.9 OUTLIER -55.15 -41.55 71.95 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 110.266 179.989 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . 0.408 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -72.51 -51.83 11.54 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.506 1.129 . . . . 0.0 111.0 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 42' ' ' ILE . . . . . 0.497 ' CD1' ' O ' ' A' ' 38' ' ' TYR . 6.0 mt -48.4 -50.09 12.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.523 0.778 . . . . 0.0 109.289 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 2.9 t0 -57.03 -43.93 82.41 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.13 . . . . 0.0 109.285 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 44' ' ' MET . . . . . 0.447 ' SD ' ' CB ' ' A' ' 14' ' ' ALA . 24.8 mtm -63.72 -46.64 84.5 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.538 1.149 . . . . 0.0 110.978 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.465 ' O ' ' N ' ' A' ' 48' ' ' VAL . 5.7 mt -62.12 -50.24 72.7 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.464 1.103 . . . . 0.0 109.277 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 46' ' ' LEU . . . . . 0.406 ' C ' ' O ' ' A' ' 45' ' ' LEU . 6.7 mt -39.68 -58.55 1.3 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 0.0 109.282 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 4.1 mt-30 -57.56 -36.57 71.83 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.519 1.137 . . . . 0.0 110.244 -179.947 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 48' ' ' VAL . . . . . 0.465 ' N ' ' O ' ' A' ' 45' ' ' LEU . 46.9 t -65.42 -64.55 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.467 1.104 . . . . 0.0 109.305 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.467 ' CD2' ' HG2' ' A' ' 58' ' ' ARG . 1.1 tm? -45.88 -53.12 10.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 0.0 109.287 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -40.78 -48.06 2.97 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.512 1.132 . . . . 0.0 109.261 -179.966 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -98.57 45.95 1.57 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.493 1.121 . . . . 0.0 111.013 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 52' ' ' THR . . . . . 0.434 ' O ' ' CD ' ' A' ' 58' ' ' ARG . 53.4 m -130.95 104.79 7.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 0.781 . . . . 0.0 110.393 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 15.2 mttp -79.41 -33.67 42.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 109.32 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 54' ' ' GLU . . . . . 0.403 ' CB ' ' HB2' ' A' ' 57' ' ' LYS . 0.2 OUTLIER -47.38 100.31 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.474 1.109 . . . . 0.0 110.278 -179.997 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 55' ' ' SER . . . . . . . . . . . . . 91.8 p -47.04 -44.33 20.53 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.454 1.096 . . . . 0.0 110.027 179.94 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -63.08 -50.67 69.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.151 . . . . 0.0 110.018 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 57' ' ' LYS . . . . . 0.403 ' HB2' ' CB ' ' A' ' 54' ' ' GLU . 1.9 mttp -56.07 -43.36 77.91 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.467 1.104 . . . . 0.0 109.292 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . 0.467 ' HG2' ' CD2' ' A' ' 49' ' ' LEU . 0.1 OUTLIER -60.46 -47.38 86.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.527 1.142 . . . . 0.0 110.29 -179.999 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -54.53 -52.03 63.31 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 108.279 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . 0.415 ' O ' ' N ' ' A' ' 64' ' ' LYS . 84.6 t -63.85 -59.67 3.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.317 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 61' ' ' LEU . . . . . 0.449 ' O ' ' N ' ' A' ' 64' ' ' LYS . 19.1 mt -45.38 -65.61 0.51 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 0.0 109.301 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 51.5 mtt-85 -47.65 -31.04 4.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.518 1.136 . . . . 0.0 110.298 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -78.53 -31.33 47.5 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.552 1.157 . . . . 0.0 110.422 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . 0.596 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 3.6 mtmm -77.94 -54.57 6.15 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.489 1.118 . . . . 0.0 109.311 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.7 mt -45.82 -67.46 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 109.3 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 8.8 t -54.76 -43.72 72.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.453 1.096 . . . . 0.0 109.974 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -54.72 -24.84 34.18 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.496 1.122 . . . . 0.0 111.009 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 68' ' ' TYR . . . . . 0.596 ' CD2' ' O ' ' A' ' 64' ' ' LYS . 36.8 m-85 -99.68 -11.74 20.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.481 0.753 . . . . 0.0 111.027 179.954 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 12.6 mtp -83.93 -48.37 10.06 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.462 1.101 . . . . 0.0 110.998 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 39.1 t0 -51.94 -50.09 61.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 109.302 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 17.0 tpt180 -62.39 -48.37 80.04 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.514 1.134 . . . . 0.0 110.28 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 72' ' ' ALA . . . . . 0.452 ' O ' ' CD2' ' A' ' 35' ' ' LEU . . . -54.7 -49.87 69.66 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 0.0 109.273 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 73' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -55.94 -64.72 0.77 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.471 1.107 . . . . 0.0 110.266 -179.955 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 1.8 m-20 -40.7 -31.74 0.18 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.46 1.1 . . . . 0.0 109.312 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.463 ' CG2' HD11 ' A' ' 79' ' ' LEU . 62.4 mt -79.39 -60.09 2.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.136 . . . . 0.0 109.305 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . 0.475 ' HG3' ' CD1' ' A' ' 35' ' ' LEU . 1.2 mtmt -46.06 -47.71 17.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.297 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . 0.54 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -56.23 -35.34 67.25 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 109.318 -179.985 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 78' ' ' TYR . . . . . 0.551 ' CZ ' ' OE1' ' A' ' 82' ' ' GLU . 0.1 OUTLIER -81.14 -36.68 29.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.465 1.103 . . . . 0.0 110.994 -179.997 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 79' ' ' LEU . . . . . 0.529 HD21 ' CE2' ' A' ' 78' ' ' TYR . 55.8 mt -71.25 -21.86 62.05 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.517 1.136 . . . . 0.0 109.289 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 2.7 t0 -86.46 -18.2 32.3 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.529 1.143 . . . . 0.0 109.277 -179.958 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 2.0 pt20 -96.44 -31.36 12.86 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.472 1.107 . . . . 0.0 110.276 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . 0.551 ' OE1' ' CZ ' ' A' ' 78' ' ' TYR . 15.4 pt-20 -67.68 -45.56 74.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 110.302 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 83' ' ' LYS . . . . . 0.422 ' N ' ' CG ' ' A' ' 82' ' ' GLU . 0.0 OUTLIER -45.45 -55.75 5.78 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.483 1.115 . . . . 0.0 109.286 -179.947 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 3.5 mt-10 -52.18 -47.37 65.55 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.542 1.151 . . . . 0.0 110.291 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . 0.407 ' OD2' ' O ' ' A' ' 82' ' ' GLU . 0.0 OUTLIER -60.19 -15.66 26.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 109.262 -179.97 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . 0.436 ' O ' ' N ' ' A' ' 88' ' ' SER . . . -48.18 -24.34 3.39 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.475 1.109 . . . . 0.0 111.008 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 87' ' ' LYS . . . . . 0.42 ' C ' ' O ' ' A' ' 86' ' ' GLY . 7.3 mtmt 39.16 -98.5 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.516 0.774 . . . . 0.0 109.357 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 88' ' ' SER . . . . . 0.436 ' N ' ' O ' ' A' ' 86' ' ' GLY . 3.9 m 50.1 -176.18 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 109.973 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . -76.81 159.0 49.17 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.477 1.111 . . . . 0.0 110.986 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 171.79 17.64 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.498 1.788 . . . . 0.0 110.998 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 29.8 m 54.39 96.15 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.462 1.101 . . . . 0.0 109.964 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 2.9 m 61.67 127.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.553 1.158 . . . . 0.0 110.033 179.968 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.02 0 O-C-N 124.472 1.108 . . . . 0.0 110.993 -179.999 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.075 0 N-CA-C 110.989 -0.844 . . . . 0.0 110.989 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 31.4 t 65.47 140.91 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.581 0.812 . . . . 0.0 110.008 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -93.13 -57.86 2.49 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.978 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -130.13 109.7 0.96 Allowed Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.496 1.123 . . . . 0.0 110.989 -179.953 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 5.2 t -176.53 145.63 0.57 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 0.764 . . . . 0.0 109.983 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 55.6 m -124.02 88.65 2.94 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.462 1.101 . . . . 0.0 109.975 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -166.95 99.83 0.16 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.49 1.119 . . . . 0.0 110.983 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -39.65 112.56 0.27 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.463 0.743 . . . . 0.0 110.321 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . 0.404 ' O ' ' O ' ' A' ' 10' ' ' SER . 0.2 OUTLIER -154.5 172.46 17.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.537 1.148 . . . . 0.0 109.273 179.999 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' SER . . . . . 0.494 ' CB ' ' HB ' ' A' ' 13' ' ' THR . 0.6 OUTLIER 44.33 -168.31 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 109.979 179.983 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 3.3 m-20 -99.47 -80.53 0.47 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 109.283 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -56.04 -17.83 7.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.132 . . . . 0.0 110.012 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.494 ' HB ' ' CB ' ' A' ' 10' ' ' SER . 1.3 m -60.28 -59.1 5.94 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.459 1.099 . . . . 0.0 110.378 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -45.95 -34.46 3.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.478 1.111 . . . . 0.0 109.295 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . 0.415 ' O ' ' N ' ' A' ' 19' ' ' LEU . . . -70.07 -50.21 43.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.112 . . . . 0.0 109.332 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 38.9 t -50.09 -38.96 15.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.441 1.088 . . . . 0.0 109.298 179.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -75.12 -59.35 2.78 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.108 . . . . 0.0 109.309 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.457 ' CG2' ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -49.38 -31.83 5.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.464 1.103 . . . . 0.0 109.276 179.995 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.531 HD13 ' CE2' ' A' ' 68' ' ' TYR . 76.1 mt -76.41 -43.33 40.81 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.117 . . . . 0.0 109.271 -179.935 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.57 -47.82 82.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.44 1.087 . . . . 0.0 109.339 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.02 -55.67 26.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 110.293 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . 0.456 ' CB ' ' HB2' ' A' ' 37' ' ' CYS . . . -39.99 -57.54 1.61 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.535 1.147 . . . . 0.0 109.317 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 2.9 t -43.01 -53.82 0.85 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.475 1.109 . . . . 0.0 109.285 -179.963 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 0.449 ' O ' ' N ' ' A' ' 27' ' ' ALA . 80.5 mm-40 -51.55 -62.04 1.87 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.44 1.087 . . . . 0.0 110.324 179.946 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . 0.466 ' CD2' ' HD3' ' A' ' 30' ' ' ARG . 49.1 mt -46.2 -45.37 16.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 109.32 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -57.0 -36.33 70.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 109.28 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.449 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -81.5 -21.07 38.91 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.534 1.146 . . . . 0.0 109.325 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 0.412 ' O ' ' CB ' ' A' ' 29' ' ' SER . 2.9 mm-40 -86.65 0.63 54.16 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.12 . . . . 0.0 110.291 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' SER . . . . . 0.412 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 0.7 OUTLIER 78.66 1.17 2.55 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.49 1.119 . . . . 0.0 110.03 -179.962 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . 0.466 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 7.6 mtt-85 -86.4 55.95 3.78 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.518 1.136 . . . . 0.0 110.304 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' TYR . . . . . . . . . . . . . 50.2 m-85 -55.3 -30.04 59.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.122 . . . . 0.0 111.006 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -66.3 -18.55 65.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.117 . . . . 0.0 110.258 -179.91 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . 0.419 ' CB ' HD11 ' A' ' 25' ' ' LEU . 16.4 mt-30 -106.02 -32.76 8.14 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 0.0 110.29 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . 0.603 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -71.91 -21.28 61.65 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.468 1.105 . . . . 0.0 109.335 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . 0.48 ' CD1' ' HG3' ' A' ' 76' ' ' LYS . 3.2 tm? -69.37 -62.19 1.48 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.135 . . . . 0.0 109.263 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 36' ' ' VAL . . . . . 0.484 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 1.6 m -51.61 -49.08 35.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 0.0 109.29 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 37' ' ' CYS . . . . . 0.484 ' N ' ' CG2' ' A' ' 36' ' ' VAL . 83.7 m -54.03 -57.57 10.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 108.279 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 38' ' ' TYR . . . . . 0.603 ' CD2' ' O ' ' A' ' 34' ' ' ALA . 1.8 m-85 -50.95 -39.55 55.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 0.0 110.997 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 3.1 mm-40 -71.95 -40.54 68.61 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 110.298 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 40' ' ' GLU . . . . . 0.457 ' HB2' ' CG2' ' A' ' 18' ' ' VAL . 1.0 OUTLIER -55.05 -44.86 75.12 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 110.296 179.983 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . 0.42 ' CA ' HG12 ' A' ' 18' ' ' VAL . . . -71.38 -43.84 53.2 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.522 1.139 . . . . 0.0 111.018 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 42' ' ' ILE . . . . . 0.492 ' CD1' ' O ' ' A' ' 38' ' ' TYR . 4.7 mt -55.02 -55.89 13.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.52 0.777 . . . . 0.0 109.336 179.955 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -53.89 -37.05 63.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.322 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 28.8 mtm -70.94 -44.72 65.53 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.469 1.106 . . . . 0.0 111.007 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.47 ' O ' ' N ' ' A' ' 48' ' ' VAL . 5.2 mt -65.23 -48.38 73.53 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.134 . . . . 0.0 109.291 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 46' ' ' LEU . . . . . 0.408 ' C ' ' O ' ' A' ' 45' ' ' LEU . 7.0 mt -39.41 -57.45 1.41 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.559 1.162 . . . . 0.0 109.275 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 3.0 mt-30 -57.79 -38.12 74.94 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.513 1.133 . . . . 0.0 110.289 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 48' ' ' VAL . . . . . 0.47 ' N ' ' O ' ' A' ' 45' ' ' LEU . 64.9 t -65.2 -51.79 60.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 0.0 109.262 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.439 ' CD2' ' HG2' ' A' ' 58' ' ' ARG . 1.3 tm? -56.54 -52.57 64.27 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 109.338 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 14.8 mmtt -45.39 -27.11 0.63 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.521 1.138 . . . . 0.0 109.27 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . 0.411 ' N ' ' C ' ' A' ' 49' ' ' LEU . . . -125.97 63.95 0.58 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.536 1.148 . . . . 0.0 110.963 -179.942 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 14.2 m -115.46 -43.15 3.07 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.498 0.763 . . . . 0.0 110.378 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 53' ' ' LYS . . . . . 0.415 ' O ' ' N ' ' A' ' 55' ' ' SER . 0.7 OUTLIER 70.51 -60.5 0.49 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.539 1.149 . . . . 0.0 109.297 -179.966 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 54' ' ' GLU . . . . . 0.423 ' CB ' ' HB2' ' A' ' 57' ' ' LYS . 0.2 OUTLIER -42.46 97.54 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.536 1.148 . . . . 0.0 110.287 -179.973 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 55' ' ' SER . . . . . 0.415 ' N ' ' O ' ' A' ' 53' ' ' LYS . 58.2 p -42.28 -39.97 2.29 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 0.0 110.032 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 56' ' ' SER . . . . . 0.431 ' O ' ' N ' ' A' ' 59' ' ' CYS . 10.6 m -70.45 -64.18 0.95 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.454 1.096 . . . . 0.0 110.005 179.957 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 57' ' ' LYS . . . . . 0.423 ' HB2' ' CB ' ' A' ' 54' ' ' GLU . 5.3 mttt -39.42 -51.51 2.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 109.326 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . 0.439 ' HG2' ' CD2' ' A' ' 49' ' ' LEU . 0.7 OUTLIER -50.48 -47.03 57.23 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.516 1.135 . . . . 0.0 110.301 -179.972 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.431 ' N ' ' O ' ' A' ' 56' ' ' SER . 0.5 OUTLIER -54.28 -42.53 70.1 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 108.302 179.976 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 97.4 t -71.71 -53.71 19.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 109.268 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 61' ' ' LEU . . . . . 0.446 ' O ' ' N ' ' A' ' 64' ' ' LYS . 14.5 mt -52.11 -62.81 1.4 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.293 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 62' ' ' ARG . . . . . 0.419 ' NH1' HD11 ' A' ' 49' ' ' LEU . 2.7 mtt85 -48.63 -29.78 4.71 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.119 . . . . 0.0 110.321 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -76.26 -30.42 57.83 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.492 1.12 . . . . 0.0 110.378 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . 0.589 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 0.7 OUTLIER -78.9 -56.22 4.56 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.137 . . . . 0.0 109.299 -179.992 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.6 mt -46.96 -66.23 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.47 1.106 . . . . 0.0 109.33 -179.968 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 94.7 p -52.45 -47.52 66.39 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.127 . . . . 0.0 109.946 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -55.06 -27.4 45.42 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.472 1.108 . . . . 0.0 110.993 -179.963 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 68' ' ' TYR . . . . . 0.589 ' CD2' ' O ' ' A' ' 64' ' ' LYS . 29.2 m-85 -94.68 -11.41 29.26 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.503 0.766 . . . . 0.0 110.999 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 21.5 mtp -85.63 -53.82 4.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 111.021 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 9.5 t70 -44.84 -47.4 11.05 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.559 1.162 . . . . 0.0 109.3 -180.0 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 10.9 tpt180 -64.3 -48.8 74.26 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 110.288 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 72' ' ' ALA . . . . . 0.462 ' O ' ' CD2' ' A' ' 35' ' ' LEU . . . -55.63 -45.18 77.59 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.311 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 73' ' ' GLU . . . . . 0.416 ' O ' ' N ' ' A' ' 75' ' ' ILE . 1.9 mt-10 -59.23 -68.42 0.28 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 0.0 110.279 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -40.35 -30.22 0.1 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.419 1.074 . . . . 0.0 109.327 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.468 ' O ' ' N ' ' A' ' 78' ' ' TYR . 62.3 mt -78.0 -61.24 1.77 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.445 1.091 . . . . 0.0 109.281 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . 0.48 ' HG3' ' CD1' ' A' ' 35' ' ' LEU . 2.4 mtmt -48.64 -44.48 37.48 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 109.272 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . 0.55 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -60.23 -27.48 67.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.412 1.07 . . . . 0.0 109.332 -179.985 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 78' ' ' TYR . . . . . 0.562 ' CD1' ' O ' ' A' ' 78' ' ' TYR . 0.1 OUTLIER -90.19 -30.69 17.43 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 0.0 110.967 -179.981 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 79' ' ' LEU . . . . . 0.503 HD23 ' CE2' ' A' ' 78' ' ' TYR . 48.6 mt -78.11 -24.26 47.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 -179.957 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -86.12 -26.56 25.17 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 109.266 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 5.5 pt20 -87.0 -36.26 18.33 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.5 1.125 . . . . 0.0 110.269 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . 0.523 ' OE1' ' CE1' ' A' ' 78' ' ' TYR . 11.5 pt-20 -62.02 -42.96 99.73 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.548 1.155 . . . . 0.0 110.312 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 83' ' ' LYS . . . . . 0.415 ' N ' ' HG3' ' A' ' 82' ' ' GLU . 0.7 OUTLIER -62.82 -22.11 66.4 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 109.287 -179.995 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . 0.402 ' C ' ' N ' ' A' ' 86' ' ' GLY . 0.2 OUTLIER -88.42 16.02 7.03 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.109 . . . . 0.0 110.24 -179.959 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 20.8 t70 -48.46 -24.35 1.24 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 109.282 -179.948 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . 0.402 ' N ' ' C ' ' A' ' 84' ' ' GLU . . . 99.43 26.03 8.97 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.47 1.106 . . . . 0.0 111.023 179.959 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 87' ' ' LYS . . . . . . . . . . . . . 16.4 mttp -103.83 -71.65 0.73 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.525 0.78 . . . . 0.0 109.318 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 47.6 p -142.51 147.32 35.81 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.506 1.129 . . . . 0.0 110.0 179.978 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 167.47 -170.9 41.9 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.478 1.111 . . . . 0.0 110.987 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 176.57 9.74 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.496 1.787 . . . . 0.0 111.038 179.951 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 1.7 t 59.07 170.62 0.07 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.542 1.151 . . . . 0.0 110.023 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -157.16 84.5 0.93 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 109.957 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.037 0 O-C-N 124.488 1.117 . . . . 0.0 110.948 -179.963 . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.025 0 N-CA-C 110.976 -0.849 . . . . 0.0 110.976 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 16.4 p -59.49 -58.8 7.04 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.551 0.795 . . . . 0.0 110.016 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 48.29 90.83 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 110.02 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 44.98 -120.07 3.61 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.511 1.132 . . . . 0.0 111.002 179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 14.5 t 63.95 80.47 0.23 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.489 0.758 . . . . 0.0 109.976 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 41.44 83.84 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 109.969 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -107.36 -56.96 0.6 Allowed Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.529 1.143 . . . . 0.0 111.011 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -39.2 113.7 0.34 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.451 0.736 . . . . 0.0 110.275 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 60.2 m-20 -166.07 59.95 0.1 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 109.293 179.951 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 78.1 p -39.26 152.07 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.52 1.137 . . . . 0.0 109.972 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER 71.16 -68.01 0.23 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.502 1.126 . . . . 0.0 109.29 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -49.98 -24.25 2.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.486 1.116 . . . . 0.0 110.001 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.403 ' O ' ' N ' ' A' ' 16' ' ' VAL . 2.4 m -52.33 -56.44 14.88 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.493 1.121 . . . . 0.0 110.353 -179.951 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -44.28 -34.85 2.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 0.0 109.294 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . 0.402 ' O ' HG11 ' A' ' 18' ' ' VAL . . . -70.19 -47.26 62.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.431 1.082 . . . . 0.0 109.247 -179.952 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.403 ' N ' ' O ' ' A' ' 13' ' ' THR . 35.9 t -54.76 -40.03 50.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 109.313 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.67 -60.89 1.99 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.121 . . . . 0.0 109.309 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.434 HG13 ' CE ' ' A' ' 44' ' ' MET . 0.3 OUTLIER -50.31 -36.36 13.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 109.328 179.978 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.57 HD12 ' CE2' ' A' ' 68' ' ' TYR . 36.2 mt -69.87 -40.42 75.75 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.138 . . . . 0.0 109.29 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -61.98 -50.99 69.89 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 109.297 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 14.2 mmt180 -57.88 -48.76 78.88 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.11 . . . . 0.0 110.34 179.947 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . 0.411 ' O ' ' C ' ' A' ' 23' ' ' VAL . . . -45.97 -61.46 1.73 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.512 1.133 . . . . 0.0 109.257 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . 0.411 ' C ' ' O ' ' A' ' 22' ' ' ALA . 3.1 t -39.11 -57.87 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.324 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 81.3 mm-40 -47.6 -59.63 3.13 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.442 1.089 . . . . 0.0 110.286 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . 0.471 ' CD2' ' HD3' ' A' ' 30' ' ' ARG . 37.6 mt -49.98 -42.09 48.18 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.136 . . . . 0.0 109.245 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' ASP . . . . . 0.417 ' N ' ' HB1' ' A' ' 34' ' ' ALA . 0.8 OUTLIER -59.98 -32.94 71.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 109.319 -179.968 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -85.06 -22.35 29.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.539 1.15 . . . . 0.0 109.31 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 3.4 mm-40 -85.42 0.13 53.17 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.558 1.161 . . . . 0.0 110.312 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER 76.82 3.44 3.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.104 . . . . 0.0 109.988 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . 0.471 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 4.4 mtt180 -86.54 58.09 4.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 110.311 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 31' ' ' TYR . . . . . . . . . . . . . 27.4 m-85 -53.19 -45.11 68.43 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.499 1.125 . . . . 0.0 110.988 -179.965 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -52.85 -20.21 3.11 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 1.103 . . . . 0.0 110.266 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . 0.47 ' HB3' ' CD1' ' A' ' 25' ' ' LEU . 1.3 mt-30 -102.19 -48.39 4.22 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 110.324 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . 0.602 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -55.36 -34.25 64.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 109.292 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . 0.452 ' HB2' ' CG2' ' A' ' 75' ' ' ILE . 3.1 tm? -63.44 -58.04 8.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 0.0 109.302 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 36' ' ' VAL . . . . . . . . . . . . . 27.4 t -48.9 -55.27 3.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.108 . . . . 0.0 109.311 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 77.2 m -53.39 -58.86 5.63 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.512 1.133 . . . . 0.0 108.309 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 38' ' ' TYR . . . . . 0.602 ' CD2' ' O ' ' A' ' 34' ' ' ALA . 3.7 m-85 -45.53 -43.48 11.89 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.12 . . . . 0.0 111.051 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 32.3 mm-40 -60.8 -50.08 74.9 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 110.279 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 40' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -52.72 -48.03 66.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 110.297 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -61.43 -48.92 82.29 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.529 1.143 . . . . 0.0 111.01 179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 42' ' ' ILE . . . . . . . . . . . . . 5.3 mt -55.66 -55.52 17.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.546 0.792 . . . . 0.0 109.319 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -50.61 -46.14 57.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 109.296 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 44' ' ' MET . . . . . 0.434 ' CE ' HG13 ' A' ' 18' ' ' VAL . 33.9 mtm -62.8 -49.79 73.54 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 1.124 . . . . 0.0 111.006 -179.955 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.465 ' CD1' HD13 ' A' ' 19' ' ' LEU . 6.4 mt -57.72 -53.38 58.79 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.463 1.102 . . . . 0.0 109.303 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 46' ' ' LEU . . . . . 0.414 ' C ' ' O ' ' A' ' 45' ' ' LEU . 6.6 mt -39.07 -55.46 1.59 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 109.318 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 4.9 mt-30 -60.7 -40.42 92.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.445 1.091 . . . . 0.0 110.276 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 48' ' ' VAL . . . . . 0.441 ' N ' ' O ' ' A' ' 45' ' ' LEU . 96.5 t -58.75 -53.66 44.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.422 1.077 . . . . 0.0 109.325 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.458 ' CD1' ' HA ' ' A' ' 58' ' ' ARG . 15.2 tp -53.44 -50.07 66.03 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.502 1.126 . . . . 0.0 109.303 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 1.1 mmtt -43.67 -36.22 2.1 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.523 1.14 . . . . 0.0 109.322 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -107.16 41.26 2.24 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.528 1.142 . . . . 0.0 110.98 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 52' ' ' THR . . . . . 0.446 ' N ' ' O ' ' A' ' 49' ' ' LEU . 53.0 m -129.57 95.63 4.05 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 0.775 . . . . 0.0 110.428 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 4.9 mttt -73.75 -35.33 65.01 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.533 1.146 . . . . 0.0 109.31 -179.972 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -40.65 109.5 0.12 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.543 1.152 . . . . 0.0 110.252 180.0 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 55' ' ' SER . . . . . . . . . . . . . 88.8 p -55.3 -35.44 65.12 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 110.034 179.934 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 56' ' ' SER . . . . . 0.414 ' O ' ' N ' ' A' ' 59' ' ' CYS . 15.4 m -71.88 -62.15 1.53 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.48 1.112 . . . . 0.0 110.025 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 57' ' ' LYS . . . . . 0.405 ' C ' ' O ' ' A' ' 56' ' ' SER . 16.2 mttt -40.34 -60.1 1.16 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.47 1.106 . . . . 0.0 109.315 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . 0.458 ' HA ' ' CD1' ' A' ' 49' ' ' LEU . 0.0 OUTLIER -41.52 -41.79 2.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 0.0 110.34 179.996 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.414 ' N ' ' O ' ' A' ' 56' ' ' SER . 0.5 OUTLIER -60.9 -53.8 52.9 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.539 1.15 . . . . 0.0 108.317 179.989 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 94.7 t -60.61 -51.73 69.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 109.308 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 61' ' ' LEU . . . . . 0.443 ' O ' ' N ' ' A' ' 64' ' ' LYS . 14.1 mt -52.28 -64.72 0.72 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 109.309 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 5.9 mtt180 -46.24 -33.57 3.78 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.429 1.081 . . . . 0.0 110.308 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -77.35 -33.07 55.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.139 . . . . 0.0 110.414 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . 0.523 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 1.5 mtmt -76.26 -59.03 2.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.112 . . . . 0.0 109.307 179.963 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.8 mt -44.52 -66.01 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.123 . . . . 0.0 109.272 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 5.5 t -49.96 -47.81 52.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.122 . . . . 0.0 109.997 180.0 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -52.79 -34.26 44.38 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.546 1.154 . . . . 0.0 110.973 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 68' ' ' TYR . . . . . 0.57 ' CE2' HD12 ' A' ' 19' ' ' LEU . 49.8 m-85 -88.99 -14.05 37.44 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.522 0.777 . . . . 0.0 111.005 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 14.0 mtp -83.74 -47.89 10.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.11 . . . . 0.0 110.967 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 16.1 t70 -57.41 -47.29 82.12 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 109.324 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 6.8 tpt180 -62.11 -47.77 83.15 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.128 . . . . 0.0 110.273 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 72' ' ' ALA . . . . . 0.431 ' O ' ' CD2' ' A' ' 35' ' ' LEU . . . -60.48 -51.95 67.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.445 1.091 . . . . 0.0 109.286 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 73' ' ' GLU . . . . . . . . . . . . . 6.2 mt-10 -49.27 -66.64 0.36 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 0.0 110.308 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -40.37 -41.18 1.33 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.539 1.15 . . . . 0.0 109.347 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.452 ' CG2' ' HB2' ' A' ' 35' ' ' LEU . 31.3 mt -67.95 -58.57 5.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 109.316 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . 0.406 ' CB ' ' HE3' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -48.54 -52.07 24.49 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.493 1.12 . . . . 0.0 109.312 -179.976 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . 0.479 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -53.76 -29.98 42.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 0.0 109.278 179.993 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 78' ' ' TYR . . . . . 0.565 ' CE1' ' HG3' ' A' ' 82' ' ' GLU . 0.4 OUTLIER -88.77 -23.81 22.8 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.472 1.107 . . . . 0.0 111.032 -179.994 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 79' ' ' LEU . . . . . 0.543 HD21 ' CE2' ' A' ' 78' ' ' TYR . 91.4 mt -79.5 -38.65 33.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 109.313 179.939 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 67.1 m-20 -61.85 -41.19 97.53 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 109.294 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . 0.408 ' HG3' ' N ' ' A' ' 82' ' ' GLU . 13.7 pt20 -74.81 -43.9 52.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.545 1.153 . . . . 0.0 110.33 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . 0.565 ' HG3' ' CE1' ' A' ' 78' ' ' TYR . 4.5 mm-40 -56.29 -27.14 54.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 110.3 179.996 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 83' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.96 -41.35 67.82 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 109.307 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 1.1 mt-10 -63.51 -17.38 62.71 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.483 1.114 . . . . 0.0 110.303 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -85.47 9.83 14.65 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.106 . . . . 0.0 109.241 -179.947 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . 0.559 ' O ' ' C ' ' A' ' 87' ' ' LYS . . . -72.24 1.12 35.98 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.514 1.134 . . . . 0.0 111.003 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 87' ' ' LYS . . . . . 0.559 ' C ' ' O ' ' A' ' 86' ' ' GLY . 4.2 mttp -27.61 -67.84 0.06 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 0.745 . . . . 0.0 109.296 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 86.5 p -70.35 87.07 0.61 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.447 1.092 . . . . 0.0 109.995 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 116.98 119.98 3.1 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.478 1.111 . . . . 0.0 110.993 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.93 135.7 19.56 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.517 1.798 . . . . 0.0 111.022 179.952 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -106.82 -57.66 2.03 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 110.028 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -160.82 -59.58 0.06 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.468 1.105 . . . . 0.0 110.009 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.019 0 O-C-N 124.494 1.121 . . . . 0.0 111.002 -180.0 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.046 0 N-CA-C 111.012 -0.835 . . . . 0.0 111.012 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 11.0 p -129.16 168.88 15.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 0.765 . . . . 0.0 109.991 179.97 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -157.15 171.95 19.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.466 1.103 . . . . 0.0 110.036 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 172.73 -57.87 0.16 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.545 1.153 . . . . 0.0 111.002 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 43.7 p -78.5 164.0 25.09 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.464 0.744 . . . . 0.0 110.02 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 47.8 m -103.49 178.8 4.45 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.548 1.155 . . . . 0.0 109.982 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -138.72 -93.94 0.29 Allowed Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.512 1.132 . . . . 0.0 111.017 -179.973 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . 0.404 ' O ' ' CG ' ' A' ' 8' ' ' GLN . 2.1 pt20 -40.45 99.54 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.554 0.797 . . . . 0.0 110.307 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER 172.89 -36.25 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 109.36 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -126.2 100.46 6.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 0.0 110.033 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 15.4 t0 -104.22 -59.42 1.73 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.436 1.085 . . . . 0.0 109.284 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' SER . . . . . 0.43 ' O ' ' N ' ' A' ' 15' ' ' ALA . 0.7 OUTLIER -60.03 -33.31 71.85 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.123 . . . . 0.0 110.05 179.976 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 3.4 m -43.48 -54.66 4.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 110.386 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.438 ' CB ' ' SD ' ' A' ' 44' ' ' MET . . . -46.13 -35.67 5.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.47 1.107 . . . . 0.0 109.254 -179.962 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . 0.43 ' N ' ' O ' ' A' ' 12' ' ' SER . . . -70.63 -45.43 65.21 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.111 . . . . 0.0 109.286 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 26.6 t -56.38 -40.53 67.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.576 1.173 . . . . 0.0 109.305 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.91 -60.26 2.33 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.133 . . . . 0.0 109.276 -179.933 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.439 HG13 ' N ' ' A' ' 41' ' ' GLY . 0.3 OUTLIER -50.15 -45.62 23.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.534 1.146 . . . . 0.0 109.299 179.998 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.531 HD12 ' CE2' ' A' ' 68' ' ' TYR . 46.0 mt -60.06 -50.14 74.91 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 0.0 109.306 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -53.49 -57.43 10.7 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.502 1.126 . . . . 0.0 109.278 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 14.9 mmt180 -50.9 -46.31 60.53 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 110.307 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -50.56 -58.08 6.65 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 109.292 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 2.8 t -43.44 -52.16 1.18 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.465 1.103 . . . . 0.0 109.263 -179.961 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . 0.406 ' O ' ' N ' ' A' ' 27' ' ' ALA . 21.9 mm-40 -53.53 -60.25 3.54 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.533 1.146 . . . . 0.0 110.337 179.967 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . 0.478 ' CD2' ' HD3' ' A' ' 30' ' ' ARG . 36.1 mt -47.96 -43.39 29.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 109.272 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' ASP . . . . . 0.417 ' OD1' ' CD1' ' A' ' 75' ' ' ILE . 0.5 OUTLIER -58.96 -36.41 74.79 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.507 1.129 . . . . 0.0 109.268 -179.979 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.406 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -78.55 -26.46 45.66 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 109.286 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 7.5 mm-40 -84.61 2.38 41.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.517 1.135 . . . . 0.0 110.326 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 2.5 p 75.41 4.87 4.11 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 0.0 110.006 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . 0.478 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 68.6 mtt180 -86.97 61.42 6.79 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.523 1.139 . . . . 0.0 110.291 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 31' ' ' TYR . . . . . . . . . . . . . 26.3 m-85 -59.84 -38.14 81.21 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.545 1.153 . . . . 0.0 110.956 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -56.02 -20.54 17.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 110.294 -179.965 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . 0.402 ' O ' ' SG ' ' A' ' 37' ' ' CYS . 6.8 mt-30 -106.01 -39.82 5.87 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.496 1.122 . . . . 0.0 110.3 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . 0.613 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -65.16 -22.09 66.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.14 . . . . 0.0 109.281 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . 0.46 ' HB2' ' CG2' ' A' ' 75' ' ' ILE . 2.9 tm? -69.02 -65.24 0.73 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 36' ' ' VAL . . . . . 0.449 ' O ' ' CG ' ' A' ' 40' ' ' GLU . 1.9 m -51.24 -46.86 33.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.459 1.1 . . . . 0.0 109.315 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 37' ' ' CYS . . . . . 0.442 ' N ' ' CG2' ' A' ' 36' ' ' VAL . 80.0 m -54.53 -55.04 33.23 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.509 1.131 . . . . 0.0 108.322 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 38' ' ' TYR . . . . . 0.613 ' CD2' ' O ' ' A' ' 34' ' ' ALA . 1.9 m-85 -54.6 -37.2 65.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.126 . . . . 0.0 111.036 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 3.9 mm-40 -74.81 -37.98 62.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 110.294 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 40' ' ' GLU . . . . . 0.449 ' CG ' ' O ' ' A' ' 36' ' ' VAL . 1.2 mm-40 -57.05 -41.59 78.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.413 1.071 . . . . 0.0 110.269 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . 0.439 ' N ' HG13 ' A' ' 18' ' ' VAL . . . -72.7 -52.36 9.92 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.465 1.103 . . . . 0.0 111.02 179.959 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 42' ' ' ILE . . . . . 0.477 ' CD1' ' O ' ' A' ' 38' ' ' TYR . 4.8 mt -45.94 -50.91 3.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.489 0.758 . . . . 0.0 109.286 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -55.18 -45.97 75.8 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.536 1.147 . . . . 0.0 109.283 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 44' ' ' MET . . . . . 0.438 ' SD ' ' CB ' ' A' ' 14' ' ' ALA . 30.4 mtm -63.34 -50.34 70.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.132 . . . . 0.0 111.016 -179.966 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.469 ' O ' ' N ' ' A' ' 48' ' ' VAL . 6.8 mt -57.91 -50.4 73.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.315 179.948 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 46' ' ' LEU . . . . . 0.409 ' C ' ' O ' ' A' ' 45' ' ' LEU . 6.8 mt -39.68 -59.53 1.13 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.462 1.101 . . . . 0.0 109.304 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 4.7 mt-30 -56.77 -36.05 69.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 110.265 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 48' ' ' VAL . . . . . 0.469 ' N ' ' O ' ' A' ' 45' ' ' LEU . 43.1 t -67.47 -65.34 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 109.292 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.476 ' CD2' ' HG2' ' A' ' 58' ' ' ARG . 0.0 OUTLIER -43.95 -54.39 5.41 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.474 1.109 . . . . 0.0 109.318 179.976 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -39.79 -46.79 1.99 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.504 1.127 . . . . 0.0 109.31 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -114.33 56.52 0.49 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.516 1.135 . . . . 0.0 110.993 -179.965 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 52' ' ' THR . . . . . 0.497 ' OG1' ' CD1' ' A' ' 61' ' ' LEU . 1.1 m -99.95 -37.84 8.85 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.46 0.741 . . . . 0.0 110.408 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 53' ' ' LYS . . . . . 0.453 ' O ' ' N ' ' A' ' 55' ' ' SER . 0.0 OUTLIER 68.68 -66.75 0.23 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 109.316 -179.961 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 54' ' ' GLU . . . . . 0.443 ' N ' ' O ' ' A' ' 52' ' ' THR . 0.0 OUTLIER -40.02 96.25 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 110.254 -179.964 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 55' ' ' SER . . . . . 0.453 ' N ' ' O ' ' A' ' 53' ' ' LYS . 92.5 p -41.95 -41.95 2.64 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.994 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 5.1 m -63.03 -59.92 4.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.137 . . . . 0.0 110.051 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 18.4 mttp -46.27 -58.58 3.56 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.523 1.139 . . . . 0.0 109.303 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . 0.476 ' HG2' ' CD2' ' A' ' 49' ' ' LEU . 2.3 mtp85 -39.78 -45.61 1.79 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.518 1.136 . . . . 0.0 110.33 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -59.22 -58.43 8.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 108.308 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 59.8 t -54.51 -48.89 69.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.453 1.096 . . . . 0.0 109.272 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 61' ' ' LEU . . . . . 0.497 ' CD1' ' OG1' ' A' ' 52' ' ' THR . 30.2 mt -54.93 -61.21 2.46 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.551 1.157 . . . . 0.0 109.295 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 62' ' ' ARG . . . . . 0.458 ' HG3' ' CD1' ' A' ' 49' ' ' LEU . 0.4 OUTLIER -48.08 -29.2 3.36 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 110.333 -179.996 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -80.85 -30.16 35.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.132 . . . . 0.0 110.4 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . 0.589 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 3.1 mtmt -80.32 -56.63 4.07 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 0.0 109.316 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 5.7 mt -48.06 -64.54 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.507 1.129 . . . . 0.0 109.32 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 11.4 t -53.72 -49.9 67.1 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 109.986 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -52.88 -27.72 29.87 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.512 1.132 . . . . 0.0 111.019 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 68' ' ' TYR . . . . . 0.589 ' CD2' ' O ' ' A' ' 64' ' ' LYS . 22.0 m-85 -93.61 -15.13 25.68 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.497 0.763 . . . . 0.0 111.001 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 16.8 mtp -80.5 -41.18 24.76 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.51 1.131 . . . . 0.0 110.991 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 47.2 t0 -60.11 -46.89 88.09 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.447 1.092 . . . . 0.0 109.314 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 10.9 tpt180 -61.32 -46.7 89.17 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 110.274 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -58.4 -55.45 34.89 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 1.119 . . . . 0.0 109.316 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 73' ' ' GLU . . . . . 0.41 ' O ' ' C ' ' A' ' 74' ' ' ASN . 1.0 OUTLIER -47.71 -67.68 0.25 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 0.0 110.314 179.984 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . 0.41 ' C ' ' O ' ' A' ' 73' ' ' GLU . 0.3 OUTLIER -39.53 -46.24 1.7 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.48 1.113 . . . . 0.0 109.292 179.999 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.472 ' CG2' HD12 ' A' ' 79' ' ' LEU . 41.7 mt -62.83 -60.94 1.95 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.509 1.131 . . . . 0.0 109.29 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -47.62 -51.59 20.82 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 109.297 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . 0.5 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -55.16 -30.89 60.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.463 1.102 . . . . 0.0 109.319 179.987 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 78' ' ' TYR . . . . . 0.56 ' CE1' ' HG3' ' A' ' 82' ' ' GLU . 0.6 OUTLIER -86.84 -24.09 25.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 111.012 179.981 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 79' ' ' LEU . . . . . 0.497 HD22 ' CE2' ' A' ' 78' ' ' TYR . 90.2 mt -77.3 -41.41 40.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 109.332 179.959 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -58.59 -43.19 89.43 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.497 1.123 . . . . 0.0 109.323 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 13.8 pt20 -73.46 -42.91 61.34 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.512 1.133 . . . . 0.0 110.297 179.955 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . 0.56 ' HG3' ' CE1' ' A' ' 78' ' ' TYR . 3.3 mm-40 -55.62 -31.05 61.95 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 0.0 110.321 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 83' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -67.28 -50.25 61.09 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 109.268 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . 0.46 ' O ' ' CD ' ' A' ' 87' ' ' LYS . 1.6 mt-10 -70.5 -17.15 62.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 110.325 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 40.5 m-20 -78.77 2.97 17.99 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.468 1.105 . . . . 0.0 109.318 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . 0.571 ' O ' ' C ' ' A' ' 87' ' ' LYS . . . -87.53 25.75 7.94 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.509 1.13 . . . . 0.0 110.945 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 87' ' ' LYS . . . . . 0.571 ' C ' ' O ' ' A' ' 86' ' ' GLY . 10.3 mmmm -25.72 -76.35 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 0.784 . . . . 0.0 109.288 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 74.21 -67.77 0.24 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.487 1.117 . . . . 0.0 110.015 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . -58.39 156.69 20.65 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.506 1.129 . . . . 0.0 110.967 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 66.34 6.02 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.466 1.772 . . . . 0.0 111.042 179.97 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -68.34 115.66 8.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 109.988 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 27.5 m -45.48 141.32 2.75 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.111 . . . . 0.0 109.992 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.986 0 O-C-N 124.466 1.104 . . . . 0.0 110.987 -179.977 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 12' ' ' SER . . . . . 0.591 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 110.028 -0.36 . . . . 0.0 110.028 . . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.45 ' O ' ' N ' ' A' ' 16' ' ' VAL . 1.2 m -50.0 -57.28 7.89 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.526 1.141 . . . . 0.0 110.389 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.57 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -45.12 -35.74 3.31 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.524 1.14 . . . . 0.0 109.305 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 15' ' ' ALA . . . . . 0.591 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -67.65 -42.89 81.53 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 0.0 109.264 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.45 ' N ' ' O ' ' A' ' 13' ' ' THR . 35.4 t -58.13 -40.44 77.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 109.319 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.36 -59.15 2.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 109.275 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.601 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -50.24 -46.26 25.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.474 1.109 . . . . 0.0 109.244 -179.948 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.976 HD11 HD11 ' A' ' 45' ' ' LEU . 43.8 mt -59.88 -50.05 75.31 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.479 1.112 . . . . 0.0 109.267 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 3.2 mttm -53.96 -57.37 11.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.143 . . . . 0.0 109.31 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 17.5 mmt180 -50.53 -46.79 57.58 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 110.305 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.612 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -49.2 -62.01 1.77 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.467 1.104 . . . . 0.0 109.298 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 23' ' ' VAL . . . . . 0.411 ' C ' ' O ' ' A' ' 22' ' ' ALA . 2.8 t -39.56 -57.13 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 0.0 109.288 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 17.2 mm-40 -47.38 -62.83 1.24 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.113 . . . . 0.0 110.311 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 25' ' ' LEU . . . . . 0.751 HD13 ' HB3' ' A' ' 33' ' ' GLN . 36.1 mt -47.4 -43.66 23.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.343 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 26' ' ' ASP . . . . . 0.698 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.4 OUTLIER -57.49 -38.69 74.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.449 1.093 . . . . 0.0 109.326 179.968 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -75.49 -25.17 57.08 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.451 1.095 . . . . 0.0 109.304 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -84.29 0.51 48.79 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.542 1.151 . . . . 0.0 110.364 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER 76.89 5.1 3.38 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 0.0 110.001 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 30' ' ' ARG . . . . . 0.471 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 3.8 mtt180 -88.35 57.57 4.31 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.522 1.139 . . . . 0.0 110.291 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 31' ' ' TYR . . . . . 0.663 ' HB3' HG23 ' A' ' 75' ' ' ILE . 28.0 m-85 -55.5 -35.18 65.32 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.112 . . . . 0.0 111.022 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 32' ' ' GLN . . . . . 0.457 ' HG2' HD22 ' A' ' 79' ' ' LEU . 0.0 OUTLIER -58.93 -18.59 34.94 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 0.0 110.306 -179.982 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.751 ' HB3' HD13 ' A' ' 25' ' ' LEU . 7.0 mt-30 -107.06 -38.52 6.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.452 1.095 . . . . 0.0 110.293 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 34' ' ' ALA . . . . . 0.6 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -68.65 -20.75 64.47 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.53 1.144 . . . . 0.0 109.286 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 35' ' ' LEU . . . . . 0.648 HD11 ' HG3' ' A' ' 76' ' ' LYS . 2.7 tm? -68.47 -63.91 0.97 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.12 . . . . 0.0 109.323 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 36' ' ' VAL . . . . . 0.476 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 2.0 m -52.76 -49.3 47.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.558 1.161 . . . . 0.0 109.316 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 37' ' ' CYS . . . . . 0.612 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 78.3 m -51.31 -53.28 37.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.106 . . . . 0.0 108.319 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 38' ' ' TYR . . . . . 0.91 ' O ' HD12 ' A' ' 42' ' ' ILE . 1.7 m-85 -56.79 -37.33 70.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.55 1.156 . . . . 0.0 111.016 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 39' ' ' GLN . . . . . 0.443 ' HG3' HD13 ' A' ' 35' ' ' LEU . 3.7 mm-40 -73.19 -39.46 65.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 110.304 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 40' ' ' GLU . . . . . 0.601 ' HB2' HG21 ' A' ' 18' ' ' VAL . 1.3 mm-40 -57.15 -39.58 75.49 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 110.337 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 41' ' ' GLY . . . . . 0.436 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -74.79 -51.93 7.53 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.472 1.107 . . . . 0.0 111.033 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 42' ' ' ILE . . . . . 0.91 HD12 ' O ' ' A' ' 38' ' ' TYR . 5.8 mt -47.53 -50.79 8.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.514 0.773 . . . . 0.0 109.28 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 2.7 t0 -57.46 -41.86 81.38 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.114 . . . . 0.0 109.269 -179.936 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 44' ' ' MET . . . . . 0.854 ' O ' HG23 ' A' ' 48' ' ' VAL . 31.3 mtm -67.44 -45.99 74.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 110.996 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.976 HD11 HD11 ' A' ' 19' ' ' LEU . 5.1 mt -62.3 -49.33 76.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 109.327 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 46' ' ' LEU . . . . . 0.47 ' HA ' HD23 ' A' ' 46' ' ' LEU . 6.9 mt -40.0 -57.21 1.68 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.515 1.135 . . . . 0.0 109.287 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 3.2 mt-30 -58.44 -37.28 75.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.12 . . . . 0.0 110.293 -179.962 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 48' ' ' VAL . . . . . 0.854 HG23 ' O ' ' A' ' 44' ' ' MET . 53.0 t -64.2 -53.29 45.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.552 1.157 . . . . 0.0 109.342 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 49' ' ' LEU . . . . . 0.478 ' O ' HD22 ' A' ' 49' ' ' LEU . 1.0 OUTLIER . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.494 1.121 . . . . 0.0 109.347 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 58' ' ' ARG . . . . . 0.448 ' HA ' HD23 ' A' ' 49' ' ' LEU . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 110.271 -0.27 . . . . 0.0 110.271 . . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.2 OUTLIER -55.89 -56.32 22.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.468 1.105 . . . . 0.0 108.358 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 94.6 t -56.02 -55.7 16.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.107 . . . . 0.0 109.265 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 61' ' ' LEU . . . . . 0.447 ' O ' ' N ' ' A' ' 64' ' ' LYS . 18.1 mt -51.18 -66.46 0.38 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.475 1.109 . . . . 0.0 109.276 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 7.1 mtp180 -47.17 -32.21 4.18 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.478 1.112 . . . . 0.0 110.274 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -73.87 -33.22 63.98 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.137 . . . . 0.0 110.396 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 64' ' ' LYS . . . . . 0.578 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 2.2 mttt -75.97 -54.31 7.07 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 109.325 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 65' ' ' ILE . . . . . 0.434 HG23 HG23 ' A' ' 42' ' ' ILE . 5.7 mt -48.84 -66.76 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 109.301 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 5.3 t -50.61 -47.47 58.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.112 . . . . 0.0 110.001 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -55.68 -24.53 40.51 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.532 1.145 . . . . 0.0 111.017 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 68' ' ' TYR . . . . . 0.814 ' CE2' HD13 ' A' ' 19' ' ' LEU . 22.8 m-85 -99.08 -10.05 23.08 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.568 0.804 . . . . 0.0 110.983 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 17.4 mtp -85.15 -43.83 13.49 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 111.003 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 25.3 t0 -55.83 -53.94 50.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.452 1.095 . . . . 0.0 109.291 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 19.7 tpt180 -55.61 -53.82 51.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 110.334 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 72' ' ' ALA . . . . . 0.402 ' O ' ' CD2' ' A' ' 35' ' ' LEU . . . -47.93 -53.03 17.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.569 1.168 . . . . 0.0 109.301 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 73' ' ' GLU . . . . . 0.422 ' O ' ' C ' ' A' ' 74' ' ' ASN . 0.6 OUTLIER -53.11 -66.85 0.31 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.424 1.077 . . . . 0.0 110.319 -179.989 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 74' ' ' ASN . . . . . 0.422 ' C ' ' O ' ' A' ' 73' ' ' GLU . 1.5 m-20 -38.85 -40.06 0.59 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.482 1.114 . . . . 0.0 109.31 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.698 HD11 ' OD1' ' A' ' 26' ' ' ASP . 49.0 mt -68.73 -62.78 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 0.0 109.297 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 76' ' ' LYS . . . . . 0.648 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.8 OUTLIER -47.12 -50.85 19.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.315 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 77' ' ' LYS . . . . . 0.417 ' N ' ' HE2' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -55.08 -29.58 57.85 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.537 1.148 . . . . 0.0 109.274 179.999 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 78' ' ' TYR . . . . . 0.437 ' N ' ' O ' ' A' ' 75' ' ' ILE . 0.4 OUTLIER -89.49 -24.61 21.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.107 . . . . 0.0 111.013 -179.975 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 79' ' ' LEU . . . . . 0.467 ' N ' ' O ' ' A' ' 75' ' ' ILE . 97.0 mt . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.467 1.104 . . . . 0.0 109.28 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 12' ' ' SER . . . . . 0.456 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 110.015 -0.365 . . . . 0.0 110.015 . . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 17.7 m -50.24 -50.98 48.25 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.493 1.121 . . . . 0.0 110.417 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.617 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -45.9 -39.76 9.16 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.472 1.108 . . . . 0.0 109.287 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 15' ' ' ALA . . . . . 0.456 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -66.1 -50.16 65.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 0.0 109.282 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 32.8 t -50.5 -40.58 18.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.117 . . . . 0.0 109.294 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -73.0 -59.81 2.53 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.446 1.091 . . . . 0.0 109.318 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.63 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -49.65 -32.07 6.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 109.259 -179.978 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 1.104 HD11 HD11 ' A' ' 45' ' ' LEU . 70.7 mt -75.98 -40.81 53.05 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 109.292 -179.956 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.91 -46.39 88.04 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.111 . . . . 0.0 109.323 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 15.2 mmt180 -61.89 -49.42 76.28 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.495 1.122 . . . . 0.0 110.309 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.649 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -48.3 -53.24 17.99 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.535 1.147 . . . . 0.0 109.277 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 2.6 t -48.79 -47.21 16.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 109.319 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 24' ' ' GLU . . . . . 0.429 ' O ' ' N ' ' A' ' 27' ' ' ALA . 15.5 mm-40 -57.79 -61.86 2.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 110.3 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 25' ' ' LEU . . . . . 0.777 HD13 ' HB3' ' A' ' 33' ' ' GLN . 36.3 mt -47.24 -45.12 23.37 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.109 . . . . 0.0 109.3 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 26' ' ' ASP . . . . . 0.702 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.4 OUTLIER -57.05 -34.93 68.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 109.297 179.989 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 27' ' ' ALA . . . . . 0.429 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -78.23 -26.84 47.51 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.533 1.146 . . . . 0.0 109.326 -180.0 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 28' ' ' GLU . . . . . 0.425 ' O ' ' CB ' ' A' ' 29' ' ' SER . 3.8 mm-40 -83.25 -1.33 52.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 110.284 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 29' ' ' SER . . . . . 0.425 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 2.7 p 79.55 5.36 2.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 109.974 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 30' ' ' ARG . . . . . 0.463 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 9.7 mtt-85 -88.24 55.99 3.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.115 . . . . 0.0 110.317 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 31' ' ' TYR . . . . . 0.584 ' HB3' HG23 ' A' ' 75' ' ' ILE . 27.4 m-85 -53.47 -37.33 62.56 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.127 . . . . 0.0 111.009 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 32' ' ' GLN . . . . . 0.426 ' HG2' HD22 ' A' ' 79' ' ' LEU . 0.0 OUTLIER -58.54 -17.98 25.86 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.477 1.111 . . . . 0.0 110.281 -179.985 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.777 ' HB3' HD13 ' A' ' 25' ' ' LEU . 6.8 mt-30 -106.48 -37.21 6.56 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.513 1.133 . . . . 0.0 110.282 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 34' ' ' ALA . . . . . 0.598 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -70.16 -19.9 63.17 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.437 1.086 . . . . 0.0 109.283 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 35' ' ' LEU . . . . . 0.657 HD11 ' HG3' ' A' ' 76' ' ' LYS . 2.6 tm? -68.75 -64.31 0.89 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.557 1.161 . . . . 0.0 109.291 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 36' ' ' VAL . . . . . 0.483 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 2.0 m -51.14 -49.73 27.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 109.329 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 37' ' ' CYS . . . . . 0.649 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 85.9 m -50.94 -58.45 6.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.447 1.092 . . . . 0.0 108.29 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 38' ' ' TYR . . . . . 0.91 ' O ' HD12 ' A' ' 42' ' ' ILE . 2.2 m-85 -51.77 -37.39 51.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.461 1.101 . . . . 0.0 110.968 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 39' ' ' GLN . . . . . 0.466 ' HG3' HD13 ' A' ' 35' ' ' LEU . 3.7 mm-40 -72.11 -40.9 67.81 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 110.299 -179.956 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 40' ' ' GLU . . . . . 0.63 ' HB2' HG21 ' A' ' 18' ' ' VAL . 2.3 mm-40 -57.23 -42.11 80.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 0.0 110.299 179.946 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 41' ' ' GLY . . . . . 0.543 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -70.32 -48.12 39.82 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.447 1.092 . . . . 0.0 110.933 -179.929 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 42' ' ' ILE . . . . . 0.91 HD12 ' O ' ' A' ' 38' ' ' TYR . 5.7 mt -53.38 -51.04 44.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.536 0.786 . . . . 0.0 109.288 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 5.0 t0 -56.14 -42.6 77.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 0.0 109.276 -179.967 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 44' ' ' MET . . . . . 0.984 ' O ' HG23 ' A' ' 48' ' ' VAL . 28.4 mtm -66.41 -46.61 75.97 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.509 1.13 . . . . 0.0 110.963 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 1.104 HD11 HD11 ' A' ' 19' ' ' LEU . 7.3 mt -61.67 -52.0 66.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.268 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 46' ' ' LEU . . . . . 0.416 ' C ' ' O ' ' A' ' 45' ' ' LEU . 6.9 mt -39.0 -58.52 1.1 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 109.3 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 4.7 mt-30 -58.15 -38.93 77.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.477 1.11 . . . . 0.0 110.328 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 48' ' ' VAL . . . . . 0.984 HG23 ' O ' ' A' ' 44' ' ' MET . 61.7 t -61.33 -52.52 60.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 109.288 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 49' ' ' LEU . . . . . 0.419 ' CD1' ' HA ' ' A' ' 58' ' ' ARG . 28.9 tp . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.277 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 58' ' ' ARG . . . . . 0.419 ' HA ' ' CD1' ' A' ' 49' ' ' LEU . 3.0 mtt180 . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 110.267 -0.272 . . . . 0.0 110.267 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.4 OUTLIER -57.25 -53.58 56.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.525 1.14 . . . . 0.0 108.306 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 67.8 t -57.67 -47.24 86.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.48 1.113 . . . . 0.0 109.304 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 61' ' ' LEU . . . . . 0.451 ' O ' ' N ' ' A' ' 64' ' ' LYS . 15.2 mt -57.14 -62.97 1.38 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.311 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 4.5 mtp180 -46.46 -32.94 3.61 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.446 1.091 . . . . 0.0 110.292 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -76.8 -33.12 58.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.439 1.087 . . . . 0.0 110.44 179.958 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 64' ' ' LYS . . . . . 0.54 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 1.4 mttm -76.19 -58.07 3.5 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 109.311 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.7 mt -45.16 -65.71 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.493 1.12 . . . . 0.0 109.275 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 54.0 p -52.2 -48.96 64.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 109.954 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -54.17 -26.59 36.17 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.518 1.136 . . . . 0.0 111.012 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 68' ' ' TYR . . . . . 0.581 ' CE2' HD13 ' A' ' 19' ' ' LEU . 27.6 m-85 -96.04 -14.79 22.68 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.54 0.788 . . . . 0.0 111.05 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 15.6 mtp -82.62 -35.9 26.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.124 . . . . 0.0 110.999 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 16.2 t70 -62.41 -49.53 75.11 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 109.298 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 4.6 tpt180 -59.83 -44.54 93.99 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 110.315 179.936 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -58.91 -57.74 11.74 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 109.252 -179.941 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 73' ' ' GLU . . . . . 0.41 ' O ' ' C ' ' A' ' 74' ' ' ASN . 0.8 OUTLIER -48.11 -66.4 0.41 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 0.0 110.348 179.984 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 74' ' ' ASN . . . . . 0.41 ' C ' ' O ' ' A' ' 73' ' ' GLU . 0.4 OUTLIER -39.61 -45.12 1.58 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.537 1.148 . . . . 0.0 109.342 179.974 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.702 HD11 ' OD1' ' A' ' 26' ' ' ASP . 54.5 mt -63.51 -62.36 1.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 109.282 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 76' ' ' LYS . . . . . 0.657 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.2 OUTLIER -46.42 -51.44 15.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.115 . . . . 0.0 109.323 179.97 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 77' ' ' LYS . . . . . 0.525 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -54.89 -31.46 59.93 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.509 1.131 . . . . 0.0 109.288 -179.962 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 78' ' ' TYR . . . . . 0.432 ' N ' ' O ' ' A' ' 75' ' ' ILE . 0.5 OUTLIER -86.84 -24.66 24.87 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 0.0 110.977 -179.967 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 79' ' ' LEU . . . . . 0.466 ' N ' ' O ' ' A' ' 75' ' ' ILE . 98.1 mt . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 0.0 109.303 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 12' ' ' SER . . . . . 0.6 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.956 -0.387 . . . . 0.0 109.956 . . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.401 ' O ' ' C ' ' A' ' 14' ' ' ALA . 1.3 m -45.41 -60.03 2.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 110.363 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.548 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -40.39 -39.24 0.94 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 109.295 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 15' ' ' ALA . . . . . 0.6 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -65.83 -52.99 45.86 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.453 1.095 . . . . 0.0 109.29 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 29.0 t -49.64 -40.42 15.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 109.326 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.66 -60.18 2.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.465 1.103 . . . . 0.0 109.31 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.639 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -49.04 -32.1 4.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 109.3 179.947 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 1.029 HD11 HD11 ' A' ' 45' ' ' LEU . 73.5 mt -76.24 -40.4 52.06 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.526 1.141 . . . . 0.0 109.327 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.51 -46.17 87.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.439 1.087 . . . . 0.0 109.299 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 15.1 mmt180 -61.85 -52.57 63.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 0.0 110.278 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.699 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -44.5 -58.75 2.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 0.0 109.321 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 2.8 t -41.74 -54.61 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.482 1.113 . . . . 0.0 109.312 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 24' ' ' GLU . . . . . 0.429 ' O ' ' N ' ' A' ' 27' ' ' ALA . 7.1 mm-40 -50.48 -62.5 1.55 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.504 1.128 . . . . 0.0 110.323 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 25' ' ' LEU . . . . . 0.717 HD13 ' HB3' ' A' ' 33' ' ' GLN . 32.9 mt -46.57 -45.42 18.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 0.0 109.322 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 26' ' ' ASP . . . . . 0.71 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.3 OUTLIER -56.3 -36.85 69.12 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.498 1.124 . . . . 0.0 109.264 -179.982 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 27' ' ' ALA . . . . . 0.429 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -76.63 -26.12 54.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 0.0 109.253 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 28' ' ' GLU . . . . . 0.409 ' O ' ' CB ' ' A' ' 29' ' ' SER . 4.3 mm-40 -83.39 -1.43 53.4 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.515 1.134 . . . . 0.0 110.273 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 29' ' ' SER . . . . . 0.409 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 2.7 p 78.41 6.92 2.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.537 1.148 . . . . 0.0 109.985 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 30' ' ' ARG . . . . . 0.462 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 4.3 mtt180 -89.78 54.85 2.98 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 0.0 110.27 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 31' ' ' TYR . . . . . 0.633 ' HB3' HG23 ' A' ' 75' ' ' ILE . 27.8 m-85 -52.93 -32.57 46.35 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.45 1.094 . . . . 0.0 110.955 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 32' ' ' GLN . . . . . 0.569 ' HG2' HD22 ' A' ' 79' ' ' LEU . 0.2 OUTLIER -61.64 -17.47 55.48 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 110.3 -179.977 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.717 ' HB3' HD13 ' A' ' 25' ' ' LEU . 7.7 mt-30 -108.47 -36.56 6.19 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.495 1.122 . . . . 0.0 110.248 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 34' ' ' ALA . . . . . 0.593 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -69.4 -20.74 63.81 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.487 1.117 . . . . 0.0 109.246 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 35' ' ' LEU . . . . . 0.667 HD11 ' HG3' ' A' ' 76' ' ' LYS . 2.8 tm? -69.27 -65.91 0.65 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 109.319 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 36' ' ' VAL . . . . . 0.488 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 2.0 m -49.02 -49.73 15.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 109.293 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 37' ' ' CYS . . . . . 0.699 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 76.9 m -51.5 -59.8 3.85 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 0.0 108.291 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 38' ' ' TYR . . . . . 0.927 ' O ' HD12 ' A' ' 42' ' ' ILE . 1.9 m-85 -49.66 -38.36 32.17 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.1 . . . . 0.0 110.965 -179.941 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 39' ' ' GLN . . . . . 0.476 ' HG3' HD13 ' A' ' 35' ' ' LEU . 5.2 mm-40 -71.72 -42.2 67.62 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.484 1.115 . . . . 0.0 110.315 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 40' ' ' GLU . . . . . 0.639 ' HB2' HG21 ' A' ' 18' ' ' VAL . 2.6 mm-40 -55.45 -41.95 73.6 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.145 . . . . 0.0 110.321 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 41' ' ' GLY . . . . . 0.605 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -72.19 -49.51 20.86 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.471 1.107 . . . . 0.0 110.98 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 42' ' ' ILE . . . . . 0.927 HD12 ' O ' ' A' ' 38' ' ' TYR . 4.8 mt -49.8 -51.97 14.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.482 0.754 . . . . 0.0 109.329 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 2.8 t0 -52.95 -46.56 68.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 109.348 179.937 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 44' ' ' MET . . . . . 0.89 ' O ' HG23 ' A' ' 48' ' ' VAL . 29.3 mtm -62.45 -51.22 68.37 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.517 1.135 . . . . 0.0 110.996 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 1.029 HD11 HD11 ' A' ' 19' ' ' LEU . 10.4 mt -57.06 -51.43 69.31 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.504 1.128 . . . . 0.0 109.342 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 46' ' ' LEU . . . . . 0.455 ' HA ' HD23 ' A' ' 46' ' ' LEU . 6.9 mt -39.26 -60.45 0.9 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.522 1.139 . . . . 0.0 109.285 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 2.9 mt-30 -56.44 -36.71 69.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 1.103 . . . . 0.0 110.322 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 48' ' ' VAL . . . . . 0.89 HG23 ' O ' ' A' ' 44' ' ' MET . 48.8 t -65.58 -51.84 58.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.463 1.102 . . . . 0.0 109.281 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 49' ' ' LEU . . . . . 0.601 HD11 ' NH1' ' A' ' 62' ' ' ARG . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.114 . . . . 0.0 109.247 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 58' ' ' ARG . . . . . 0.464 ' HG2' ' CD2' ' A' ' 49' ' ' LEU . 6.8 mtt180 . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 110.284 -0.265 . . . . 0.0 110.284 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -55.93 -49.97 72.01 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.109 . . . . 0.0 108.343 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 90.2 t -63.04 -47.83 90.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 109.281 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 61' ' ' LEU . . . . . 0.429 ' O ' ' N ' ' A' ' 64' ' ' LYS . 28.9 mt -55.17 -63.59 1.11 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.504 1.127 . . . . 0.0 109.308 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 62' ' ' ARG . . . . . 0.601 ' NH1' HD11 ' A' ' 49' ' ' LEU . 3.3 mtp85 -48.8 -30.55 5.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.112 . . . . 0.0 110.324 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -74.48 -31.08 62.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 110.437 179.945 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 64' ' ' LYS . . . . . 0.579 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 2.7 mttm -78.46 -53.62 7.05 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 109.271 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 5.8 mt -50.1 -66.04 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.308 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 90.8 p -49.44 -48.16 47.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.549 1.156 . . . . 0.0 109.996 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -54.4 -36.49 58.07 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.476 1.11 . . . . 0.0 110.958 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 68' ' ' TYR . . . . . 0.677 ' O ' HD11 ' A' ' 42' ' ' ILE . 30.0 m-85 -85.0 -14.05 48.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.463 0.743 . . . . 0.0 110.983 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 12.0 mtp -82.24 -44.31 16.48 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 1.129 . . . . 0.0 111.028 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 12.9 t70 -54.82 -55.09 33.95 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 109.302 179.958 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 71' ' ' ARG . . . . . 0.413 ' NE ' ' OD2' ' A' ' 26' ' ' ASP . 6.2 tpt180 -53.42 -52.7 58.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 110.302 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -51.49 -58.18 6.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.441 1.088 . . . . 0.0 109.251 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 73' ' ' GLU . . . . . 0.4 ' O ' ' C ' ' A' ' 74' ' ' ASN . 1.9 mt-10 -46.07 -65.53 0.53 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.494 1.121 . . . . 0.0 110.281 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 74' ' ' ASN . . . . . 0.4 ' C ' ' O ' ' A' ' 73' ' ' GLU . 1.6 m-20 -40.3 -47.36 2.48 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 1.138 . . . . 0.0 109.339 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.71 HD11 ' OD1' ' A' ' 26' ' ' ASP . 53.2 mt -61.06 -62.15 1.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.491 1.12 . . . . 0.0 109.333 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 76' ' ' LYS . . . . . 0.667 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.0 OUTLIER -46.48 -52.42 13.26 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.489 1.118 . . . . 0.0 109.281 179.974 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 77' ' ' LYS . . . . . 0.534 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -54.26 -30.77 51.66 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.113 . . . . 0.0 109.272 -179.982 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 78' ' ' TYR . . . . . 0.428 ' N ' ' O ' ' A' ' 75' ' ' ILE . 0.6 OUTLIER -88.41 -21.73 24.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.452 1.095 . . . . 0.0 111.016 179.987 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 79' ' ' LEU . . . . . 0.569 HD22 ' HG2' ' A' ' 32' ' ' GLN . 97.0 mt . . . . . 0 C--N 1.324 -0.528 0 O-C-N 124.552 1.157 . . . . 0.0 109.306 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 12' ' ' SER . . . . . 0.504 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 110.031 -0.359 . . . . 0.0 110.031 . . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.416 ' O ' ' N ' ' A' ' 16' ' ' VAL . 18.4 m -50.62 -56.45 11.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 110.385 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.533 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -42.36 -38.75 1.94 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.531 1.144 . . . . 0.0 109.27 -179.954 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 15' ' ' ALA . . . . . 0.556 ' HB2' ' CB ' ' A' ' 44' ' ' MET . . . -68.03 -48.06 66.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.563 1.164 . . . . 0.0 109.269 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.416 ' N ' ' O ' ' A' ' 13' ' ' THR . 35.3 t -54.47 -40.45 49.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.537 1.148 . . . . 0.0 109.286 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.71 -60.47 2.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 109.31 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.655 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -49.85 -36.25 11.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.514 1.133 . . . . 0.0 109.271 -179.996 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 1.048 HD11 HD11 ' A' ' 45' ' ' LEU . 36.1 mt -70.51 -40.97 73.2 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.47 1.106 . . . . 0.0 109.31 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.16 -51.54 67.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.539 1.149 . . . . 0.0 109.304 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 5.8 mmt85 -57.15 -48.83 77.73 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 110.321 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.409 ' HB2' ' HB2' ' A' ' 37' ' ' CYS . . . -45.2 -60.41 2.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.452 1.095 . . . . 0.0 109.301 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 66.2 t -40.47 -55.9 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 0.0 109.3 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 17.5 mt-10 -48.85 -56.55 8.42 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.47 1.106 . . . . 0.0 110.311 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 25' ' ' LEU . . . . . 0.85 HD13 ' HB3' ' A' ' 33' ' ' GLN . 32.1 mt -54.4 -41.15 68.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.46 1.1 . . . . 0.0 109.323 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 26' ' ' ASP . . . . . 0.469 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.5 OUTLIER -60.79 -30.5 70.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 0.0 109.298 -179.996 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -86.96 -23.19 25.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 0.0 109.324 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 28' ' ' GLU . . . . . 0.411 ' O ' ' CB ' ' A' ' 29' ' ' SER . 3.0 mm-40 -84.8 -0.95 55.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.461 1.1 . . . . 0.0 110.323 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 29' ' ' SER . . . . . 0.411 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 2.5 p 78.35 1.21 2.66 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.54 1.15 . . . . 0.0 110.027 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 30' ' ' ARG . . . . . 0.468 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 2.7 mtt180 -84.01 58.25 4.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.115 . . . . 0.0 110.298 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 31' ' ' TYR . . . . . 0.47 ' HB3' HG23 ' A' ' 75' ' ' ILE . 26.3 m-85 -53.58 -43.88 68.89 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 0.0 110.999 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 32' ' ' GLN . . . . . 0.482 ' HA ' HD13 ' A' ' 79' ' ' LEU . 0.0 OUTLIER -53.17 -19.86 3.39 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 110.28 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.85 ' HB3' HD13 ' A' ' 25' ' ' LEU . 1.5 mt-30 -103.17 -47.63 4.27 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.556 1.16 . . . . 0.0 110.309 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 34' ' ' ALA . . . . . 0.596 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -56.36 -31.56 63.91 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.124 . . . . 0.0 109.319 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 35' ' ' LEU . . . . . 0.672 HD11 ' HG3' ' A' ' 76' ' ' LYS . 3.1 tm? -66.7 -56.78 9.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.132 . . . . 0.0 109.32 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 36' ' ' VAL . . . . . 0.443 HG23 ' O ' ' A' ' 32' ' ' GLN . 30.3 t -51.05 -54.54 10.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.127 . . . . 0.0 109.292 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 37' ' ' CYS . . . . . 0.409 ' HB2' ' HB2' ' A' ' 22' ' ' ALA . 82.1 m -53.34 -55.51 24.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 0.0 108.305 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 38' ' ' TYR . . . . . 0.769 ' O ' HD12 ' A' ' 42' ' ' ILE . 1.8 m-85 -48.75 -45.62 40.0 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 110.969 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 34.2 mm-40 -58.4 -48.62 80.05 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.128 . . . . 0.0 110.299 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 40' ' ' GLU . . . . . 0.655 ' HB2' HG21 ' A' ' 18' ' ' VAL . 0.8 OUTLIER -53.36 -48.98 68.09 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.476 1.11 . . . . 0.0 110.291 179.994 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 41' ' ' GLY . . . . . 0.561 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -60.73 -52.59 51.53 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.505 1.128 . . . . 0.0 110.971 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 42' ' ' ILE . . . . . 0.769 HD12 ' O ' ' A' ' 38' ' ' TYR . 4.8 mt -51.51 -55.2 9.24 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.516 0.774 . . . . 0.0 109.296 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -49.66 -49.69 46.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 0.0 109.255 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 44' ' ' MET . . . . . 0.928 ' O ' HG23 ' A' ' 48' ' ' VAL . 30.3 mtm -59.05 -53.89 53.26 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.516 1.135 . . . . 0.0 111.037 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 1.048 HD11 HD11 ' A' ' 19' ' ' LEU . 11.3 mt -53.5 -52.75 58.59 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.479 1.112 . . . . 0.0 109.302 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 46' ' ' LEU . . . . . 0.46 ' HA ' HD23 ' A' ' 46' ' ' LEU . 6.8 mt -39.59 -60.96 0.88 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.517 1.136 . . . . 0.0 109.271 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 1.9 mt-30 -56.41 -34.97 67.27 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.432 1.083 . . . . 0.0 110.25 -179.927 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 48' ' ' VAL . . . . . 0.928 HG23 ' O ' ' A' ' 44' ' ' MET . 39.9 t -67.87 -64.19 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.441 1.088 . . . . 0.0 109.289 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 49' ' ' LEU . . . . . 0.647 HD23 ' HA ' ' A' ' 58' ' ' ARG . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.117 . . . . 0.0 109.293 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 58' ' ' ARG . . . . . 0.647 ' HA ' HD23 ' A' ' 49' ' ' LEU . 4.8 mtp85 . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 110.33 -0.248 . . . . 0.0 110.33 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 1.8 t -53.13 -55.57 23.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.439 1.087 . . . . 0.0 108.299 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 60' ' ' VAL . . . . . 0.412 ' O ' ' HB ' ' A' ' 63' ' ' THR . 69.2 t -61.99 -56.33 18.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.115 . . . . 0.0 109.305 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 61' ' ' LEU . . . . . 0.516 HD13 ' HA ' ' A' ' 49' ' ' LEU . 15.0 mt -45.64 -65.77 0.5 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.474 1.109 . . . . 0.0 109.276 -179.95 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 78.1 mtt180 -47.49 -32.06 4.86 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.472 1.107 . . . . 0.0 110.267 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 63' ' ' THR . . . . . 0.412 ' HB ' ' O ' ' A' ' 60' ' ' VAL . 1.0 OUTLIER -76.77 -31.49 57.07 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.507 1.129 . . . . 0.0 110.374 -179.962 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 64' ' ' LYS . . . . . 0.504 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 2.2 mtmp? -78.23 -55.39 5.3 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.488 1.118 . . . . 0.0 109.29 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.9 mt -45.86 -66.9 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.477 1.11 . . . . 0.0 109.313 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 2.5 t -50.81 -44.58 59.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 110.009 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -54.18 -36.61 57.28 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.555 1.16 . . . . 0.0 111.063 179.955 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 68' ' ' TYR . . . . . 0.65 ' CE2' HD13 ' A' ' 19' ' ' LEU . 51.2 m-85 -87.37 -9.7 54.08 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.49 0.759 . . . . 0.0 111.003 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 9.5 mtp -86.95 -46.64 9.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.145 . . . . 0.0 111.033 179.956 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 51.0 t0 -57.97 -45.7 86.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 109.276 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 6.6 tpt180 -64.64 -50.91 65.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.466 1.104 . . . . 0.0 110.294 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 72' ' ' ALA . . . . . 0.502 ' HB1' HD22 ' A' ' 35' ' ' LEU . . . -56.72 -53.23 60.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.496 1.122 . . . . 0.0 109.249 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 73' ' ' GLU . . . . . . . . . . . . . 4.0 mt-10 -47.99 -67.95 0.23 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.138 . . . . 0.0 110.263 -179.945 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -39.52 -43.76 1.32 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.497 1.123 . . . . 0.0 109.282 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.591 HG21 ' HB2' ' A' ' 35' ' ' LEU . 34.0 mt -65.0 -57.55 10.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 109.291 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 76' ' ' LYS . . . . . 0.672 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.3 OUTLIER -49.33 -51.34 35.06 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 109.329 179.981 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 77' ' ' LYS . . . . . 0.447 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -55.2 -27.48 46.28 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.45 1.094 . . . . 0.0 109.258 -179.974 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 78' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -91.36 -23.1 20.18 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 110.978 -179.967 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 79' ' ' LEU . . . . . 0.482 HD13 ' HA ' ' A' ' 32' ' ' GLN . 94.4 mt . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.281 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 12' ' ' SER . . . . . 0.518 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.9 OUTLIER . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 109.948 -0.39 . . . . 0.0 109.948 . . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 3.2 m -44.67 -54.69 5.94 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.527 1.142 . . . . 0.0 110.407 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.484 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -42.84 -40.99 3.1 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.143 . . . . 0.0 109.325 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 15' ' ' ALA . . . . . 0.518 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -63.89 -52.77 58.4 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 109.314 179.936 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 27.9 t -48.82 -40.17 11.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.138 . . . . 0.0 109.276 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.93 -60.55 2.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.131 . . . . 0.0 109.294 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.601 HG11 ' N ' ' A' ' 41' ' ' GLY . 0.3 OUTLIER -50.01 -30.22 6.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.553 1.158 . . . . 0.0 109.334 -179.979 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.993 HD11 HD11 ' A' ' 45' ' ' LEU . 72.7 mt -76.97 -40.39 47.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.547 1.155 . . . . 0.0 109.335 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.88 -47.31 85.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.543 1.152 . . . . 0.0 109.297 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 21' ' ' ARG . . . . . 0.522 ' NH2' HD11 ' A' ' 25' ' ' LEU . 0.1 OUTLIER -61.05 -53.94 51.0 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.46 1.1 . . . . 0.0 110.278 -179.972 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.652 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -42.27 -59.03 1.95 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.123 . . . . 0.0 109.283 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 3.0 t -41.93 -54.29 0.67 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.532 1.145 . . . . 0.0 109.283 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 24' ' ' GLU . . . . . 0.444 ' O ' ' N ' ' A' ' 27' ' ' ALA . 79.7 mm-40 -51.71 -62.39 1.66 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.126 . . . . 0.0 110.292 -179.95 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 25' ' ' LEU . . . . . 0.709 HD13 ' HB3' ' A' ' 33' ' ' GLN . 43.0 mt -45.8 -45.17 14.64 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.503 1.127 . . . . 0.0 109.3 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 26' ' ' ASP . . . . . 0.762 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.3 OUTLIER -57.05 -37.63 72.08 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.484 1.115 . . . . 0.0 109.301 -179.991 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 27' ' ' ALA . . . . . 0.444 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -76.9 -25.21 52.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.142 . . . . 0.0 109.308 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 28' ' ' GLU . . . . . 0.42 ' O ' ' CB ' ' A' ' 29' ' ' SER . 2.7 mm-40 -84.26 -0.72 53.43 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.526 1.141 . . . . 0.0 110.303 179.95 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 29' ' ' SER . . . . . 0.42 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 3.0 p 79.16 3.16 2.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.539 1.15 . . . . 0.0 110.023 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 30' ' ' ARG . . . . . 0.464 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 0.5 OUTLIER -87.43 61.28 6.52 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 110.276 -179.969 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 31' ' ' TYR . . . . . 0.61 ' HB3' HG23 ' A' ' 75' ' ' ILE . 29.1 m-85 -58.71 -36.83 74.89 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.122 . . . . 0.0 111.031 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -57.88 -19.66 31.11 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 110.328 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.709 ' HB3' HD13 ' A' ' 25' ' ' LEU . 13.6 mt-30 -105.22 -37.62 6.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.546 1.154 . . . . 0.0 110.261 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 34' ' ' ALA . . . . . 0.608 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -68.39 -20.24 64.67 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.141 . . . . 0.0 109.307 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 35' ' ' LEU . . . . . 0.624 HD11 ' HG3' ' A' ' 76' ' ' LYS . 2.2 tm? -69.31 -66.2 0.61 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.119 . . . . 0.0 109.318 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 36' ' ' VAL . . . . . 0.478 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 2.0 m -48.88 -49.28 15.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 109.339 179.948 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 37' ' ' CYS . . . . . 0.652 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 75.5 m -52.26 -60.02 3.71 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.514 1.134 . . . . 0.0 108.291 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 38' ' ' TYR . . . . . 0.942 ' O ' HD12 ' A' ' 42' ' ' ILE . 1.9 m-85 -49.21 -39.01 28.18 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 0.0 111.027 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 39' ' ' GLN . . . . . 0.447 ' HG3' HD13 ' A' ' 35' ' ' LEU . 3.5 mm-40 -73.03 -38.84 66.39 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.561 1.163 . . . . 0.0 110.263 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 40' ' ' GLU . . . . . 0.553 ' HB2' HG21 ' A' ' 18' ' ' VAL . 2.5 mm-40 -56.66 -42.77 79.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.14 . . . . 0.0 110.337 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 41' ' ' GLY . . . . . 0.601 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -72.96 -43.26 41.66 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.496 1.122 . . . . 0.0 111.022 179.966 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 42' ' ' ILE . . . . . 0.942 HD12 ' O ' ' A' ' 38' ' ' TYR . 4.6 mt -56.23 -54.19 30.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.5 0.765 . . . . 0.0 109.3 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 8.5 t0 -54.61 -39.55 68.0 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.538 1.149 . . . . 0.0 109.321 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 44' ' ' MET . . . . . 0.827 ' O ' HG23 ' A' ' 48' ' ' VAL . 33.9 mtm -69.82 -45.61 67.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.45 1.093 . . . . 0.0 110.964 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.993 HD11 HD11 ' A' ' 19' ' ' LEU . 5.0 mt -63.24 -49.09 75.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.452 1.095 . . . . 0.0 109.292 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 46' ' ' LEU . . . . . 0.465 ' HA ' HD23 ' A' ' 46' ' ' LEU . 6.7 mt -39.51 -57.58 1.43 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.478 1.111 . . . . 0.0 109.295 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 4.9 mt-30 -58.35 -38.25 76.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 110.343 179.944 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 48' ' ' VAL . . . . . 0.827 HG23 ' O ' ' A' ' 44' ' ' MET . 60.4 t -63.21 -50.11 80.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 0.0 109.333 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 49' ' ' LEU . . . . . 0.88 HD11 ' HG3' ' A' ' 62' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 109.276 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 58' ' ' ARG . . . . . 0.468 ' HG2' ' CD2' ' A' ' 49' ' ' LEU . 5.1 mtt-85 . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 110.315 -0.254 . . . . 0.0 110.315 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -57.05 -51.71 68.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 0.0 108.354 179.943 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 60' ' ' VAL . . . . . 0.404 ' O ' ' HB ' ' A' ' 63' ' ' THR . 95.0 t -59.69 -53.92 41.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.12 . . . . 0.0 109.314 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 61' ' ' LEU . . . . . 0.469 HD13 ' HA ' ' A' ' 49' ' ' LEU . 57.6 mt -51.61 -61.56 2.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.358 179.953 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 62' ' ' ARG . . . . . 0.88 ' HG3' HD11 ' A' ' 49' ' ' LEU . 4.8 mtt180 -47.72 -31.1 4.39 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 110.295 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 63' ' ' THR . . . . . 0.404 ' HB ' ' O ' ' A' ' 60' ' ' VAL . 1.0 OUTLIER -77.09 -31.73 56.17 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 110.406 -179.993 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 64' ' ' LYS . . . . . 0.594 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 4.2 mttm -78.0 -58.0 3.49 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 109.323 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 5.5 mt -46.77 -65.31 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.109 . . . . 0.0 109.255 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 11.8 t -52.54 -47.63 66.62 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 0.0 110.01 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -55.8 -20.98 27.99 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.463 1.102 . . . . 0.0 111.023 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 68' ' ' TYR . . . . . 0.776 ' O ' HD11 ' A' ' 42' ' ' ILE . 26.2 m-85 -102.48 -9.56 20.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 0.758 . . . . 0.0 111.004 179.97 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 20.7 mtp -87.0 -39.44 15.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 110.957 -179.949 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 11.3 t0 -59.72 -51.31 70.34 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.547 1.154 . . . . 0.0 109.266 -179.961 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 11.9 tpt180 -58.37 -48.08 81.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 0.0 110.33 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -54.36 -51.68 64.03 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 0.0 109.327 179.927 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 73' ' ' GLU . . . . . 0.409 ' O ' ' C ' ' A' ' 74' ' ' ASN . 1.9 mt-10 -52.64 -65.95 0.47 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.114 . . . . 0.0 110.335 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 74' ' ' ASN . . . . . 0.409 ' C ' ' O ' ' A' ' 73' ' ' GLU . 1.7 m-20 -39.52 -45.61 1.6 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 0.0 109.302 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.762 HD11 ' OD1' ' A' ' 26' ' ' ASP . 53.1 mt -63.09 -63.44 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 109.301 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 76' ' ' LYS . . . . . 0.624 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.1 OUTLIER -45.36 -53.04 9.11 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.505 1.128 . . . . 0.0 109.27 -179.985 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 77' ' ' LYS . . . . . 0.514 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -53.1 -33.47 52.35 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.532 1.145 . . . . 0.0 109.286 -179.964 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 78' ' ' TYR . . . . . 0.434 ' N ' ' O ' ' A' ' 75' ' ' ILE . 0.6 OUTLIER -85.45 -24.17 27.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 111.023 179.987 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 79' ' ' LEU . . . . . 0.48 ' N ' ' O ' ' A' ' 75' ' ' ILE . 99.2 mt . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.579 1.174 . . . . 0.0 109.276 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 12' ' ' SER . . . . . 0.573 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.964 -0.384 . . . . 0.0 109.964 . . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.41 ' O ' ' N ' ' A' ' 16' ' ' VAL . 1.1 m -52.37 -62.85 1.38 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.464 1.102 . . . . 0.0 110.397 -179.944 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.65 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -40.65 -37.21 0.7 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.291 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 15' ' ' ALA . . . . . 0.573 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -67.78 -52.85 32.44 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 109.318 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.544 HG23 ' O ' ' A' ' 12' ' ' SER . 33.5 t -48.8 -39.98 11.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.564 1.165 . . . . 0.0 109.255 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -73.39 -59.68 2.6 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.55 1.156 . . . . 0.0 109.282 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.538 HG11 ' N ' ' A' ' 41' ' ' GLY . 0.3 OUTLIER -49.74 -30.05 5.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.33 -179.992 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 1.069 HD11 HD11 ' A' ' 45' ' ' LEU . 85.9 mt -78.68 -40.69 33.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 109.305 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.36 -45.71 93.25 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.119 . . . . 0.0 109.338 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.36 -53.74 43.97 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.132 . . . . 0.0 110.288 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.626 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -40.82 -59.0 1.52 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.504 1.128 . . . . 0.0 109.283 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 54.1 t -41.6 -51.11 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.554 1.159 . . . . 0.0 109.313 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 24' ' ' GLU . . . . . 0.444 ' O ' ' N ' ' A' ' 27' ' ' ALA . 15.6 mt-10 -53.0 -62.12 1.86 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.522 1.139 . . . . 0.0 110.285 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 25' ' ' LEU . . . . . 0.782 HD13 ' HB3' ' A' ' 33' ' ' GLN . 41.5 mt -48.06 -42.56 28.95 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.525 1.14 . . . . 0.0 109.326 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 26' ' ' ASP . . . . . 0.713 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.4 OUTLIER -59.67 -33.27 71.34 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.526 1.141 . . . . 0.0 109.32 179.99 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 27' ' ' ALA . . . . . 0.444 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -83.52 -23.09 32.24 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.134 . . . . 0.0 109.28 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 28' ' ' GLU . . . . . 0.421 ' O ' ' CB ' ' A' ' 29' ' ' SER . 2.4 mm-40 -84.66 -1.25 55.84 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.574 1.171 . . . . 0.0 110.301 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 29' ' ' SER . . . . . 0.421 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 3.2 p 79.07 3.83 2.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.438 1.086 . . . . 0.0 110.006 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 30' ' ' ARG . . . . . 0.46 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 2.5 mtt180 -88.09 54.35 3.05 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.448 1.093 . . . . 0.0 110.222 -179.955 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 31' ' ' TYR . . . . . 0.474 ' HB3' HG23 ' A' ' 75' ' ' ILE . 29.2 m-85 -51.36 -36.54 43.62 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.556 1.16 . . . . 0.0 111.02 179.944 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 32' ' ' GLN . . . . . 0.445 ' HG2' HD22 ' A' ' 79' ' ' LEU . 0.0 OUTLIER -60.07 -17.64 40.96 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.55 1.156 . . . . 0.0 110.328 179.986 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.782 ' HB3' HD13 ' A' ' 25' ' ' LEU . 9.5 mt-30 -105.86 -37.66 6.61 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.447 1.092 . . . . 0.0 110.327 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 34' ' ' ALA . . . . . 0.57 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -69.36 -18.03 63.75 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.467 1.105 . . . . 0.0 109.273 -179.967 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 35' ' ' LEU . . . . . 0.697 HD11 ' HG3' ' A' ' 76' ' ' LYS . 2.9 tm? -71.02 -64.12 0.97 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.28 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 36' ' ' VAL . . . . . 0.491 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 1.6 m -50.07 -49.81 21.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.272 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 37' ' ' CYS . . . . . 0.626 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 81.2 m -52.65 -57.23 10.71 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.118 . . . . 0.0 108.303 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 38' ' ' TYR . . . . . 0.57 ' CD2' ' O ' ' A' ' 34' ' ' ALA . 1.0 OUTLIER -49.93 -43.06 49.64 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.097 . . . . 0.0 110.98 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 39' ' ' GLN . . . . . 0.468 ' HG3' HD13 ' A' ' 35' ' ' LEU . 3.7 mm-40 -69.7 -39.83 76.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 110.321 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 40' ' ' GLU . . . . . 0.532 ' CB ' HG21 ' A' ' 18' ' ' VAL . 3.3 mm-40 -54.98 -42.06 71.98 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 1.143 . . . . 0.0 110.312 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 41' ' ' GLY . . . . . 0.538 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -72.43 -45.88 35.59 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.549 1.155 . . . . 0.0 110.981 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 42' ' ' ILE . . . . . 0.567 HD12 ' O ' ' A' ' 38' ' ' TYR . 6.3 mt -52.48 -56.34 7.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.456 0.739 . . . . 0.0 109.344 179.955 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -51.16 -42.35 60.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.521 1.138 . . . . 0.0 109.292 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 44' ' ' MET . . . . . 0.827 ' O ' HG23 ' A' ' 48' ' ' VAL . 30.8 mtm -66.89 -48.49 68.55 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.111 . . . . 0.0 111.017 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 1.069 HD11 HD11 ' A' ' 19' ' ' LEU . 6.8 mt -59.94 -52.04 67.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 109.291 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 46' ' ' LEU . . . . . 0.479 ' HA ' HD23 ' A' ' 46' ' ' LEU . 6.8 mt -39.37 -57.26 1.43 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.145 . . . . 0.0 109.317 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 1.8 mt-30 -59.23 -38.54 80.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.127 . . . . 0.0 110.277 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 48' ' ' VAL . . . . . 0.827 HG23 ' O ' ' A' ' 44' ' ' MET . 91.5 t -62.4 -50.79 78.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.323 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 49' ' ' LEU . . . . . 0.695 HD11 ' HG3' ' A' ' 62' ' ' ARG . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.133 . . . . 0.0 109.309 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.307 -0.257 . . . . 0.0 110.307 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -58.14 -55.97 28.04 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.558 1.161 . . . . 0.0 108.295 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 97.4 t -54.93 -52.53 42.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.314 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 61' ' ' LEU . . . . . 0.589 HD13 ' HA ' ' A' ' 49' ' ' LEU . 34.6 mt -52.93 -64.25 0.88 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.504 1.127 . . . . 0.0 109.321 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 62' ' ' ARG . . . . . 0.695 ' HG3' HD11 ' A' ' 49' ' ' LEU . 9.9 mtp180 -46.94 -32.38 3.81 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 110.311 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -77.54 -32.6 54.04 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 110.435 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 64' ' ' LYS . . . . . 0.587 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 5.0 mtmt -77.93 -58.62 3.16 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.548 1.155 . . . . 0.0 109.301 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.7 mt -45.57 -64.59 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.457 1.098 . . . . 0.0 109.26 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 46.2 t -51.06 -52.66 41.18 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 109.986 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -50.7 -32.96 25.98 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.502 1.126 . . . . 0.0 111.003 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 68' ' ' TYR . . . . . 0.587 ' CD2' ' O ' ' A' ' 64' ' ' LYS . 36.9 m-85 -89.84 -18.44 26.21 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 0.762 . . . . 0.0 110.977 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 6.4 mtp -76.65 -38.4 54.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.455 1.097 . . . . 0.0 111.029 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 12.7 t70 -63.74 -55.31 24.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 109.308 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 2.6 tpt180 -53.17 -37.77 62.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.464 1.103 . . . . 0.0 110.288 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -67.41 -59.65 3.22 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.128 . . . . 0.0 109.298 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 73' ' ' GLU . . . . . 0.415 ' O ' ' C ' ' A' ' 74' ' ' ASN . 3.5 mt-10 -42.4 -68.18 0.21 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.462 1.101 . . . . 0.0 110.276 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 74' ' ' ASN . . . . . 0.415 ' C ' ' O ' ' A' ' 73' ' ' GLU . 0.4 OUTLIER -38.53 -51.65 1.6 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 109.303 -179.974 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.713 HD11 ' OD1' ' A' ' 26' ' ' ASP . 51.4 mt -56.69 -65.0 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 0.0 109.307 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 76' ' ' LYS . . . . . 0.697 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.0 OUTLIER -41.96 -55.34 3.17 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.119 . . . . 0.0 109.34 179.957 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 77' ' ' LYS . . . . . 0.425 ' N ' ' HE2' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -51.56 -45.24 62.99 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.53 1.144 . . . . 0.0 109.322 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 78' ' ' TYR . . . . . 0.422 ' CE2' HD23 ' A' ' 79' ' ' LEU . 1.5 t80 -69.54 -30.18 67.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 111.028 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 79' ' ' LEU . . . . . 0.446 ' N ' ' O ' ' A' ' 75' ' ' ILE . 83.9 mt . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.277 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 12' ' ' SER . . . . . 0.511 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 110.003 -0.369 . . . . 0.0 110.003 . . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.439 ' O ' ' N ' ' A' ' 16' ' ' VAL . 7.7 m -42.26 -58.62 2.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.146 . . . . 0.0 110.393 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.563 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -40.12 -40.68 1.13 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.488 1.118 . . . . 0.0 109.295 -179.961 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 15' ' ' ALA . . . . . 0.511 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -68.33 -49.16 62.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.483 1.115 . . . . 0.0 109.353 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.439 ' N ' ' O ' ' A' ' 13' ' ' THR . 29.3 t -53.22 -40.22 37.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 0.0 109.301 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.28 -60.6 2.15 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 1.131 . . . . 0.0 109.273 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.609 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -49.72 -35.74 10.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 109.316 -179.995 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 1.047 HD11 HD11 ' A' ' 45' ' ' LEU . 42.2 mt -70.94 -41.5 71.04 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.119 . . . . 0.0 109.263 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.21 -49.07 78.65 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 109.328 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 12.9 mmt180 -59.19 -54.22 49.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 110.302 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.655 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -41.99 -61.03 1.23 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.299 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 23' ' ' VAL . . . . . 0.406 ' C ' ' O ' ' A' ' 22' ' ' ALA . 3.1 t -39.53 -56.39 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.102 . . . . 0.0 109.315 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 72.7 mm-40 -49.93 -59.91 3.42 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.456 1.098 . . . . 0.0 110.277 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 25' ' ' LEU . . . . . 0.697 HD13 ' HB3' ' A' ' 33' ' ' GLN . 32.6 mt -48.41 -44.0 34.57 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 109.298 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 26' ' ' ASP . . . . . 0.741 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.5 OUTLIER -58.47 -35.68 72.55 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.548 1.155 . . . . 0.0 109.319 179.967 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -80.46 -25.67 38.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 109.315 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.9 mm-40 -85.14 3.44 39.03 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 110.339 179.941 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 1.6 p 74.25 2.97 4.27 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.144 . . . . 0.0 110.019 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 30' ' ' ARG . . . . . 0.495 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 41.2 mtt85 -85.42 58.01 4.79 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 0.0 110.289 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 31' ' ' TYR . . . . . 0.526 ' HB3' HG23 ' A' ' 75' ' ' ILE . 26.3 m-85 -56.1 -40.85 74.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 111.006 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -54.94 -18.99 5.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.453 1.096 . . . . 0.0 110.243 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.697 ' HB3' HD13 ' A' ' 25' ' ' LEU . 6.3 mt-30 -105.24 -37.95 6.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.575 1.172 . . . . 0.0 110.315 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 34' ' ' ALA . . . . . 0.601 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -68.07 -22.68 64.91 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.114 . . . . 0.0 109.294 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 35' ' ' LEU . . . . . 0.654 HD11 ' HG3' ' A' ' 76' ' ' LYS . 2.5 tm? -66.16 -65.06 0.73 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.534 1.146 . . . . 0.0 109.309 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 36' ' ' VAL . . . . . 0.481 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 1.9 m -51.96 -49.43 37.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.461 1.101 . . . . 0.0 109.282 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 37' ' ' CYS . . . . . 0.655 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 75.2 m -51.11 -57.54 8.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 1.14 . . . . 0.0 108.312 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 38' ' ' TYR . . . . . 0.905 ' O ' HD12 ' A' ' 42' ' ' ILE . 2.6 m-85 -53.12 -39.05 63.16 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.547 1.154 . . . . 0.0 111.044 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 39' ' ' GLN . . . . . 0.472 ' HG3' HD13 ' A' ' 35' ' ' LEU . 4.7 mm-40 -69.24 -43.87 73.14 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 110.322 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 40' ' ' GLU . . . . . 0.609 ' HB2' HG21 ' A' ' 18' ' ' VAL . 1.2 mt-10 -54.99 -43.86 73.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 0.0 110.341 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 41' ' ' GLY . . . . . 0.524 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -67.96 -53.33 23.5 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.544 1.152 . . . . 0.0 111.029 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 42' ' ' ILE . . . . . 0.905 HD12 ' O ' ' A' ' 38' ' ' TYR . 6.0 mt -48.92 -56.34 2.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.535 0.785 . . . . 0.0 109.345 179.954 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -49.87 -46.9 51.99 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.551 1.157 . . . . 0.0 109.332 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 44' ' ' MET . . . . . 0.776 ' O ' HG23 ' A' ' 48' ' ' VAL . 31.8 mtm -62.39 -53.4 55.58 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.539 1.15 . . . . 0.0 110.971 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 1.047 HD11 HD11 ' A' ' 19' ' ' LEU . 7.7 mt -54.53 -51.87 63.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.311 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 46' ' ' LEU . . . . . 0.527 HD23 ' HA ' ' A' ' 46' ' ' LEU . 7.1 mt -39.76 -58.4 1.35 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 109.29 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 4.4 mt-30 -58.57 -36.97 74.8 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.474 1.109 . . . . 0.0 110.293 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 48' ' ' VAL . . . . . 0.776 HG23 ' O ' ' A' ' 44' ' ' MET . 67.3 t -64.71 -53.53 41.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.52 1.138 . . . . 0.0 109.334 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 49' ' ' LEU . . . . . 0.774 HD11 ' HG3' ' A' ' 62' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 109.289 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 58' ' ' ARG . . . . . 0.472 ' HG2' ' CD2' ' A' ' 49' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 110.307 -0.257 . . . . 0.0 110.307 . . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.4 OUTLIER -58.11 -53.38 58.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.441 1.088 . . . . 0.0 108.298 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 60' ' ' VAL . . . . . 0.414 ' O ' ' HB ' ' A' ' 63' ' ' THR . 87.7 t -57.95 -52.11 62.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.519 1.137 . . . . 0.0 109.287 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 61' ' ' LEU . . . . . 0.44 ' O ' ' N ' ' A' ' 64' ' ' LYS . 14.2 mt -50.66 -60.23 3.25 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.528 1.142 . . . . 0.0 109.287 -179.947 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 62' ' ' ARG . . . . . 0.774 ' HG3' HD11 ' A' ' 49' ' ' LEU . 8.9 mtp180 -49.2 -29.39 5.53 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.513 1.133 . . . . 0.0 110.295 179.945 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 63' ' ' THR . . . . . 0.414 ' HB ' ' O ' ' A' ' 60' ' ' VAL . 0.9 OUTLIER -79.01 -28.78 43.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 110.399 -179.994 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 64' ' ' LYS . . . . . 0.588 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 0.8 OUTLIER -81.74 -53.95 5.78 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.154 . . . . 0.0 109.264 -179.953 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 65' ' ' ILE . . . . . 0.493 HG23 HG23 ' A' ' 42' ' ' ILE . 5.3 mt -48.37 -65.32 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 109.333 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 30.0 t -52.25 -46.2 65.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.984 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -55.14 -33.56 57.83 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.567 1.167 . . . . 0.0 110.956 -179.959 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 68' ' ' TYR . . . . . 0.826 ' O ' HD11 ' A' ' 42' ' ' ILE . 34.7 m-85 -89.89 -8.34 52.1 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 0.755 . . . . 0.0 111.018 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 5.7 mtp -88.33 -39.24 14.51 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.488 1.118 . . . . 0.0 110.998 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 14.7 t0 -64.19 -42.32 96.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 109.355 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 11.7 tpt180 -64.39 -45.37 87.97 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.475 1.109 . . . . 0.0 110.331 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -58.37 -52.4 65.76 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.494 1.121 . . . . 0.0 109.298 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 73' ' ' GLU . . . . . 0.419 ' O ' ' C ' ' A' ' 74' ' ' ASN . 4.5 mt-10 -50.79 -67.91 0.21 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 110.296 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 74' ' ' ASN . . . . . 0.419 ' C ' ' O ' ' A' ' 73' ' ' GLU . 0.4 OUTLIER -39.13 -41.97 0.89 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 109.343 179.982 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.741 HD11 ' OD1' ' A' ' 26' ' ' ASP . 42.7 mt -66.16 -63.27 0.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 109.289 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 76' ' ' LYS . . . . . 0.654 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.6 OUTLIER -46.64 -50.85 17.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.108 . . . . 0.0 109.33 179.995 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 77' ' ' LYS . . . . . 0.5 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -55.28 -30.89 61.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 109.308 179.989 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 78' ' ' TYR . . . . . 0.438 ' N ' ' O ' ' A' ' 75' ' ' ILE . 0.4 OUTLIER -87.64 -24.41 23.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 0.0 111.04 179.961 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 79' ' ' LEU . . . . . 0.462 ' N ' ' O ' ' A' ' 75' ' ' ILE . 96.4 mt . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 12' ' ' SER . . . . . 0.709 ' O ' HG23 ' A' ' 16' ' ' VAL . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.94 -0.392 . . . . 0.0 109.94 . . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.2 m -59.27 -60.6 3.6 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.492 1.12 . . . . 0.0 110.392 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.531 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -41.77 -38.86 1.57 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.278 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 15' ' ' ALA . . . . . 0.461 ' HB2' ' CB ' ' A' ' 44' ' ' MET . . . -65.64 -51.41 59.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 0.0 109.28 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.709 HG23 ' O ' ' A' ' 12' ' ' SER . 34.1 t -50.53 -40.06 18.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.451 1.094 . . . . 0.0 109.332 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.81 -59.73 2.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.445 1.09 . . . . 0.0 109.315 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.597 HG11 ' N ' ' A' ' 41' ' ' GLY . 0.3 OUTLIER -49.65 -31.8 6.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 0.0 109.283 -179.968 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 1.036 HD11 HD11 ' A' ' 45' ' ' LEU . 73.4 mt -76.6 -40.05 50.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.425 1.078 . . . . 0.0 109.284 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.74 -46.07 87.0 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 109.28 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 9.1 mmt180 -62.08 -51.57 67.4 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.474 1.109 . . . . 0.0 110.319 179.958 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.633 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -43.86 -56.25 4.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.104 . . . . 0.0 109.303 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 54.4 t -46.15 -49.46 5.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.132 . . . . 0.0 109.253 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 14.1 mt-10 -54.19 -55.32 29.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 110.319 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 25' ' ' LEU . . . . . 0.606 HD13 ' CB ' ' A' ' 33' ' ' GLN . 40.5 mt -55.02 -45.1 75.13 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.477 1.111 . . . . 0.0 109.314 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 26' ' ' ASP . . . . . 0.698 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.4 OUTLIER -57.13 -30.77 64.69 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.518 1.136 . . . . 0.0 109.276 179.985 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -85.13 -23.97 28.2 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.493 1.121 . . . . 0.0 109.322 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 28' ' ' GLU . . . . . 0.412 ' O ' ' CB ' ' A' ' 29' ' ' SER . 3.3 mm-40 -85.2 0.72 50.91 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 110.326 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 29' ' ' SER . . . . . 0.412 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 2.8 p 78.59 1.49 2.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.453 1.095 . . . . 0.0 109.94 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 30' ' ' ARG . . . . . 0.463 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 1.0 OUTLIER -86.05 62.64 7.57 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.127 . . . . 0.0 110.248 -179.981 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 31' ' ' TYR . . . . . . . . . . . . . 29.3 m-85 -59.35 -35.18 73.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 110.983 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 32' ' ' GLN . . . . . 0.62 ' HG2' HD22 ' A' ' 79' ' ' LEU . 0.3 OUTLIER -60.88 -19.72 60.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 0.0 110.31 -179.992 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.606 ' CB ' HD13 ' A' ' 25' ' ' LEU . 11.0 mt-30 -104.95 -35.41 7.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 110.32 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 34' ' ' ALA . . . . . 0.575 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -69.55 -19.11 63.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 0.0 109.324 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 35' ' ' LEU . . . . . 0.708 HD11 ' HG3' ' A' ' 76' ' ' LYS . 2.9 tm? -71.69 -64.13 0.99 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.274 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 36' ' ' VAL . . . . . 0.478 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 1.6 m -49.42 -48.94 18.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 109.26 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 37' ' ' CYS . . . . . 0.633 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 65.2 m -53.76 -57.49 10.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 108.345 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 38' ' ' TYR . . . . . 0.835 ' O ' HD12 ' A' ' 42' ' ' ILE . 1.1 m-85 -50.04 -41.8 48.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.547 1.154 . . . . 0.0 111.032 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 39' ' ' GLN . . . . . 0.466 ' HG3' HD13 ' A' ' 35' ' ' LEU . 3.8 mm-40 -70.35 -42.24 72.11 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.518 1.136 . . . . 0.0 110.282 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 40' ' ' GLU . . . . . 0.561 ' HB2' HG21 ' A' ' 18' ' ' VAL . 1.2 mm-40 -53.87 -43.96 70.03 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.491 1.12 . . . . 0.0 110.299 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 41' ' ' GLY . . . . . 0.597 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -70.05 -46.48 51.21 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.508 1.13 . . . . 0.0 111.004 179.959 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 42' ' ' ILE . . . . . 0.835 HD12 ' O ' ' A' ' 38' ' ' TYR . 4.9 mt -54.35 -55.78 13.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.515 0.773 . . . . 0.0 109.329 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 11.3 t0 -49.17 -45.69 44.32 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.55 1.156 . . . . 0.0 109.286 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 44' ' ' MET . . . . . 0.531 ' SD ' ' HB3' ' A' ' 14' ' ' ALA . 33.1 mtm -63.17 -55.64 23.45 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 1.147 . . . . 0.0 111.009 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 1.036 HD11 HD11 ' A' ' 19' ' ' LEU . 9.4 mt -52.14 -51.89 55.06 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.316 179.954 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 46' ' ' LEU . . . . . 0.476 ' HA ' HD23 ' A' ' 46' ' ' LEU . 6.4 mt -39.2 -57.63 1.3 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.103 . . . . 0.0 109.318 179.933 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 1.9 mt-30 -59.14 -38.68 80.25 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.144 . . . . 0.0 110.286 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 48' ' ' VAL . . . . . 0.46 HG23 ' O ' ' A' ' 44' ' ' MET . 77.6 t -62.72 -50.89 77.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.462 1.101 . . . . 0.0 109.301 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 49' ' ' LEU . . . . . 0.857 HD11 ' HG3' ' A' ' 62' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 109.292 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 58' ' ' ARG . . . . . 0.434 ' HG2' ' CD2' ' A' ' 49' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.297 -0.26 . . . . 0.0 110.297 . . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -60.2 -47.22 86.89 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.526 1.141 . . . . 0.0 108.291 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 97.9 t -64.15 -54.9 25.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.527 1.142 . . . . 0.0 109.252 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 61' ' ' LEU . . . . . 0.546 HD13 ' HA ' ' A' ' 49' ' ' LEU . 34.3 mt -51.13 -62.92 1.32 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 1.132 . . . . 0.0 109.313 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 62' ' ' ARG . . . . . 0.857 ' HG3' HD11 ' A' ' 49' ' ' LEU . 4.9 mtt-85 -47.31 -30.44 3.15 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.521 1.138 . . . . 0.0 110.319 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -81.43 -31.17 33.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 1.137 . . . . 0.0 110.401 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 64' ' ' LYS . . . . . 0.589 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 2.3 mtmt -79.13 -54.99 5.44 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.14 . . . . 0.0 109.358 179.938 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.9 mt -47.6 -66.28 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.483 1.114 . . . . 0.0 109.298 179.968 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 4.3 t -50.27 -49.5 53.13 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 109.949 -179.959 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -53.09 -31.88 41.61 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.536 1.147 . . . . 0.0 111.016 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 68' ' ' TYR . . . . . 0.603 ' O ' HD11 ' A' ' 42' ' ' ILE . 33.5 m-85 -90.61 -14.24 32.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 0.786 . . . . 0.0 111.044 179.959 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 15.2 mtp -82.66 -38.92 22.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.539 1.149 . . . . 0.0 111.02 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 10.1 t0 -59.87 -47.56 85.27 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.496 1.123 . . . . 0.0 109.324 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 7.3 tpt180 -61.83 -47.02 86.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 110.31 179.955 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -57.69 -54.38 47.55 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.55 1.156 . . . . 0.0 109.314 179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 73' ' ' GLU . . . . . 0.416 ' O ' ' C ' ' A' ' 74' ' ' ASN . 0.6 OUTLIER -49.27 -69.17 0.12 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.527 1.142 . . . . 0.0 110.287 -179.968 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 74' ' ' ASN . . . . . 0.416 ' C ' ' O ' ' A' ' 73' ' ' GLU . 0.5 OUTLIER -38.89 -42.89 0.89 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.554 1.158 . . . . 0.0 109.32 180.0 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.698 HD11 ' OD1' ' A' ' 26' ' ' ASP . 31.6 mt -65.04 -61.95 1.46 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.527 1.142 . . . . 0.0 109.329 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 76' ' ' LYS . . . . . 0.708 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.1 OUTLIER -48.23 -48.74 34.93 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.525 1.141 . . . . 0.0 109.266 -179.979 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 77' ' ' LYS . . . . . 0.424 ' N ' ' HE2' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -58.84 -27.0 64.7 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.505 1.128 . . . . 0.0 109.312 179.991 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 78' ' ' TYR . . . . . 0.435 ' N ' ' O ' ' A' ' 75' ' ' ILE . 0.8 OUTLIER -91.13 -21.89 20.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 110.981 179.99 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 79' ' ' LEU . . . . . 0.62 HD22 ' HG2' ' A' ' 32' ' ' GLN . 71.3 mt . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.51 1.131 . . . . 0.0 109.329 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 12' ' ' SER . . . . . 0.544 ' O ' HG23 ' A' ' 16' ' ' VAL . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.005 -0.369 . . . . 0.0 110.005 . . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.9 m -54.06 -56.63 16.21 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.523 1.14 . . . . 0.0 110.425 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.609 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -46.04 -34.04 3.82 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.458 1.099 . . . . 0.0 109.319 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 15' ' ' ALA . . . . . 0.525 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -71.52 -54.52 10.28 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.496 1.122 . . . . 0.0 109.307 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.544 HG23 ' O ' ' A' ' 12' ' ' SER . 37.3 t -45.5 -38.72 2.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.296 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -75.36 -59.59 2.68 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 109.264 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.568 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -49.35 -30.56 4.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 109.316 -179.978 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 1.068 HD11 HD11 ' A' ' 45' ' ' LEU . 92.8 mt -77.34 -42.66 35.81 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.125 . . . . 0.0 109.292 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -59.54 -44.87 93.1 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.494 1.121 . . . . 0.0 109.292 -179.967 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 12.0 mmt180 -64.65 -51.39 62.82 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 110.292 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.571 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -43.5 -57.02 3.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.533 1.146 . . . . 0.0 109.301 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 52.9 t -44.0 -51.36 1.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.518 1.137 . . . . 0.0 109.322 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 23.0 mt-10 -52.89 -61.38 2.33 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.489 1.118 . . . . 0.0 110.346 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 25' ' ' LEU . . . . . 0.664 HD13 ' HB3' ' A' ' 33' ' ' GLN . 39.2 mt -49.17 -43.09 41.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 109.276 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 26' ' ' ASP . . . . . 0.684 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.3 OUTLIER -58.89 -34.22 71.41 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.461 1.101 . . . . 0.0 109.315 179.982 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -80.96 -25.18 37.57 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.503 1.127 . . . . 0.0 109.31 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 28' ' ' GLU . . . . . 0.413 ' O ' ' CB ' ' A' ' 29' ' ' SER . 4.2 mm-40 -84.09 -0.15 50.73 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.492 1.12 . . . . 0.0 110.348 179.935 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 29' ' ' SER . . . . . 0.413 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 2.7 p 78.61 2.77 2.6 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.562 1.164 . . . . 0.0 109.978 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 30' ' ' ARG . . . . . 0.466 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 1.6 mtt85 -87.07 63.11 7.73 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.129 . . . . 0.0 110.288 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 31' ' ' TYR . . . . . 0.57 ' HB3' HG23 ' A' ' 75' ' ' ILE . 29.2 m-85 -60.59 -34.65 74.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.437 1.086 . . . . 0.0 110.941 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 32' ' ' GLN . . . . . 0.401 ' HG2' HD22 ' A' ' 79' ' ' LEU . 0.0 OUTLIER -58.94 -19.87 46.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.107 . . . . 0.0 110.279 -179.999 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.664 ' HB3' HD13 ' A' ' 25' ' ' LEU . 11.2 mt-30 -105.78 -36.72 6.95 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.488 1.118 . . . . 0.0 110.318 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 34' ' ' ALA . . . . . 0.58 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -69.17 -19.83 64.0 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.547 1.154 . . . . 0.0 109.319 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 35' ' ' LEU . . . . . 0.642 HD11 ' HG3' ' A' ' 76' ' ' LYS . 2.6 tm? -70.09 -64.38 0.9 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.43 1.082 . . . . 0.0 109.298 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 36' ' ' VAL . . . . . 0.477 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 1.8 m -50.62 -49.16 26.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.135 . . . . 0.0 109.271 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 37' ' ' CYS . . . . . 0.571 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 73.6 m -51.9 -58.65 5.85 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.132 . . . . 0.0 108.279 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 38' ' ' TYR . . . . . 0.788 ' O ' HD12 ' A' ' 42' ' ' ILE . 1.6 m-85 -50.01 -40.61 45.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 111.005 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 5.5 mm-40 -70.02 -41.35 74.4 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 110.263 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 40' ' ' GLU . . . . . 0.568 ' HB2' HG21 ' A' ' 18' ' ' VAL . 1.8 mm-40 -54.72 -44.64 73.67 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.458 1.099 . . . . 0.0 110.281 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 41' ' ' GLY . . . . . 0.561 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -70.2 -45.06 57.7 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.517 1.136 . . . . 0.0 111.0 -179.954 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 42' ' ' ILE . . . . . 0.788 HD12 ' O ' ' A' ' 38' ' ' TYR . 5.3 mt -54.92 -59.11 2.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.528 0.781 . . . . 0.0 109.308 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -50.86 -37.42 43.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.33 179.965 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 44' ' ' MET . . . . . 0.643 ' O ' HG23 ' A' ' 48' ' ' VAL . 25.2 mtm -69.6 -47.03 64.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 110.962 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 1.068 HD11 HD11 ' A' ' 19' ' ' LEU . 4.5 mt -63.04 -48.98 76.4 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.55 1.156 . . . . 0.0 109.278 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 46' ' ' LEU . . . . . 0.455 ' HA ' HD23 ' A' ' 46' ' ' LEU . 6.7 mt -39.11 -56.06 1.52 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.153 . . . . 0.0 109.291 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 5.3 mt-30 -59.16 -40.08 84.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.433 1.083 . . . . 0.0 110.3 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 48' ' ' VAL . . . . . 0.643 HG23 ' O ' ' A' ' 44' ' ' MET . 93.8 t -60.65 -48.87 86.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 0.0 109.262 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 49' ' ' LEU . . . . . 0.856 HD11 ' HG3' ' A' ' 62' ' ' ARG . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.118 . . . . 0.0 109.286 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.261 0 N-CA-C 110.3 -0.259 . . . . 0.0 110.3 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER -56.63 -58.12 9.44 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 108.311 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 90.7 t -52.5 -49.37 44.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.131 . . . . 0.0 109.329 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 61' ' ' LEU . . . . . 0.505 HD13 ' HA ' ' A' ' 49' ' ' LEU . 55.7 mt -55.32 -65.25 0.62 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.146 . . . . 0.0 109.292 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 62' ' ' ARG . . . . . 0.856 ' HG3' HD11 ' A' ' 49' ' ' LEU . 0.6 OUTLIER -47.81 -30.35 3.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 110.307 179.971 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -78.88 -30.98 45.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 110.425 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 64' ' ' LYS . . . . . 0.596 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 0.8 OUTLIER -79.67 -58.08 3.36 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.517 1.135 . . . . 0.0 109.318 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.3 mt -43.83 -64.26 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 109.311 179.944 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -52.83 -53.7 44.94 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.468 1.105 . . . . 0.0 109.997 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -50.2 -22.87 5.31 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.558 1.161 . . . . 0.0 110.981 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 68' ' ' TYR . . . . . 0.596 ' CD2' ' O ' ' A' ' 64' ' ' LYS . 29.6 m-85 -101.16 -18.49 16.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.499 0.764 . . . . 0.0 111.012 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 1.1 mtp -79.01 -41.48 28.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.112 . . . . 0.0 110.957 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 30.0 t70 -56.0 -52.12 65.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 109.281 -179.938 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 5.0 tpt180 -58.49 -49.63 76.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.528 1.143 . . . . 0.0 110.3 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -53.56 -55.12 28.34 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 0.0 109.265 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 73' ' ' GLU . . . . . 0.41 ' O ' ' C ' ' A' ' 74' ' ' ASN . 1.9 mt-10 -50.78 -68.11 0.2 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 110.301 -179.954 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 74' ' ' ASN . . . . . 0.41 ' C ' ' O ' ' A' ' 73' ' ' GLU . 0.6 OUTLIER -39.18 -45.96 1.4 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.311 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.684 HD11 ' OD1' ' A' ' 26' ' ' ASP . 42.4 mt -61.02 -60.6 2.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 109.34 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 76' ' ' LYS . . . . . 0.642 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.0 OUTLIER -49.31 -51.03 36.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 0.0 109.249 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 77' ' ' LYS . . . . . 0.414 ' N ' ' HE2' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -55.61 -25.96 41.48 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.466 1.104 . . . . 0.0 109.304 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 78' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -93.39 -23.48 18.41 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.429 1.08 . . . . 0.0 110.987 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 79' ' ' LEU . . . . . 0.465 ' N ' ' O ' ' A' ' 75' ' ' ILE . 96.4 mt . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.486 1.117 . . . . 0.0 109.253 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 12' ' ' SER . . . . . 0.808 ' O ' HG23 ' A' ' 16' ' ' VAL . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 110.029 -0.359 . . . . 0.0 110.029 . . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.1 m -58.79 -61.88 2.29 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.484 1.115 . . . . 0.0 110.429 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.669 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -44.12 -36.6 2.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.117 . . . . 0.0 109.319 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 15' ' ' ALA . . . . . 0.425 ' HB2' ' CB ' ' A' ' 44' ' ' MET . . . -67.68 -48.75 65.71 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.458 1.099 . . . . 0.0 109.308 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.808 HG23 ' O ' ' A' ' 12' ' ' SER . 34.6 t -53.12 -39.76 35.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 0.0 109.298 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -73.54 -60.43 2.25 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.43 1.081 . . . . 0.0 109.285 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.606 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -48.71 -40.32 11.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.548 1.155 . . . . 0.0 109.311 -179.984 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 1.076 HD11 HD11 ' A' ' 45' ' ' LEU . 50.7 mt -65.63 -45.64 82.3 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 109.357 179.946 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.36 -50.49 71.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.41 1.069 . . . . 0.0 109.314 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 13.3 mmt180 -57.81 -54.43 46.98 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.118 . . . . 0.0 110.31 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.585 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -42.98 -56.18 3.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.128 . . . . 0.0 109.28 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 3.0 t -46.65 -51.08 4.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 109.274 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 24' ' ' GLU . . . . . 0.417 ' O ' ' N ' ' A' ' 27' ' ' ALA . 70.1 mm-40 -55.41 -60.53 3.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 110.275 -179.95 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 25' ' ' LEU . . . . . 0.641 HD13 ' HB3' ' A' ' 33' ' ' GLN . 31.9 mt -47.22 -45.57 23.45 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 0.0 109.293 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 26' ' ' ASP . . . . . 0.698 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.4 OUTLIER -57.16 -35.86 70.06 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.145 . . . . 0.0 109.304 179.996 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 27' ' ' ALA . . . . . 0.417 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -77.77 -26.92 50.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.427 1.079 . . . . 0.0 109.266 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 3.3 mm-40 -84.44 1.52 45.03 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 110.307 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 3.0 p 77.23 4.22 3.22 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 110.017 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 30' ' ' ARG . . . . . 0.473 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 67.7 mtt180 -86.57 64.16 8.37 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 110.322 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 31' ' ' TYR . . . . . 0.573 ' HB3' HG23 ' A' ' 75' ' ' ILE . 26.6 m-85 -61.87 -35.74 79.2 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.529 1.143 . . . . 0.0 110.98 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 32' ' ' GLN . . . . . 0.57 ' HG2' HD22 ' A' ' 79' ' ' LEU . 0.1 OUTLIER -59.98 -18.88 49.0 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.486 1.116 . . . . 0.0 110.318 -179.988 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.641 ' HB3' HD13 ' A' ' 25' ' ' LEU . 8.2 mt-30 -107.04 -36.56 6.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.127 . . . . 0.0 110.313 -180.0 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 34' ' ' ALA . . . . . 0.598 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -68.79 -22.74 64.26 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.126 . . . . 0.0 109.317 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 35' ' ' LEU . . . . . 0.609 ' HB2' HG21 ' A' ' 75' ' ' ILE . 2.5 tm? -67.21 -64.87 0.77 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.539 1.149 . . . . 0.0 109.292 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 36' ' ' VAL . . . . . 0.48 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 1.9 m -51.46 -49.48 32.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 109.312 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 37' ' ' CYS . . . . . 0.585 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 73.1 m -51.82 -53.83 35.77 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.507 1.129 . . . . 0.0 108.335 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 38' ' ' TYR . . . . . 0.922 ' O ' HD12 ' A' ' 42' ' ' ILE . 1.9 m-85 -56.35 -38.12 70.93 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 0.0 110.961 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 39' ' ' GLN . . . . . 0.491 ' HG3' HD13 ' A' ' 35' ' ' LEU . 3.0 mm-40 -71.49 -41.42 69.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 110.277 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 40' ' ' GLU . . . . . 0.606 ' HB2' HG21 ' A' ' 18' ' ' VAL . 2.0 mt-10 -55.57 -42.61 74.94 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 0.0 110.332 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 41' ' ' GLY . . . . . 0.501 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -71.13 -49.18 28.26 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.51 1.131 . . . . 0.0 111.036 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 42' ' ' ILE . . . . . 0.922 HD12 ' O ' ' A' ' 38' ' ' TYR . 5.7 mt -51.73 -49.34 35.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.537 0.786 . . . . 0.0 109.32 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 1.3 t0 -57.09 -47.07 81.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.095 . . . . 0.0 109.298 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 44' ' ' MET . . . . . 0.876 ' O ' HG23 ' A' ' 48' ' ' VAL . 31.7 mtm -62.14 -47.04 86.35 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.527 1.142 . . . . 0.0 111.028 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 1.076 HD11 HD11 ' A' ' 19' ' ' LEU . 5.9 mt -60.74 -51.33 69.79 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.303 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 46' ' ' LEU . . . . . 0.408 ' C ' ' O ' ' A' ' 45' ' ' LEU . 6.8 mt -39.56 -56.39 1.66 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.524 1.14 . . . . 0.0 109.307 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 5.3 mt-30 -59.43 -38.49 80.8 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.144 . . . . 0.0 110.298 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 48' ' ' VAL . . . . . 0.876 HG23 ' O ' ' A' ' 44' ' ' MET . 60.0 t -62.05 -58.2 8.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.56 1.163 . . . . 0.0 109.326 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 49' ' ' LEU . . . . . 0.557 HD23 ' HA ' ' A' ' 58' ' ' ARG . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.479 1.112 . . . . 0.0 109.286 -180.0 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 58' ' ' ARG . . . . . 0.557 ' HA ' HD23 ' A' ' 49' ' ' LEU . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 110.3 -0.259 . . . . 0.0 110.3 . . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -54.77 -55.12 33.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.11 . . . . 0.0 108.3 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 60' ' ' VAL . . . . . 0.409 ' O ' ' HB ' ' A' ' 63' ' ' THR . 92.4 t -60.58 -53.09 53.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.543 1.152 . . . . 0.0 109.292 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 61' ' ' LEU . . . . . 0.504 HD13 ' HA ' ' A' ' 49' ' ' LEU . 21.2 mt -48.34 -67.06 0.3 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 1.109 . . . . 0.0 109.267 -179.962 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 7.3 mtt180 -47.09 -32.83 4.43 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.54 1.15 . . . . 0.0 110.344 179.965 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 63' ' ' THR . . . . . 0.409 ' HB ' ' O ' ' A' ' 60' ' ' VAL . 1.0 OUTLIER -73.52 -33.03 64.55 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 0.0 110.381 179.995 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 64' ' ' LYS . . . . . 0.567 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 1.0 OUTLIER -75.57 -55.28 5.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.455 1.097 . . . . 0.0 109.281 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 65' ' ' ILE . . . . . 0.487 HG23 HG23 ' A' ' 42' ' ' ILE . 4.7 mt -46.63 -68.4 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.136 . . . . 0.0 109.284 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 66' ' ' SER . . . . . 0.405 ' N ' HG22 ' A' ' 65' ' ' ILE . 3.6 t -50.48 -45.29 56.2 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.494 1.121 . . . . 0.0 109.995 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -54.2 -36.31 56.76 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.535 1.147 . . . . 0.0 111.043 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 68' ' ' TYR . . . . . 0.768 ' O ' HD11 ' A' ' 42' ' ' ILE . 43.3 m-85 -87.57 -9.73 53.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 0.76 . . . . 0.0 111.012 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 13.4 mtp -84.47 -43.83 14.23 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.504 1.128 . . . . 0.0 111.018 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 33.4 t0 -55.82 -52.32 64.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.101 . . . . 0.0 109.323 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 7.1 tpt180 -57.23 -47.85 80.29 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.475 1.109 . . . . 0.0 110.284 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -55.34 -51.04 68.06 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 109.258 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 73' ' ' GLU . . . . . 0.405 ' O ' ' C ' ' A' ' 74' ' ' ASN . 5.4 mt-10 -52.43 -65.43 0.56 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.46 1.1 . . . . 0.0 110.342 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 74' ' ' ASN . . . . . 0.405 ' C ' ' O ' ' A' ' 73' ' ' GLU . 1.7 m-20 -39.99 -45.98 2.0 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.447 1.092 . . . . 0.0 109.324 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.698 HD11 ' OD1' ' A' ' 26' ' ' ASP . 51.1 mt -62.94 -61.72 1.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.114 . . . . 0.0 109.268 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 76' ' ' LYS . . . . . 0.582 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.2 OUTLIER -46.46 -53.25 11.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 109.256 -179.947 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 77' ' ' LYS . . . . . 0.536 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -53.38 -30.7 41.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.132 . . . . 0.0 109.317 -179.98 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 78' ' ' TYR . . . . . 0.43 ' N ' ' O ' ' A' ' 75' ' ' ILE . 0.6 OUTLIER -88.78 -21.06 23.97 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 111.02 -179.987 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 79' ' ' LEU . . . . . 0.57 HD22 ' HG2' ' A' ' 32' ' ' GLN . 96.7 mt . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 0.0 109.303 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 12' ' ' SER . . . . . 0.583 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.3 OUTLIER . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 110.037 -0.357 . . . . 0.0 110.037 . . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.456 ' O ' ' N ' ' A' ' 16' ' ' VAL . 1.1 m -51.95 -62.61 1.52 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.525 1.141 . . . . 0.0 110.365 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.709 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -41.06 -38.1 0.96 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 109.313 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 15' ' ' ALA . . . . . 0.583 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -65.59 -49.78 67.54 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.439 1.087 . . . . 0.0 109.325 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.497 HG23 ' O ' ' A' ' 12' ' ' SER . 39.0 t -51.35 -40.16 23.08 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.447 1.092 . . . . 0.0 109.257 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -74.36 -59.48 2.71 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.106 . . . . 0.0 109.297 -179.965 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.687 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -48.31 -38.84 8.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 109.282 179.975 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 1.046 HD11 HD11 ' A' ' 45' ' ' LEU . 71.7 mt -68.28 -45.61 72.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.529 1.143 . . . . 0.0 109.338 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.94 -46.06 82.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 109.332 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 14.1 mmt180 -63.69 -54.97 27.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.546 1.154 . . . . 0.0 110.278 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.734 ' HB2' ' HB3' ' A' ' 37' ' ' CYS . . . -42.7 -52.91 4.74 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.297 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 2.9 t -49.16 -48.02 17.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 0.0 109.308 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 24' ' ' GLU . . . . . 0.439 ' O ' ' N ' ' A' ' 27' ' ' ALA . 26.3 mm-40 -58.33 -62.16 2.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.141 . . . . 0.0 110.283 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 25' ' ' LEU . . . . . 0.682 HD13 ' HB3' ' A' ' 33' ' ' GLN . 44.9 mt -46.06 -44.8 15.7 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.472 1.107 . . . . 0.0 109.306 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 26' ' ' ASP . . . . . 0.657 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.5 OUTLIER -57.77 -37.84 74.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.531 1.144 . . . . 0.0 109.332 -179.998 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 27' ' ' ALA . . . . . 0.439 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -77.31 -25.03 50.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.257 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 28' ' ' GLU . . . . . 0.432 ' O ' ' CB ' ' A' ' 29' ' ' SER . 2.3 mm-40 -84.69 -0.69 54.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.475 1.109 . . . . 0.0 110.26 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 29' ' ' SER . . . . . 0.432 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 2.9 p 79.85 0.28 2.12 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.568 1.167 . . . . 0.0 109.966 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 30' ' ' ARG . . . . . 0.472 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 0.8 OUTLIER -84.79 64.87 8.83 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 110.276 -179.997 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 31' ' ' TYR . . . . . 0.572 ' HB3' HG23 ' A' ' 75' ' ' ILE . 29.1 m-85 -61.03 -39.91 91.59 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.549 1.156 . . . . 0.0 111.001 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -55.66 -19.59 11.17 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.12 . . . . 0.0 110.327 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.682 ' HB3' HD13 ' A' ' 25' ' ' LEU . 11.6 mt-30 -105.18 -37.27 6.96 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.119 . . . . 0.0 110.318 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 34' ' ' ALA . . . . . 0.604 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -69.4 -20.18 63.81 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.439 1.087 . . . . 0.0 109.31 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 35' ' ' LEU . . . . . 0.643 HD11 ' HG3' ' A' ' 76' ' ' LYS . 2.5 tm? -68.74 -64.84 0.79 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 0.0 109.33 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 36' ' ' VAL . . . . . 0.485 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 2.0 m -50.72 -49.73 24.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.459 1.1 . . . . 0.0 109.297 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 37' ' ' CYS . . . . . 0.734 ' HB3' ' HB2' ' A' ' 22' ' ' ALA . 56.4 m -50.87 -59.48 4.08 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 108.297 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 38' ' ' TYR . . . . . 0.897 ' O ' HD12 ' A' ' 42' ' ' ILE . 2.2 m-85 -50.67 -40.15 52.86 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.462 1.101 . . . . 0.0 110.981 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 39' ' ' GLN . . . . . 0.438 ' HG3' HD13 ' A' ' 35' ' ' LEU . 5.3 mm-40 -69.42 -43.96 72.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.116 . . . . 0.0 110.32 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 40' ' ' GLU . . . . . 0.687 ' HB2' HG21 ' A' ' 18' ' ' VAL . 1.7 mt-10 -53.84 -40.54 66.56 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 110.323 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 41' ' ' GLY . . . . . 0.503 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -72.17 -53.92 8.57 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.538 1.149 . . . . 0.0 111.054 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 42' ' ' ILE . . . . . 0.897 HD12 ' O ' ' A' ' 38' ' ' TYR . 5.5 mt -48.51 -51.24 11.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.485 0.756 . . . . 0.0 109.261 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -56.52 -42.22 78.05 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.101 . . . . 0.0 109.287 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 44' ' ' MET . . . . . 0.75 ' O ' HG23 ' A' ' 48' ' ' VAL . 28.8 mtm -66.68 -47.36 72.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 111.012 -179.965 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 1.046 HD11 HD11 ' A' ' 19' ' ' LEU . 5.7 mt -60.82 -51.02 71.09 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.109 . . . . 0.0 109.278 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 46' ' ' LEU . . . . . 0.533 HD23 ' HA ' ' A' ' 46' ' ' LEU . 6.8 mt -39.36 -55.83 1.67 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 109.301 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 1.9 mt-30 -60.04 -39.31 85.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.137 . . . . 0.0 110.292 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 48' ' ' VAL . . . . . 0.75 HG23 ' O ' ' A' ' 44' ' ' MET . 96.9 t -61.62 -53.8 43.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.508 1.13 . . . . 0.0 109.303 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 49' ' ' LEU . . . . . 0.81 HD11 ' HG3' ' A' ' 62' ' ' ARG . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.54 1.15 . . . . 0.0 109.305 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 110.268 -0.271 . . . . 0.0 110.268 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -60.71 -56.86 16.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 0.0 108.289 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 57.6 t -58.84 -44.03 89.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.51 1.131 . . . . 0.0 109.267 -179.963 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 61' ' ' LEU . . . . . 0.477 ' CB ' ' HG ' ' A' ' 49' ' ' LEU . 34.9 mt -56.33 -64.26 0.92 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 0.0 109.276 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 62' ' ' ARG . . . . . 0.81 ' HG3' HD11 ' A' ' 49' ' ' LEU . 6.6 mtp85 -47.06 -31.64 3.49 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.12 . . . . 0.0 110.308 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -77.14 -32.21 56.22 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.535 1.147 . . . . 0.0 110.333 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 64' ' ' LYS . . . . . 0.584 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 10.5 mtmt -77.79 -58.68 3.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.554 1.159 . . . . 0.0 109.313 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 65' ' ' ILE . . . . . 0.536 HG23 HG23 ' A' ' 42' ' ' ILE . 4.8 mt -45.56 -64.67 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.137 . . . . 0.0 109.329 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 25.4 t -52.17 -48.1 65.16 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 110.01 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -55.85 -26.88 48.88 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.478 1.111 . . . . 0.0 110.977 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 68' ' ' TYR . . . . . 0.814 ' O ' HD11 ' A' ' 42' ' ' ILE . 33.7 m-85 -97.31 -8.76 28.94 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.502 0.766 . . . . 0.0 111.011 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 11.9 mtp -85.61 -46.76 10.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 0.0 111.034 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 19.6 t70 -56.47 -49.56 74.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 109.303 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 17.7 tpt180 -56.33 -51.3 68.73 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 110.279 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 72' ' ' ALA . . . . . 0.422 ' O ' ' CD2' ' A' ' 35' ' ' LEU . . . -53.02 -50.41 64.3 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.505 1.128 . . . . 0.0 109.289 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 73' ' ' GLU . . . . . 0.425 ' O ' ' C ' ' A' ' 74' ' ' ASN . 11.4 mt-10 -54.37 -66.88 0.32 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 110.299 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 74' ' ' ASN . . . . . 0.425 ' C ' ' O ' ' A' ' 73' ' ' GLU . 2.1 m-20 -38.76 -37.76 0.36 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.496 1.122 . . . . 0.0 109.31 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.657 HD11 ' OD1' ' A' ' 26' ' ' ASP . 49.5 mt -71.52 -62.57 1.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.537 1.148 . . . . 0.0 109.296 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 76' ' ' LYS . . . . . 0.643 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.2 OUTLIER -46.76 -49.68 19.37 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.298 -179.994 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.65 -30.3 63.18 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 109.285 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 78' ' ' TYR . . . . . 0.45 ' N ' ' O ' ' A' ' 75' ' ' ILE . 0.4 OUTLIER -88.2 -23.33 23.6 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.475 1.109 . . . . 0.0 110.991 -179.989 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 79' ' ' LEU . . . . . 0.514 HD11 ' CG2' ' A' ' 75' ' ' ILE . 80.0 mt . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.125 . . . . 0.0 109.281 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 12' ' ' SER . . . . . 0.502 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.987 -0.375 . . . . 0.0 109.987 . . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.8 m -52.94 -56.2 17.7 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.499 1.124 . . . . 0.0 110.396 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.57 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -43.58 -40.83 4.22 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 0.0 109.258 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 15' ' ' ALA . . . . . 0.502 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -63.03 -48.89 76.81 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.505 1.128 . . . . 0.0 109.324 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.421 HG23 ' O ' ' A' ' 12' ' ' SER . 37.5 t -53.22 -39.66 35.47 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.444 1.09 . . . . 0.0 109.33 179.949 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.47 -60.32 2.29 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.519 1.137 . . . . 0.0 109.339 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.693 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -50.22 -35.69 12.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 -179.981 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.995 HD11 HD11 ' A' ' 45' ' ' LEU . 39.5 mt -70.53 -41.83 72.02 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.473 1.108 . . . . 0.0 109.304 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.25 -51.61 68.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 14.1 mmt180 -56.73 -50.9 70.83 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.503 1.127 . . . . 0.0 110.304 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.401 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -43.52 -60.39 1.77 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.56 1.163 . . . . 0.0 109.325 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 59.8 t -40.64 -56.16 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 109.267 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 30.0 mt-10 -48.51 -57.09 6.66 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 0.0 110.295 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 25' ' ' LEU . . . . . 0.855 HD13 ' HB3' ' A' ' 33' ' ' GLN . 33.8 mt -52.68 -43.0 65.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 1.13 . . . . 0.0 109.289 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 26' ' ' ASP . . . . . 0.468 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.5 OUTLIER -58.77 -32.37 69.23 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.485 1.116 . . . . 0.0 109.29 -179.978 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -84.22 -23.88 30.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 0.0 109.288 -179.994 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 28' ' ' GLU . . . . . 0.415 ' O ' ' CB ' ' A' ' 29' ' ' SER . 3.2 mm-40 -84.79 -1.04 55.84 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.542 1.151 . . . . 0.0 110.267 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 29' ' ' SER . . . . . 0.415 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 2.2 p 78.63 1.14 2.56 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 1.109 . . . . 0.0 109.977 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 30' ' ' ARG . . . . . 0.468 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 4.1 mtt180 -83.48 59.96 5.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.557 1.16 . . . . 0.0 110.336 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 31' ' ' TYR . . . . . 0.45 ' HB3' HG23 ' A' ' 75' ' ' ILE . 26.0 m-85 -54.9 -44.7 74.39 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.567 1.167 . . . . 0.0 110.967 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 32' ' ' GLN . . . . . 0.455 ' HA ' HD13 ' A' ' 79' ' ' LEU . 0.0 OUTLIER -52.88 -20.28 3.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.543 1.152 . . . . 0.0 110.278 -179.979 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.855 ' HB3' HD13 ' A' ' 25' ' ' LEU . 1.4 mt-30 -102.57 -47.98 4.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 110.333 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 34' ' ' ALA . . . . . 0.598 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -55.66 -30.89 61.8 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.431 1.082 . . . . 0.0 109.334 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 35' ' ' LEU . . . . . 0.678 HD11 ' HG3' ' A' ' 76' ' ' LYS . 3.1 tm? -67.46 -57.3 6.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 0.0 109.293 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 36' ' ' VAL . . . . . 0.452 HG23 ' O ' ' A' ' 32' ' ' GLN . 27.3 t -50.35 -54.89 7.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 109.296 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 37' ' ' CYS . . . . . 0.401 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 99.5 m -53.26 -56.14 18.93 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.496 1.122 . . . . 0.0 108.312 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 38' ' ' TYR . . . . . 0.771 ' O ' HD12 ' A' ' 42' ' ' ILE . 1.5 m-85 -47.89 -45.65 30.71 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.108 . . . . 0.0 111.019 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 37.4 mm-40 -59.23 -48.19 82.54 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.563 1.164 . . . . 0.0 110.311 179.952 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 40' ' ' GLU . . . . . 0.693 ' HB2' HG21 ' A' ' 18' ' ' VAL . 1.4 mt-10 -53.91 -45.49 71.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.113 . . . . 0.0 110.338 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 41' ' ' GLY . . . . . 0.559 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -64.75 -47.22 85.71 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.517 1.136 . . . . 0.0 111.004 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 42' ' ' ILE . . . . . 0.771 HD12 ' O ' ' A' ' 38' ' ' TYR . 5.1 mt -59.44 -51.61 70.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.515 0.774 . . . . 0.0 109.239 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -55.32 -44.78 76.14 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 109.33 -179.945 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 44' ' ' MET . . . . . 0.894 ' O ' HG23 ' A' ' 48' ' ' VAL . 35.0 mtm -64.99 -48.09 75.2 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 0.0 110.994 179.966 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.995 HD11 HD11 ' A' ' 19' ' ' LEU . 6.0 mt -59.63 -50.9 72.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 0.0 109.275 -179.966 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 46' ' ' LEU . . . . . . . . . . . . . 6.7 mt -39.95 -57.46 1.61 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 109.335 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 2.9 mt-30 -58.44 -37.16 74.85 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.555 1.16 . . . . 0.0 110.312 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 48' ' ' VAL . . . . . 0.894 HG23 ' O ' ' A' ' 44' ' ' MET . 50.4 t -63.98 -50.69 76.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.096 . . . . 0.0 109.297 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 49' ' ' LEU . . . . . 0.502 HD11 ' HG3' ' A' ' 62' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.298 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 58' ' ' ARG . . . . . 0.471 ' HG2' ' CD2' ' A' ' 49' ' ' LEU . 8.3 mtp-105 . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 110.309 -0.256 . . . . 0.0 110.309 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -60.02 -56.23 24.18 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 0.0 108.308 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 60' ' ' VAL . . . . . 0.545 HG12 ' HE2' ' A' ' 64' ' ' LYS . 57.9 t -57.29 -57.37 10.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.115 . . . . 0.0 109.28 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 61' ' ' LEU . . . . . 0.44 ' O ' ' N ' ' A' ' 64' ' ' LYS . 15.7 mt -43.2 -61.72 1.25 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.15 . . . . 0.0 109.329 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 62' ' ' ARG . . . . . 0.502 ' HG3' HD11 ' A' ' 49' ' ' LEU . 1.3 mtp-105 -47.55 -30.48 3.58 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.497 1.123 . . . . 0.0 110.295 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 63' ' ' THR . . . . . 0.44 ' N ' ' O ' ' A' ' 60' ' ' VAL . 0.9 OUTLIER -81.88 -30.6 31.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.114 . . . . 0.0 110.353 -179.932 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 64' ' ' LYS . . . . . 0.545 ' HE2' HG12 ' A' ' 60' ' ' VAL . 0.6 OUTLIER -78.73 -59.18 2.88 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.533 1.146 . . . . 0.0 109.286 180.0 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.4 mt -44.63 -64.99 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.476 1.11 . . . . 0.0 109.271 -179.97 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 94.3 p -52.59 -44.16 65.78 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 110.01 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -55.93 -36.52 67.08 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.437 1.086 . . . . 0.0 111.013 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 68' ' ' TYR . . . . . 0.816 ' CE2' HD13 ' A' ' 19' ' ' LEU . 34.7 m-85 -86.73 -10.93 52.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 0.779 . . . . 0.0 111.031 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 11.3 mtp -84.75 -49.83 8.13 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.509 1.131 . . . . 0.0 111.027 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -53.72 -52.22 60.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 109.291 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 5.0 tpt180 -58.5 -49.07 78.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.137 . . . . 0.0 110.271 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 72' ' ' ALA . . . . . 0.46 ' O ' ' CD2' ' A' ' 35' ' ' LEU . . . -58.36 -55.94 28.54 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 109.283 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 73' ' ' GLU . . . . . 0.403 ' O ' ' C ' ' A' ' 74' ' ' ASN . 1.9 mt-10 -46.14 -67.8 0.25 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 110.307 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 74' ' ' ASN . . . . . 0.403 ' C ' ' O ' ' A' ' 73' ' ' GLU . 0.3 OUTLIER -38.6 -48.75 1.48 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 109.29 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.601 HG21 ' HB2' ' A' ' 35' ' ' LEU . 31.9 mt -60.59 -57.9 9.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 0.0 109.308 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 76' ' ' LYS . . . . . 0.678 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.8 OUTLIER -47.74 -49.49 28.1 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.451 1.094 . . . . 0.0 109.308 179.989 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 77' ' ' LYS . . . . . 0.429 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -58.88 -28.44 66.14 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 109.305 179.962 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 78' ' ' TYR . . . . . 0.441 ' N ' ' O ' ' A' ' 75' ' ' ILE . 0.4 OUTLIER -88.38 -21.11 24.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 110.962 -179.944 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 79' ' ' LEU . . . . . 0.455 HD13 ' HA ' ' A' ' 32' ' ' GLN . 96.5 mt . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.44 1.088 . . . . 0.0 109.276 -179.944 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 12' ' ' SER . . . . . 0.6 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 110.014 -0.365 . . . . 0.0 110.014 . . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.404 ' O ' ' C ' ' A' ' 14' ' ' ALA . 1.4 m -46.16 -60.46 2.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.561 1.163 . . . . 0.0 110.395 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.566 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -40.19 -38.2 0.73 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.541 1.15 . . . . 0.0 109.265 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 15' ' ' ALA . . . . . 0.6 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -67.36 -53.85 25.74 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.547 1.155 . . . . 0.0 109.31 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 25.6 t -48.82 -40.58 12.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.499 1.124 . . . . 0.0 109.285 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.83 -60.65 2.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.53 1.143 . . . . 0.0 109.297 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.594 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -49.59 -30.82 5.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.535 1.147 . . . . 0.0 109.313 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 1.004 HD11 HD11 ' A' ' 45' ' ' LEU . 81.8 mt -77.37 -39.84 45.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.109 . . . . 0.0 109.305 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.07 -44.63 95.26 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 109.321 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 14.1 mmt180 -64.01 -52.02 61.5 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 110.264 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.671 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -44.68 -55.65 5.08 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.498 1.124 . . . . 0.0 109.267 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 2.7 t -45.32 -50.49 2.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 109.304 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 24' ' ' GLU . . . . . 0.447 ' O ' ' N ' ' A' ' 27' ' ' ALA . 72.7 mm-40 -55.1 -63.2 1.23 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.545 1.153 . . . . 0.0 110.325 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 25' ' ' LEU . . . . . 0.624 HD13 ' HB3' ' A' ' 33' ' ' GLN . 43.2 mt -45.61 -44.39 13.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 109.296 -180.0 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 26' ' ' ASP . . . . . 0.565 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.4 OUTLIER -57.58 -38.37 74.73 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.501 1.125 . . . . 0.0 109.311 -179.998 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 27' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -75.32 -25.76 58.11 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 109.293 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 28' ' ' GLU . . . . . 0.404 ' O ' ' CB ' ' A' ' 29' ' ' SER . 2.5 mm-40 -84.4 0.38 49.67 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.457 1.098 . . . . 0.0 110.297 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 29' ' ' SER . . . . . 0.404 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 0.7 OUTLIER 77.9 4.66 2.89 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.126 . . . . 0.0 109.991 179.988 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 30' ' ' ARG . . . . . 0.473 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 0.8 OUTLIER -88.46 64.6 7.57 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 110.284 -179.987 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 31' ' ' TYR . . . . . 0.555 ' HB3' HG23 ' A' ' 75' ' ' ILE . 28.8 m-85 -60.97 -40.36 93.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.113 . . . . 0.0 110.982 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -54.66 -18.71 4.87 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.523 1.14 . . . . 0.0 110.303 -180.0 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.624 ' HB3' HD13 ' A' ' 25' ' ' LEU . 10.7 mt-30 -107.62 -38.67 5.83 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.447 1.092 . . . . 0.0 110.245 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 34' ' ' ALA . . . . . 0.59 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -68.65 -19.67 64.42 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.501 1.125 . . . . 0.0 109.344 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 35' ' ' LEU . . . . . 0.58 HD11 ' HG3' ' A' ' 76' ' ' LYS . 2.0 tm? -70.42 -65.57 0.71 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.107 . . . . 0.0 109.296 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 36' ' ' VAL . . . . . 0.485 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 1.9 m -48.99 -49.65 15.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.431 1.082 . . . . 0.0 109.303 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 37' ' ' CYS . . . . . 0.671 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 84.2 m -51.16 -59.03 4.63 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 108.317 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 38' ' ' TYR . . . . . 0.956 ' O ' HD12 ' A' ' 42' ' ' ILE . 1.9 m-85 -50.84 -35.57 33.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 110.998 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 2.5 mm-40 -74.56 -39.79 62.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.109 . . . . 0.0 110.341 179.94 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 40' ' ' GLU . . . . . 0.594 ' HB2' HG21 ' A' ' 18' ' ' VAL . 1.5 mm-40 -57.02 -41.17 78.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.556 1.16 . . . . 0.0 110.297 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 41' ' ' GLY . . . . . 0.552 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -72.37 -44.88 40.74 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.486 1.116 . . . . 0.0 110.963 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 42' ' ' ILE . . . . . 0.956 HD12 ' O ' ' A' ' 38' ' ' TYR . 4.2 mt -55.02 -55.07 18.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.5 0.764 . . . . 0.0 109.288 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -53.53 -38.42 63.77 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 109.322 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 44' ' ' MET . . . . . 0.75 ' O ' HG23 ' A' ' 48' ' ' VAL . 27.8 mtm -70.19 -47.93 59.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 0.0 111.02 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 1.004 HD11 HD11 ' A' ' 19' ' ' LEU . 5.1 mt -60.93 -49.67 76.53 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.127 . . . . 0.0 109.298 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 46' ' ' LEU . . . . . 0.467 ' HA ' HD23 ' A' ' 46' ' ' LEU . 6.9 mt -39.84 -56.59 1.74 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.448 1.092 . . . . 0.0 109.292 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 4.8 mt-30 -59.0 -37.78 77.66 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.12 . . . . 0.0 110.311 179.957 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 48' ' ' VAL . . . . . 0.75 HG23 ' O ' ' A' ' 44' ' ' MET . 94.4 t -63.59 -47.75 89.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 49' ' ' LEU . . . . . 0.957 HD11 ' HG3' ' A' ' 62' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.437 1.085 . . . . 0.0 109.302 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 58' ' ' ARG . . . . . 0.475 ' HG2' ' CD2' ' A' ' 49' ' ' LEU . 33.8 mtt180 . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.318 -0.253 . . . . 0.0 110.318 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -54.78 -54.99 34.91 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.451 1.095 . . . . 0.0 108.264 -179.955 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 98.6 t -55.69 -53.75 33.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 109.307 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 61' ' ' LEU . . . . . 0.525 HD13 ' HA ' ' A' ' 49' ' ' LEU . 67.0 mt -52.36 -64.09 0.93 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 109.321 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 62' ' ' ARG . . . . . 0.957 ' HG3' HD11 ' A' ' 49' ' ' LEU . 12.4 mtp180 -48.62 -30.36 5.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.553 1.158 . . . . 0.0 110.307 -179.965 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -76.46 -29.69 57.03 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.134 . . . . 0.0 110.441 179.934 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 64' ' ' LYS . . . . . 0.598 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 4.9 mtmt -81.07 -54.42 5.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.127 . . . . 0.0 109.323 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 5.0 mt -46.99 -64.16 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 109.324 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -50.92 -50.86 56.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 0.0 110.027 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -52.94 -28.71 32.98 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.543 1.152 . . . . 0.0 110.984 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 68' ' ' TYR . . . . . 0.721 ' O ' HD11 ' A' ' 42' ' ' ILE . 31.2 m-85 -96.44 -13.87 22.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 0.771 . . . . 0.0 110.996 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -82.07 -43.62 17.63 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 110.988 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 30.0 t70 -61.44 -43.74 98.34 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.481 1.113 . . . . 0.0 109.31 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 11.7 tpt180 -62.57 -47.07 85.47 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.521 1.138 . . . . 0.0 110.338 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -61.94 -53.2 59.01 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.523 1.139 . . . . 0.0 109.27 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 73' ' ' GLU . . . . . 0.403 ' O ' ' C ' ' A' ' 74' ' ' ASN . 8.7 mt-10 -49.38 -65.33 0.58 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.524 1.14 . . . . 0.0 110.322 -179.959 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 74' ' ' ASN . . . . . 0.403 ' C ' ' O ' ' A' ' 73' ' ' GLU . 0.4 OUTLIER -39.76 -51.85 2.34 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.522 1.138 . . . . 0.0 109.268 -179.989 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.565 HD11 ' OD1' ' A' ' 26' ' ' ASP . 75.3 mt -58.85 -55.17 24.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.531 1.144 . . . . 0.0 109.308 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 76' ' ' LYS . . . . . 0.58 ' HG3' HD11 ' A' ' 35' ' ' LEU . 11.7 mtpt -47.4 -52.41 16.87 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.547 1.155 . . . . 0.0 109.296 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 77' ' ' LYS . . . . . 0.473 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -56.43 -32.72 65.15 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.456 1.098 . . . . 0.0 109.316 179.989 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 78' ' ' TYR . . . . . . . . . . . . . 1.0 OUTLIER -83.97 -23.07 31.21 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.466 1.104 . . . . 0.0 110.97 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 79' ' ' LEU . . . . . 0.548 HD12 ' HG ' ' A' ' 35' ' ' LEU . 60.0 mt . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.506 1.129 . . . . 0.0 109.307 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 12' ' ' SER . . . . . 0.571 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 110.009 -0.367 . . . . 0.0 110.009 . . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.407 ' O ' ' C ' ' A' ' 14' ' ' ALA . 1.9 m -45.15 -59.43 2.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.112 . . . . 0.0 110.377 -179.955 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.648 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -40.06 -39.81 0.95 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.148 . . . . 0.0 109.285 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 15' ' ' ALA . . . . . 0.571 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -66.14 -56.12 13.01 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 109.281 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 23.8 t -46.14 -41.07 4.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 0.0 109.296 -179.952 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.12 -60.31 2.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 109.292 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.646 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -49.02 -29.97 3.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.124 . . . . 0.0 109.296 179.984 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 1.005 HD11 HD11 ' A' ' 45' ' ' LEU . 78.8 mt -76.59 -43.33 39.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.308 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -58.21 -49.33 77.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.109 . . . . 0.0 109.297 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.25 -52.71 64.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 110.3 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.625 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -44.01 -55.11 4.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.298 -179.958 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 2.6 t -46.16 -51.29 3.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.5 1.125 . . . . 0.0 109.257 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 24' ' ' GLU . . . . . 0.447 ' O ' ' N ' ' A' ' 27' ' ' ALA . 8.5 mm-40 -53.56 -62.47 1.63 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.497 1.123 . . . . 0.0 110.244 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 25' ' ' LEU . . . . . 0.706 HD13 ' HB3' ' A' ' 33' ' ' GLN . 47.4 mt -46.72 -44.81 19.12 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 109.302 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 26' ' ' ASP . . . . . 0.854 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.6 OUTLIER -57.32 -35.26 69.64 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.544 1.152 . . . . 0.0 109.298 -179.995 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 27' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -81.54 -23.4 37.25 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.12 . . . . 0.0 109.313 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 28' ' ' GLU . . . . . 0.416 ' O ' ' CB ' ' A' ' 29' ' ' SER . 3.2 mm-40 -85.36 0.01 53.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.445 1.091 . . . . 0.0 110.306 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 29' ' ' SER . . . . . 0.416 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 0.7 OUTLIER 78.84 0.06 2.44 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.104 . . . . 0.0 110.024 -179.956 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 30' ' ' ARG . . . . . 0.469 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 2.2 mtt85 -85.45 62.35 7.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 0.0 110.307 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 31' ' ' TYR . . . . . 0.562 ' HB3' HG23 ' A' ' 75' ' ' ILE . 30.4 m-85 -59.41 -39.65 84.13 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.513 1.133 . . . . 0.0 111.024 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 32' ' ' GLN . . . . . 0.405 ' HA ' HD13 ' A' ' 79' ' ' LEU . 0.0 OUTLIER -56.63 -18.19 11.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 110.284 -179.982 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.706 ' HB3' HD13 ' A' ' 25' ' ' LEU . 7.3 mt-30 -105.64 -35.58 7.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 110.323 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 34' ' ' ALA . . . . . 0.602 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -70.79 -20.65 62.57 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.478 1.111 . . . . 0.0 109.327 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 35' ' ' LEU . . . . . 0.688 HD11 ' HG3' ' A' ' 76' ' ' LYS . 2.3 tm? -67.93 -65.73 0.66 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 109.313 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 36' ' ' VAL . . . . . 0.483 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 2.0 m -48.71 -49.85 13.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.429 1.081 . . . . 0.0 109.292 179.941 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 37' ' ' CYS . . . . . 0.625 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 81.6 m -51.54 -62.1 1.83 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.48 1.113 . . . . 0.0 108.334 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 38' ' ' TYR . . . . . 0.917 ' O ' HD12 ' A' ' 42' ' ' ILE . 3.1 m-85 -48.26 -38.78 19.52 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.462 1.101 . . . . 0.0 111.004 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 39' ' ' GLN . . . . . 0.536 ' HG3' HD13 ' A' ' 35' ' ' LEU . 3.8 mm-40 -71.69 -41.43 68.66 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 1.129 . . . . 0.0 110.259 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 40' ' ' GLU . . . . . 0.646 ' HB2' HG21 ' A' ' 18' ' ' VAL . 0.9 OUTLIER -56.43 -39.68 73.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 0.0 110.36 -179.997 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 41' ' ' GLY . . . . . 0.593 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -73.6 -49.66 13.88 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.473 1.108 . . . . 0.0 110.99 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 42' ' ' ILE . . . . . 0.917 HD12 ' O ' ' A' ' 38' ' ' TYR . 5.5 mt -51.42 -56.21 6.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.465 0.744 . . . . 0.0 109.294 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 2.2 t70 -51.34 -41.09 60.34 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 0.0 109.329 -179.963 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 44' ' ' MET . . . . . 0.708 ' O ' HG23 ' A' ' 48' ' ' VAL . 25.8 mtm -67.09 -48.44 68.19 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.529 1.143 . . . . 0.0 110.982 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 1.005 HD11 HD11 ' A' ' 19' ' ' LEU . 4.7 mt -59.61 -50.04 75.43 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 109.318 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 46' ' ' LEU . . . . . 0.469 ' HA ' HD23 ' A' ' 46' ' ' LEU . 6.6 mt -39.58 -55.89 1.76 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 109.298 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 5.1 mt-30 -59.56 -39.15 83.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 110.276 -179.943 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 48' ' ' VAL . . . . . 0.708 HG23 ' O ' ' A' ' 44' ' ' MET . 85.8 t -61.26 -43.13 95.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.479 1.112 . . . . 0.0 109.287 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 49' ' ' LEU . . . . . 0.7 HD11 ' HG3' ' A' ' 62' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.565 1.166 . . . . 0.0 109.353 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 58' ' ' ARG . . . . . 0.48 ' HA ' HD21 ' A' ' 49' ' ' LEU . 14.8 mtp-105 . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.282 -0.266 . . . . 0.0 110.282 . . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER -61.19 -54.61 42.19 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 0.0 108.309 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 89.0 t -57.31 -55.73 19.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.34 179.963 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 61' ' ' LEU . . . . . 0.452 ' O ' ' N ' ' A' ' 64' ' ' LYS . 14.5 mt -49.3 -61.96 1.8 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 109.329 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 62' ' ' ARG . . . . . 0.7 ' HG3' HD11 ' A' ' 49' ' ' LEU . 6.3 mtp180 -49.13 -27.9 3.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 110.312 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -81.38 -28.21 34.49 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.501 1.126 . . . . 0.0 110.411 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 64' ' ' LYS . . . . . 0.592 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 2.4 mttt -83.6 -55.1 4.47 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 109.284 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 5.2 mt -47.72 -63.4 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.448 1.093 . . . . 0.0 109.294 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 82.6 p -53.21 -50.68 64.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 110.013 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -52.16 -27.62 23.8 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.532 1.145 . . . . 0.0 110.979 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 68' ' ' TYR . . . . . 0.76 ' CE2' HD13 ' A' ' 19' ' ' LEU . 28.4 m-85 -95.19 -16.34 22.6 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.503 0.767 . . . . 0.0 110.979 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 17.5 mtp -79.22 -40.28 31.09 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.424 1.078 . . . . 0.0 110.988 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 47.2 t0 -60.57 -51.65 68.51 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 0.0 109.263 -179.952 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 71' ' ' ARG . . . . . 0.431 ' NE ' ' OD2' ' A' ' 26' ' ' ASP . 2.7 tpt180 -56.56 -47.52 79.31 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 110.31 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -57.18 -55.05 39.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 109.343 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 73' ' ' GLU . . . . . . . . . . . . . 7.4 mt-10 -48.25 -66.15 0.45 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 110.28 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 1.8 m-20 -39.52 -48.61 2.04 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.522 1.139 . . . . 0.0 109.3 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.854 HD11 ' OD1' ' A' ' 26' ' ' ASP . 48.9 mt -60.27 -64.63 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 0.0 109.304 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 76' ' ' LYS . . . . . 0.688 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.1 OUTLIER -43.44 -53.05 5.68 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 109.297 179.973 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 77' ' ' LYS . . . . . 0.534 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -54.64 -36.95 65.07 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 109.265 -179.984 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 78' ' ' TYR . . . . . 0.456 ' N ' ' O ' ' A' ' 75' ' ' ILE . 0.6 OUTLIER -80.26 -22.32 41.82 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.512 1.133 . . . . 0.0 111.004 -179.991 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 79' ' ' LEU . . . . . 0.467 ' N ' ' O ' ' A' ' 75' ' ' ILE . 94.5 mt . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.144 . . . . 0.0 109.272 -179.956 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 12' ' ' SER . . . . . 0.569 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 109.985 -0.376 . . . . 0.0 109.985 . . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 3.2 m -53.22 -58.68 6.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 110.369 -179.946 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.668 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -45.08 -34.1 2.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.485 1.116 . . . . 0.0 109.303 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 15' ' ' ALA . . . . . 0.569 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -70.41 -48.36 56.47 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.11 . . . . 0.0 109.309 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.516 HG23 ' O ' ' A' ' 12' ' ' SER . 37.8 t -53.01 -40.04 35.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.448 1.092 . . . . 0.0 109.321 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.73 -60.42 2.24 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 109.299 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.668 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -49.96 -34.89 10.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.137 . . . . 0.0 109.278 -179.993 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 1.071 HD11 HD11 ' A' ' 45' ' ' LEU . 44.0 mt -71.88 -41.12 68.39 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.252 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.79 -47.07 86.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.53 1.143 . . . . 0.0 109.292 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 12.7 mmt180 -61.99 -48.96 78.01 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 110.297 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -45.04 -59.58 2.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.124 . . . . 0.0 109.311 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 63.2 t -41.78 -55.82 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.3 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 31.6 mt-10 -48.77 -57.98 5.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.142 . . . . 0.0 110.284 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 25' ' ' LEU . . . . . 0.864 HD13 ' HB3' ' A' ' 33' ' ' GLN . 36.9 mt -51.13 -43.05 61.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 109.339 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 26' ' ' ASP . . . . . 0.403 ' N ' ' HB2' ' A' ' 34' ' ' ALA . 1.3 t0 -59.07 -33.13 70.45 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.108 . . . . 0.0 109.287 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -85.64 -21.69 28.29 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.559 1.162 . . . . 0.0 109.297 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 28' ' ' GLU . . . . . 0.4 ' O ' ' CB ' ' A' ' 29' ' ' SER . 3.7 mm-40 -86.22 0.32 54.01 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.534 1.146 . . . . 0.0 110.28 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 29' ' ' SER . . . . . 0.4 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 0.8 OUTLIER 77.95 -0.65 2.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 109.974 179.975 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 30' ' ' ARG . . . . . 0.467 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 0.7 OUTLIER -83.16 58.34 4.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.442 1.088 . . . . 0.0 110.293 179.972 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 31' ' ' TYR . . . . . . . . . . . . . 28.6 m-85 -54.62 -43.8 72.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 110.978 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 32' ' ' GLN . . . . . 0.467 ' HG2' HD22 ' A' ' 79' ' ' LEU . 0.0 OUTLIER -53.64 -19.88 4.56 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.119 . . . . 0.0 110.309 -179.969 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.864 ' HB3' HD13 ' A' ' 25' ' ' LEU . 1.6 mt-30 -102.35 -47.94 4.33 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 110.297 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 34' ' ' ALA . . . . . 0.605 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -54.67 -31.26 57.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 0.0 109.297 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 35' ' ' LEU . . . . . 0.635 ' HB2' HG21 ' A' ' 75' ' ' ILE . 3.1 tm? -67.13 -55.3 14.77 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.459 1.099 . . . . 0.0 109.268 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 36' ' ' VAL . . . . . 0.412 HG23 ' O ' ' A' ' 32' ' ' GLN . 31.2 t -53.02 -53.64 20.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 109.284 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 99.8 m -54.44 -52.88 60.42 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.571 1.169 . . . . 0.0 108.268 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 38' ' ' TYR . . . . . 0.824 ' O ' HD12 ' A' ' 42' ' ' ILE . 1.6 m-85 -50.9 -43.61 59.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 110.988 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 48.8 mm-40 -60.65 -49.38 77.76 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 110.298 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 40' ' ' GLU . . . . . 0.668 ' HB2' HG21 ' A' ' 18' ' ' VAL . 0.9 OUTLIER -53.24 -48.8 67.91 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.457 1.098 . . . . 0.0 110.332 -179.977 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 41' ' ' GLY . . . . . 0.584 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -60.84 -46.31 94.77 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.549 1.155 . . . . 0.0 110.958 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 42' ' ' ILE . . . . . 0.824 HD12 ' O ' ' A' ' 38' ' ' TYR . 5.6 mt -60.6 -55.78 22.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.545 0.791 . . . . 0.0 109.313 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 1.8 t70 -50.98 -43.98 60.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 109.327 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 44' ' ' MET . . . . . 0.771 ' O ' HG23 ' A' ' 48' ' ' VAL . 28.4 mtm -64.85 -46.89 79.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.471 1.107 . . . . 0.0 110.986 179.946 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 1.071 HD11 HD11 ' A' ' 19' ' ' LEU . 5.7 mt -61.17 -49.21 78.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 0.0 109.278 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 46' ' ' LEU . . . . . 0.473 ' HA ' HD23 ' A' ' 46' ' ' LEU . 7.1 mt -40.33 -57.01 1.85 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.109 . . . . 0.0 109.277 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 3.6 mt-30 -58.39 -36.66 73.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 110.284 -179.945 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 48' ' ' VAL . . . . . 0.771 HG23 ' O ' ' A' ' 44' ' ' MET . 66.8 t -65.95 -51.1 64.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 0.0 109.275 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 49' ' ' LEU . . . . . 0.491 ' HA ' HD13 ' A' ' 61' ' ' LEU . 1.1 tm? . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.474 1.109 . . . . 0.0 109.338 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 58' ' ' ARG . . . . . 0.47 ' HA ' ' CD2' ' A' ' 49' ' ' LEU . 6.2 mtp85 . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 110.254 -0.276 . . . . 0.0 110.254 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -55.09 -47.8 74.44 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.47 1.106 . . . . 0.0 108.327 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 60' ' ' VAL . . . . . 0.41 ' O ' ' HB ' ' A' ' 63' ' ' THR . 73.0 t -70.02 -53.9 21.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.457 1.098 . . . . 0.0 109.311 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 61' ' ' LEU . . . . . 0.491 HD13 ' HA ' ' A' ' 49' ' ' LEU . 25.3 mt -49.87 -65.64 0.53 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.118 . . . . 0.0 109.288 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 8.4 mtt180 -48.33 -31.01 5.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.111 . . . . 0.0 110.264 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 63' ' ' THR . . . . . 0.41 ' HB ' ' O ' ' A' ' 60' ' ' VAL . 1.0 OUTLIER -74.44 -30.7 62.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 0.0 110.405 -179.972 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 64' ' ' LYS . . . . . 0.58 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 0.8 OUTLIER -78.8 -54.67 5.84 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.117 . . . . 0.0 109.302 -179.989 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 65' ' ' ILE . . . . . 0.592 HG23 HG23 ' A' ' 42' ' ' ILE . 5.1 mt -48.67 -66.72 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.456 1.097 . . . . 0.0 109.291 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 57.0 p -47.82 -47.58 31.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 110.002 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -54.72 -37.37 61.33 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.497 1.123 . . . . 0.0 111.003 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 68' ' ' TYR . . . . . 0.813 ' O ' HD11 ' A' ' 42' ' ' ILE . 39.1 m-85 -85.9 -8.22 58.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.553 0.796 . . . . 0.0 110.985 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 11.8 mtp -88.46 -55.93 3.52 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.481 1.113 . . . . 0.0 111.055 -180.0 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 21.3 t0 -47.12 -52.29 15.76 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.274 179.951 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 17.2 tpt180 -57.94 -47.56 82.54 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.107 . . . . 0.0 110.282 -179.959 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 72' ' ' ALA . . . . . 0.533 ' O ' HD23 ' A' ' 35' ' ' LEU . . . -59.18 -56.67 19.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.541 1.151 . . . . 0.0 109.312 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 73' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -46.38 -63.04 1.1 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.547 1.155 . . . . 0.0 110.29 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 1.3 m-20 -39.86 -44.47 1.65 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 0.0 109.334 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.635 HG21 ' HB2' ' A' ' 35' ' ' LEU . 55.4 mt -67.85 -63.68 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 0.0 109.263 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 76' ' ' LYS . . . . . 0.587 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.2 OUTLIER -39.92 -51.41 2.48 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.45 1.094 . . . . 0.0 109.285 -179.96 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 77' ' ' LYS . . . . . 0.504 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -52.85 -46.15 67.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.124 . . . . 0.0 109.279 -179.985 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 78' ' ' TYR . . . . . 0.466 ' N ' ' O ' ' A' ' 75' ' ' ILE . 0.3 OUTLIER -69.01 -38.61 79.32 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.452 1.095 . . . . 0.0 111.0 -179.998 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 79' ' ' LEU . . . . . 0.596 HD11 ' CG2' ' A' ' 75' ' ' ILE . 56.0 mt . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.446 1.091 . . . . 0.0 109.31 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 12' ' ' SER . . . . . 0.543 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.988 -0.375 . . . . 0.0 109.988 . . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.435 ' O ' ' N ' ' A' ' 16' ' ' VAL . 4.4 m -43.86 -56.64 3.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.559 1.162 . . . . 0.0 110.407 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.629 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -41.64 -40.8 2.03 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.512 1.133 . . . . 0.0 109.28 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 15' ' ' ALA . . . . . 0.543 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -64.66 -48.4 74.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 109.32 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.435 ' N ' ' O ' ' A' ' 13' ' ' THR . 38.5 t -54.26 -39.75 44.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 109.309 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -74.16 -59.37 2.76 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.557 1.16 . . . . 0.0 109.304 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.64 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -49.65 -36.57 10.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.278 -179.998 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.986 HD11 HD11 ' A' ' 45' ' ' LEU . 39.2 mt -70.32 -43.81 69.55 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.129 . . . . 0.0 109.302 -179.961 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -58.61 -50.82 72.44 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 109.357 179.939 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 14.5 mmt180 -57.85 -52.09 66.93 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 1.158 . . . . 0.0 110.286 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.638 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -44.52 -59.54 2.4 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.424 1.077 . . . . 0.0 109.286 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 2.9 t -41.82 -53.66 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 109.295 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 74.9 mm-40 -52.11 -59.29 4.54 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.471 1.107 . . . . 0.0 110.306 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 25' ' ' LEU . . . . . 0.636 HD13 ' HB3' ' A' ' 33' ' ' GLN . 45.7 mt -50.08 -40.87 46.8 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.453 1.096 . . . . 0.0 109.295 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 26' ' ' ASP . . . . . 0.557 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.6 OUTLIER -61.43 -37.85 85.01 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 109.333 179.986 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -77.96 -25.22 48.05 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.492 1.12 . . . . 0.0 109.287 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 28' ' ' GLU . . . . . 0.41 ' O ' ' CB ' ' A' ' 29' ' ' SER . 2.7 mm-40 -84.79 0.89 49.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.132 . . . . 0.0 110.307 179.964 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 29' ' ' SER . . . . . 0.41 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 3.5 p 78.37 0.6 2.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.125 . . . . 0.0 109.953 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 30' ' ' ARG . . . . . 0.471 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 1.3 mtt85 -84.79 68.61 10.51 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.54 1.15 . . . . 0.0 110.248 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 31' ' ' TYR . . . . . 0.584 ' HB3' HG23 ' A' ' 75' ' ' ILE . 28.6 m-85 -65.73 -37.87 87.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 110.995 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -56.82 -20.53 23.13 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.12 . . . . 0.0 110.294 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.636 ' HB3' HD13 ' A' ' 25' ' ' LEU . 10.0 mt-30 -104.97 -36.35 7.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.485 1.116 . . . . 0.0 110.332 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 34' ' ' ALA . . . . . 0.605 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -69.27 -22.51 63.81 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 109.305 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 35' ' ' LEU . . . . . 0.642 HD11 ' HG3' ' A' ' 76' ' ' LYS . 2.6 tm? -67.06 -64.68 0.8 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 1.112 . . . . 0.0 109.304 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 36' ' ' VAL . . . . . 0.484 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 1.8 m -51.34 -49.65 30.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 0.0 109.275 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 37' ' ' CYS . . . . . 0.638 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 75.0 m -51.38 -58.13 7.07 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 108.309 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 38' ' ' TYR . . . . . 0.914 ' O ' HD12 ' A' ' 42' ' ' ILE . 2.5 m-85 -52.24 -39.74 60.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 0.0 110.981 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 39' ' ' GLN . . . . . 0.472 ' HG3' HD13 ' A' ' 35' ' ' LEU . 5.2 mm-40 -69.16 -44.45 72.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.094 . . . . 0.0 110.278 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 40' ' ' GLU . . . . . 0.64 ' HB2' HG21 ' A' ' 18' ' ' VAL . 1.9 mt-10 -54.01 -44.24 70.73 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.127 . . . . 0.0 110.305 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 41' ' ' GLY . . . . . 0.559 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -68.28 -55.16 13.51 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.5 1.125 . . . . 0.0 111.028 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 42' ' ' ILE . . . . . 0.914 HD12 ' O ' ' A' ' 38' ' ' TYR . 5.9 mt -46.13 -57.0 1.01 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.532 0.783 . . . . 0.0 109.305 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -49.98 -47.31 52.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 109.323 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 44' ' ' MET . . . . . 0.948 ' O ' HG23 ' A' ' 48' ' ' VAL . 30.9 mtm -62.91 -48.35 79.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.109 . . . . 0.0 110.963 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.986 HD11 HD11 ' A' ' 19' ' ' LEU . 15.2 mt -60.51 -53.45 57.43 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 0.0 109.236 -179.941 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 46' ' ' LEU . . . . . 0.472 ' HA ' HD23 ' A' ' 46' ' ' LEU . 6.1 mt -40.57 -56.65 2.04 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.517 1.135 . . . . 0.0 109.25 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 1.5 mt-30 -56.56 -35.33 68.04 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.501 1.126 . . . . 0.0 110.287 -179.956 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 48' ' ' VAL . . . . . 0.948 HG23 ' O ' ' A' ' 44' ' ' MET . 42.4 t -68.19 -50.6 56.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.148 . . . . 0.0 109.296 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 49' ' ' LEU . . . . . 0.561 ' O ' HD22 ' A' ' 49' ' ' LEU . 1.0 OUTLIER . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 0.0 109.303 -179.961 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 58' ' ' ARG . . . . . 0.495 ' HG2' HD21 ' A' ' 49' ' ' LEU . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 110.273 -0.269 . . . . 0.0 110.273 . . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -47.1 -45.83 22.42 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.11 . . . . 0.0 108.27 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 60' ' ' VAL . . . . . 0.433 ' O ' ' HB ' ' A' ' 63' ' ' THR . 40.4 t -64.7 -64.97 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.109 . . . . 0.0 109.305 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 61' ' ' LEU . . . . . 0.53 HD13 ' HA ' ' A' ' 49' ' ' LEU . 31.7 mt -41.54 -66.8 0.31 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.541 1.15 . . . . 0.0 109.293 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 2.7 mtt-85 -45.28 -33.67 2.53 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 110.291 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 63' ' ' THR . . . . . 0.433 ' HB ' ' O ' ' A' ' 60' ' ' VAL . 1.0 OUTLIER -78.54 -34.29 47.28 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 110.42 -179.996 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 64' ' ' LYS . . . . . 0.91 ' HD2' HD22 ' A' ' 45' ' ' LEU . 0.0 OUTLIER -75.11 -51.77 12.66 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.144 . . . . 0.0 109.318 179.972 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 65' ' ' ILE . . . . . 0.819 HG23 HG23 ' A' ' 42' ' ' ILE . 2.8 mt -52.33 -64.24 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.552 1.157 . . . . 0.0 109.277 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 59.8 p -51.82 -44.95 63.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.46 1.1 . . . . 0.0 110.059 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -55.97 -33.03 59.97 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.499 1.124 . . . . 0.0 111.004 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 68' ' ' TYR . . . . . 0.844 ' O ' HD11 ' A' ' 42' ' ' ILE . 27.8 m-85 -89.96 -6.09 56.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 0.779 . . . . 0.0 111.017 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 14.8 mtp -89.95 -44.66 9.74 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.558 1.162 . . . . 0.0 110.976 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 13.9 t0 -56.23 -43.18 78.35 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 109.247 -179.929 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 71' ' ' ARG . . . . . 0.492 ' CZ ' ' OD2' ' A' ' 26' ' ' ASP . 4.6 tpt180 -66.31 -44.13 84.29 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.468 1.105 . . . . 0.0 110.329 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 72' ' ' ALA . . . . . 0.425 ' O ' ' CD2' ' A' ' 35' ' ' LEU . . . -59.29 -49.93 75.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 0.0 109.316 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 73' ' ' GLU . . . . . 0.4 ' O ' ' C ' ' A' ' 74' ' ' ASN . 2.5 mt-10 -54.07 -65.83 0.5 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.525 1.141 . . . . 0.0 110.286 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 74' ' ' ASN . . . . . 0.4 ' C ' ' O ' ' A' ' 73' ' ' GLU . 0.3 OUTLIER -40.38 -42.34 1.56 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.111 . . . . 0.0 109.301 -179.997 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.602 HG21 ' HB2' ' A' ' 35' ' ' LEU . 48.4 mt -65.14 -61.82 1.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 109.286 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 76' ' ' LYS . . . . . 0.642 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.2 OUTLIER -47.7 -50.99 23.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.536 1.147 . . . . 0.0 109.295 -179.975 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 77' ' ' LYS . . . . . 0.485 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -54.91 -29.19 55.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.479 1.112 . . . . 0.0 109.332 179.994 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 78' ' ' TYR . . . . . 0.426 ' N ' ' O ' ' A' ' 75' ' ' ILE . 0.4 OUTLIER -89.76 -25.19 21.26 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.125 . . . . 0.0 110.979 179.992 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 79' ' ' LEU . . . . . 0.471 ' N ' ' O ' ' A' ' 75' ' ' ILE . 97.6 mt . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.557 1.161 . . . . 0.0 109.284 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 12' ' ' SER . . . . . 0.555 ' O ' HG23 ' A' ' 16' ' ' VAL . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 110.004 -0.369 . . . . 0.0 110.004 . . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.451 ' O ' ' N ' ' A' ' 16' ' ' VAL . 1.2 m -54.77 -61.78 2.09 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.481 1.113 . . . . 0.0 110.387 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.78 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -41.46 -38.3 1.24 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.117 . . . . 0.0 109.272 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 15' ' ' ALA . . . . . 0.534 ' HB2' ' CB ' ' A' ' 44' ' ' MET . . . -65.53 -49.38 69.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.458 1.099 . . . . 0.0 109.281 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.555 HG23 ' O ' ' A' ' 12' ' ' SER . 41.0 t -50.86 -38.63 17.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.508 1.13 . . . . 0.0 109.309 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -77.27 -58.71 3.12 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.528 1.143 . . . . 0.0 109.3 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.673 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -47.81 -39.09 7.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.549 1.156 . . . . 0.0 109.332 179.972 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 1.086 HD11 HD11 ' A' ' 45' ' ' LEU . 86.8 mt -68.33 -49.67 58.71 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.138 . . . . 0.0 109.289 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.96 -50.44 61.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.123 . . . . 0.0 109.298 -179.941 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 10.1 mmt85 -59.4 -55.07 39.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 110.276 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.564 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -40.33 -59.93 1.19 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.491 1.119 . . . . 0.0 109.335 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 53.9 t -41.44 -51.18 0.75 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.144 . . . . 0.0 109.286 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 24' ' ' GLU . . . . . 0.444 ' O ' ' N ' ' A' ' 27' ' ' ALA . 36.3 mt-10 -54.33 -61.18 2.47 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 110.289 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 25' ' ' LEU . . . . . 0.684 HD13 ' HB3' ' A' ' 33' ' ' GLN . 44.5 mt -49.34 -39.5 31.85 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.494 1.121 . . . . 0.0 109.306 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 26' ' ' ASP . . . . . 0.442 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.5 OUTLIER -63.69 -31.1 72.17 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.535 1.147 . . . . 0.0 109.285 -179.964 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 27' ' ' ALA . . . . . 0.444 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -88.38 -20.31 25.46 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 109.289 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 28' ' ' GLU . . . . . 0.421 ' O ' ' CB ' ' A' ' 29' ' ' SER . 3.3 mm-40 -86.81 0.83 54.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 110.283 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 29' ' ' SER . . . . . 0.421 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 1.4 p 79.52 0.62 2.23 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.122 . . . . 0.0 110.013 -179.966 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 30' ' ' ARG . . . . . 0.473 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 8.7 mtt-85 -86.74 57.02 4.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.561 1.163 . . . . 0.0 110.305 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 31' ' ' TYR . . . . . . . . . . . . . 41.1 m-85 -56.16 -31.51 63.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 111.036 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 32' ' ' GLN . . . . . 0.59 ' HG2' HD22 ' A' ' 79' ' ' LEU . 0.0 OUTLIER -64.98 -18.3 65.17 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.506 1.129 . . . . 0.0 110.289 -179.97 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.684 ' HB3' HD13 ' A' ' 25' ' ' LEU . 9.4 mt-30 -106.1 -33.4 7.88 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 110.339 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 34' ' ' ALA . . . . . 0.578 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -71.02 -20.49 62.39 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.437 1.085 . . . . 0.0 109.287 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 35' ' ' LEU . . . . . 0.732 HD11 ' HG3' ' A' ' 76' ' ' LYS . 3.2 tm? -70.99 -62.1 1.52 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 0.0 109.306 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 36' ' ' VAL . . . . . 0.479 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 1.5 m -51.37 -48.58 33.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.138 . . . . 0.0 109.29 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 37' ' ' CYS . . . . . 0.564 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 86.1 m -54.47 -54.31 42.67 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.56 1.162 . . . . 0.0 108.246 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 38' ' ' TYR . . . . . 0.9 ' O ' HD12 ' A' ' 42' ' ' ILE . 1.2 m-85 -53.83 -39.31 65.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.146 . . . . 0.0 111.011 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 39' ' ' GLN . . . . . 0.433 ' HG3' HD13 ' A' ' 35' ' ' LEU . 12.2 mm-40 -70.72 -42.25 70.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.56 1.162 . . . . 0.0 110.303 -179.972 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 40' ' ' GLU . . . . . 0.673 ' HB2' HG21 ' A' ' 18' ' ' VAL . 0.9 OUTLIER -55.15 -41.55 71.95 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 110.266 179.989 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 41' ' ' GLY . . . . . 0.531 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -72.51 -51.83 11.54 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.506 1.129 . . . . 0.0 111.0 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 42' ' ' ILE . . . . . 0.9 HD12 ' O ' ' A' ' 38' ' ' TYR . 6.0 mt -48.4 -50.09 12.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.523 0.778 . . . . 0.0 109.289 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 2.9 t0 -57.03 -43.93 82.41 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.13 . . . . 0.0 109.285 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 44' ' ' MET . . . . . 0.931 ' O ' HG23 ' A' ' 48' ' ' VAL . 24.8 mtm -63.72 -46.64 84.5 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.538 1.149 . . . . 0.0 110.978 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 1.086 HD11 HD11 ' A' ' 19' ' ' LEU . 5.7 mt -62.12 -50.24 72.7 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.464 1.103 . . . . 0.0 109.277 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 46' ' ' LEU . . . . . 0.459 ' HA ' HD23 ' A' ' 46' ' ' LEU . 6.7 mt -39.68 -58.55 1.3 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 0.0 109.282 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 4.1 mt-30 -57.56 -36.57 71.83 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.519 1.137 . . . . 0.0 110.244 -179.947 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 48' ' ' VAL . . . . . 0.931 HG23 ' O ' ' A' ' 44' ' ' MET . 46.9 t -65.42 -64.55 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.467 1.104 . . . . 0.0 109.305 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 49' ' ' LEU . . . . . 0.593 HD23 ' HA ' ' A' ' 58' ' ' ARG . 1.1 tm? . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 0.0 109.287 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 58' ' ' ARG . . . . . 0.593 ' HA ' HD23 ' A' ' 49' ' ' LEU . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 110.29 -0.263 . . . . 0.0 110.29 . . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -54.53 -52.03 63.31 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 108.279 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 60' ' ' VAL . . . . . 0.415 ' O ' ' N ' ' A' ' 64' ' ' LYS . 84.6 t -63.85 -59.67 3.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.317 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 61' ' ' LEU . . . . . 0.449 ' O ' ' N ' ' A' ' 64' ' ' LYS . 19.1 mt -45.38 -65.61 0.51 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 0.0 109.301 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 51.5 mtt-85 -47.65 -31.04 4.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.518 1.136 . . . . 0.0 110.298 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 63' ' ' THR . . . . . 0.414 ' HB ' ' O ' ' A' ' 60' ' ' VAL . 1.0 OUTLIER -78.53 -31.33 47.5 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.552 1.157 . . . . 0.0 110.422 -179.989 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 64' ' ' LYS . . . . . 0.596 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 3.6 mtmm -77.94 -54.57 6.15 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.489 1.118 . . . . 0.0 109.311 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 65' ' ' ILE . . . . . 0.491 HG23 HG23 ' A' ' 42' ' ' ILE . 4.7 mt -45.82 -67.46 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 109.3 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 8.8 t -54.76 -43.72 72.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.453 1.096 . . . . 0.0 109.974 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -54.72 -24.84 34.18 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.496 1.122 . . . . 0.0 111.009 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 68' ' ' TYR . . . . . 0.641 ' O ' HD11 ' A' ' 42' ' ' ILE . 36.8 m-85 -99.68 -11.74 20.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.481 0.753 . . . . 0.0 111.027 179.954 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 12.6 mtp -83.93 -48.37 10.06 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.462 1.101 . . . . 0.0 110.998 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 39.1 t0 -51.94 -50.09 61.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 109.302 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 17.0 tpt180 -62.39 -48.37 80.04 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.514 1.134 . . . . 0.0 110.28 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 72' ' ' ALA . . . . . 0.452 ' O ' ' CD2' ' A' ' 35' ' ' LEU . . . -54.7 -49.87 69.66 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 0.0 109.273 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 73' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -55.94 -64.72 0.77 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.471 1.107 . . . . 0.0 110.266 -179.955 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 1.8 m-20 -40.7 -31.74 0.18 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.46 1.1 . . . . 0.0 109.312 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.551 HG21 ' HB2' ' A' ' 35' ' ' LEU . 62.4 mt -79.39 -60.09 2.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.136 . . . . 0.0 109.305 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 76' ' ' LYS . . . . . 0.732 ' HG3' HD11 ' A' ' 35' ' ' LEU . 1.2 mtmt -46.06 -47.71 17.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.297 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 77' ' ' LYS . . . . . 0.54 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -56.23 -35.34 67.25 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 109.318 -179.985 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 78' ' ' TYR . . . . . 0.5 ' CD1' ' C ' ' A' ' 78' ' ' TYR . 0.1 OUTLIER -81.14 -36.68 29.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.465 1.103 . . . . 0.0 110.994 -179.997 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 79' ' ' LEU . . . . . 0.59 HD22 ' HG2' ' A' ' 32' ' ' GLN . 55.8 mt . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.517 1.136 . . . . 0.0 109.289 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 12' ' ' SER . . . . . 0.787 ' O ' HG23 ' A' ' 16' ' ' VAL . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.012 -0.366 . . . . 0.0 110.012 . . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.3 m -60.28 -59.1 5.94 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.459 1.099 . . . . 0.0 110.378 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.559 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -45.95 -34.46 3.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.478 1.111 . . . . 0.0 109.295 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 15' ' ' ALA . . . . . 0.433 ' HA ' HG12 ' A' ' 18' ' ' VAL . . . -70.07 -50.21 43.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.112 . . . . 0.0 109.332 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.787 HG23 ' O ' ' A' ' 12' ' ' SER . 38.9 t -50.09 -38.96 15.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.441 1.088 . . . . 0.0 109.298 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -75.12 -59.35 2.78 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.108 . . . . 0.0 109.309 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.602 HG11 ' N ' ' A' ' 41' ' ' GLY . 0.3 OUTLIER -49.38 -31.83 5.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.464 1.103 . . . . 0.0 109.276 179.995 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 1.069 HD11 HD11 ' A' ' 45' ' ' LEU . 76.1 mt -76.41 -43.33 40.81 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.117 . . . . 0.0 109.271 -179.935 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.57 -47.82 82.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.44 1.087 . . . . 0.0 109.339 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.02 -55.67 26.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 110.293 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.67 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -39.99 -57.54 1.61 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.535 1.147 . . . . 0.0 109.317 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 2.9 t -43.01 -53.82 0.85 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.475 1.109 . . . . 0.0 109.285 -179.963 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 24' ' ' GLU . . . . . 0.449 ' O ' ' N ' ' A' ' 27' ' ' ALA . 80.5 mm-40 -51.55 -62.04 1.87 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.44 1.087 . . . . 0.0 110.324 179.946 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 25' ' ' LEU . . . . . 0.629 HD13 ' HB3' ' A' ' 33' ' ' GLN . 49.1 mt -46.2 -45.37 16.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 109.32 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 26' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -57.0 -36.33 70.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 109.28 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 27' ' ' ALA . . . . . 0.449 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -81.5 -21.07 38.91 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.534 1.146 . . . . 0.0 109.325 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 28' ' ' GLU . . . . . 0.412 ' O ' ' CB ' ' A' ' 29' ' ' SER . 2.9 mm-40 -86.65 0.63 54.16 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.12 . . . . 0.0 110.291 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 29' ' ' SER . . . . . 0.412 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 0.7 OUTLIER 78.66 1.17 2.55 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.49 1.119 . . . . 0.0 110.03 -179.962 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 30' ' ' ARG . . . . . 0.466 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 7.6 mtt-85 -86.4 55.95 3.78 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.518 1.136 . . . . 0.0 110.304 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 31' ' ' TYR . . . . . . . . . . . . . 50.2 m-85 -55.3 -30.04 59.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.122 . . . . 0.0 111.006 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 32' ' ' GLN . . . . . 0.531 ' HG2' HD22 ' A' ' 79' ' ' LEU . 0.0 OUTLIER -66.3 -18.55 65.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.117 . . . . 0.0 110.258 -179.91 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.629 ' HB3' HD13 ' A' ' 25' ' ' LEU . 16.4 mt-30 -106.02 -32.76 8.14 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 0.0 110.29 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 34' ' ' ALA . . . . . 0.603 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -71.91 -21.28 61.65 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.468 1.105 . . . . 0.0 109.335 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 35' ' ' LEU . . . . . 0.708 HD11 ' HG3' ' A' ' 76' ' ' LYS . 3.2 tm? -69.37 -62.19 1.48 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.135 . . . . 0.0 109.263 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 36' ' ' VAL . . . . . 0.484 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 1.6 m -51.61 -49.08 35.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 0.0 109.29 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 37' ' ' CYS . . . . . 0.67 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 83.7 m -54.03 -57.57 10.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 108.279 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 38' ' ' TYR . . . . . 0.927 ' O ' HD12 ' A' ' 42' ' ' ILE . 1.8 m-85 -50.95 -39.55 55.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 0.0 110.997 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 39' ' ' GLN . . . . . 0.504 ' HG3' HD13 ' A' ' 35' ' ' LEU . 3.1 mm-40 -71.95 -40.54 68.61 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 110.298 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 40' ' ' GLU . . . . . 0.578 ' HB2' HG21 ' A' ' 18' ' ' VAL . 1.0 OUTLIER -55.05 -44.86 75.12 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 110.296 179.983 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 41' ' ' GLY . . . . . 0.602 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -71.38 -43.84 53.2 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.522 1.139 . . . . 0.0 111.018 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 42' ' ' ILE . . . . . 0.927 HD12 ' O ' ' A' ' 38' ' ' TYR . 4.7 mt -55.02 -55.89 13.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.52 0.777 . . . . 0.0 109.336 179.955 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -53.89 -37.05 63.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.322 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 44' ' ' MET . . . . . 0.769 ' O ' HG23 ' A' ' 48' ' ' VAL . 28.8 mtm -70.94 -44.72 65.53 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.469 1.106 . . . . 0.0 111.007 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 1.069 HD11 HD11 ' A' ' 19' ' ' LEU . 5.2 mt -65.23 -48.38 73.53 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.134 . . . . 0.0 109.291 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 46' ' ' LEU . . . . . 0.47 ' HA ' HD23 ' A' ' 46' ' ' LEU . 7.0 mt -39.41 -57.45 1.41 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.559 1.162 . . . . 0.0 109.275 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 3.0 mt-30 -57.79 -38.12 74.94 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.513 1.133 . . . . 0.0 110.289 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 48' ' ' VAL . . . . . 0.769 HG23 ' O ' ' A' ' 44' ' ' MET . 64.9 t -65.2 -51.79 60.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 0.0 109.262 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 49' ' ' LEU . . . . . 0.657 HD11 ' NH1' ' A' ' 62' ' ' ARG . 1.3 tm? . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 109.338 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 58' ' ' ARG . . . . . 0.438 ' HG2' ' CD2' ' A' ' 49' ' ' LEU . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.301 -0.259 . . . . 0.0 110.301 . . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -54.28 -42.53 70.1 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 108.302 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 60' ' ' VAL . . . . . 0.401 ' O ' ' HB ' ' A' ' 63' ' ' THR . 97.4 t -71.71 -53.71 19.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 109.268 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 61' ' ' LEU . . . . . 0.446 ' O ' ' N ' ' A' ' 64' ' ' LYS . 14.5 mt -52.11 -62.81 1.4 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.293 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 62' ' ' ARG . . . . . 0.657 ' NH1' HD11 ' A' ' 49' ' ' LEU . 2.7 mtt85 -48.63 -29.78 4.71 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.119 . . . . 0.0 110.321 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 63' ' ' THR . . . . . 0.401 ' HB ' ' O ' ' A' ' 60' ' ' VAL . 0.9 OUTLIER -76.26 -30.42 57.83 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.492 1.12 . . . . 0.0 110.378 179.996 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 64' ' ' LYS . . . . . 0.589 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 0.7 OUTLIER -78.9 -56.22 4.56 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.137 . . . . 0.0 109.299 -179.992 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.6 mt -46.96 -66.23 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.47 1.106 . . . . 0.0 109.33 -179.968 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 94.7 p -52.45 -47.52 66.39 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.127 . . . . 0.0 109.946 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -55.06 -27.4 45.42 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.472 1.108 . . . . 0.0 110.993 -179.963 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 68' ' ' TYR . . . . . 0.707 ' O ' HD11 ' A' ' 42' ' ' ILE . 29.2 m-85 -94.68 -11.41 29.26 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.503 0.766 . . . . 0.0 110.999 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 21.5 mtp -85.63 -53.82 4.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 111.021 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 9.5 t70 -44.84 -47.4 11.05 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.559 1.162 . . . . 0.0 109.3 -180.0 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 10.9 tpt180 -64.3 -48.8 74.26 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 110.288 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 72' ' ' ALA . . . . . 0.462 ' O ' ' CD2' ' A' ' 35' ' ' LEU . . . -55.63 -45.18 77.59 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.311 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 73' ' ' GLU . . . . . 0.416 ' O ' ' N ' ' A' ' 75' ' ' ILE . 1.9 mt-10 -59.23 -68.42 0.28 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 0.0 110.279 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -40.35 -30.22 0.1 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.419 1.074 . . . . 0.0 109.327 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.544 HG21 ' HB2' ' A' ' 35' ' ' LEU . 62.3 mt -78.0 -61.24 1.77 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.445 1.091 . . . . 0.0 109.281 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 76' ' ' LYS . . . . . 0.708 ' HG3' HD11 ' A' ' 35' ' ' LEU . 2.4 mtmt -48.64 -44.48 37.48 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 109.272 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 77' ' ' LYS . . . . . 0.55 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -60.23 -27.48 67.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.412 1.07 . . . . 0.0 109.332 -179.985 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 78' ' ' TYR . . . . . 0.562 ' CD1' ' O ' ' A' ' 78' ' ' TYR . 0.1 OUTLIER -90.19 -30.69 17.43 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 0.0 110.967 -179.981 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 79' ' ' LEU . . . . . 0.543 ' CD1' HG22 ' A' ' 75' ' ' ILE . 48.6 mt . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 -179.957 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 12' ' ' SER . . . . . 0.56 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 110.001 -0.37 . . . . 0.0 110.001 . . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.403 ' O ' ' N ' ' A' ' 16' ' ' VAL . 2.4 m -52.33 -56.44 14.88 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.493 1.121 . . . . 0.0 110.353 -179.951 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.587 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -44.28 -34.85 2.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 0.0 109.294 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 15' ' ' ALA . . . . . 0.56 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -70.19 -47.26 62.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.431 1.082 . . . . 0.0 109.247 -179.952 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.403 ' N ' ' O ' ' A' ' 13' ' ' THR . 35.9 t -54.76 -40.03 50.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 109.313 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.67 -60.89 1.99 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.121 . . . . 0.0 109.309 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.673 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -50.31 -36.36 13.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 109.328 179.978 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 1.041 HD11 HD11 ' A' ' 45' ' ' LEU . 36.2 mt -69.87 -40.42 75.75 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.138 . . . . 0.0 109.29 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -61.98 -50.99 69.89 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 109.297 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 14.2 mmt180 -57.88 -48.76 78.88 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.11 . . . . 0.0 110.34 179.947 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.487 ' HB2' ' HB2' ' A' ' 37' ' ' CYS . . . -45.97 -61.46 1.73 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.512 1.133 . . . . 0.0 109.257 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 23' ' ' VAL . . . . . 0.411 ' C ' ' O ' ' A' ' 22' ' ' ALA . 3.1 t -39.11 -57.87 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.324 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 81.3 mm-40 -47.6 -59.63 3.13 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.442 1.089 . . . . 0.0 110.286 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 25' ' ' LEU . . . . . 0.878 HD13 ' HB3' ' A' ' 33' ' ' GLN . 37.6 mt -49.98 -42.09 48.18 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.136 . . . . 0.0 109.245 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 26' ' ' ASP . . . . . 0.518 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.8 OUTLIER -59.98 -32.94 71.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 109.319 -179.968 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -85.06 -22.35 29.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.539 1.15 . . . . 0.0 109.31 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 3.4 mm-40 -85.42 0.13 53.17 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.558 1.161 . . . . 0.0 110.312 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER 76.82 3.44 3.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.104 . . . . 0.0 109.988 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 30' ' ' ARG . . . . . 0.472 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 4.4 mtt180 -86.54 58.09 4.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 110.311 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 31' ' ' TYR . . . . . 0.451 ' HB3' HG23 ' A' ' 75' ' ' ILE . 27.4 m-85 -53.19 -45.11 68.43 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.499 1.125 . . . . 0.0 110.988 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 32' ' ' GLN . . . . . 0.443 ' O ' HG23 ' A' ' 36' ' ' VAL . 0.0 OUTLIER -52.85 -20.21 3.11 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 1.103 . . . . 0.0 110.266 -179.975 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.878 ' HB3' HD13 ' A' ' 25' ' ' LEU . 1.3 mt-30 -102.19 -48.39 4.22 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 110.324 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 34' ' ' ALA . . . . . 0.602 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -55.36 -34.25 64.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 109.292 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 35' ' ' LEU . . . . . 0.629 HD11 ' HG3' ' A' ' 76' ' ' LYS . 3.1 tm? -63.44 -58.04 8.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 0.0 109.302 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 36' ' ' VAL . . . . . 0.443 HG23 ' O ' ' A' ' 32' ' ' GLN . 27.4 t -48.9 -55.27 3.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.108 . . . . 0.0 109.311 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 37' ' ' CYS . . . . . 0.487 ' HB2' ' HB2' ' A' ' 22' ' ' ALA . 77.2 m -53.39 -58.86 5.63 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.512 1.133 . . . . 0.0 108.309 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 38' ' ' TYR . . . . . 0.793 ' O ' HD12 ' A' ' 42' ' ' ILE . 3.7 m-85 -45.53 -43.48 11.89 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.12 . . . . 0.0 111.051 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 32.3 mm-40 -60.8 -50.08 74.9 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 110.279 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 40' ' ' GLU . . . . . 0.673 ' HB2' HG21 ' A' ' 18' ' ' VAL . 0.8 OUTLIER -52.72 -48.03 66.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 110.297 179.977 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 41' ' ' GLY . . . . . 0.557 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -61.43 -48.92 82.29 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.529 1.143 . . . . 0.0 111.01 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 42' ' ' ILE . . . . . 0.793 HD12 ' O ' ' A' ' 38' ' ' TYR . 5.3 mt -55.66 -55.52 17.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.546 0.792 . . . . 0.0 109.319 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -50.61 -46.14 57.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 109.296 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 44' ' ' MET . . . . . 0.771 ' O ' HG23 ' A' ' 48' ' ' VAL . 33.9 mtm -62.8 -49.79 73.54 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 1.124 . . . . 0.0 111.006 -179.955 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 1.041 HD11 HD11 ' A' ' 19' ' ' LEU . 6.4 mt -57.72 -53.38 58.79 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.463 1.102 . . . . 0.0 109.303 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 46' ' ' LEU . . . . . 0.476 ' HA ' HD23 ' A' ' 46' ' ' LEU . 6.6 mt -39.07 -55.46 1.59 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 109.318 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 4.9 mt-30 -60.7 -40.42 92.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.445 1.091 . . . . 0.0 110.276 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 48' ' ' VAL . . . . . 0.771 HG23 ' O ' ' A' ' 44' ' ' MET . 96.5 t -58.75 -53.66 44.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.422 1.077 . . . . 0.0 109.325 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 49' ' ' LEU . . . . . 0.59 HD21 ' HG3' ' A' ' 62' ' ' ARG . 15.2 tp . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.502 1.126 . . . . 0.0 109.303 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 58' ' ' ARG . . . . . 0.512 ' HA ' HD13 ' A' ' 49' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 110.34 -0.244 . . . . 0.0 110.34 . . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -60.9 -53.8 52.9 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.539 1.15 . . . . 0.0 108.317 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 60' ' ' VAL . . . . . 0.445 HG12 ' HE3' ' A' ' 64' ' ' LYS . 94.7 t -60.61 -51.73 69.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 109.308 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 61' ' ' LEU . . . . . 0.48 HD13 ' HA ' ' A' ' 49' ' ' LEU . 14.1 mt -52.28 -64.72 0.72 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 109.309 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 62' ' ' ARG . . . . . 0.59 ' HG3' HD21 ' A' ' 49' ' ' LEU . 5.9 mtt180 -46.24 -33.57 3.78 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.429 1.081 . . . . 0.0 110.308 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -77.35 -33.07 55.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.139 . . . . 0.0 110.414 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 64' ' ' LYS . . . . . 0.523 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 1.5 mtmt -76.26 -59.03 2.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.112 . . . . 0.0 109.307 179.963 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.8 mt -44.52 -66.01 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.123 . . . . 0.0 109.272 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 5.5 t -49.96 -47.81 52.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.122 . . . . 0.0 109.997 180.0 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -52.79 -34.26 44.38 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.546 1.154 . . . . 0.0 110.973 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 68' ' ' TYR . . . . . 0.613 ' CE2' HD13 ' A' ' 19' ' ' LEU . 49.8 m-85 -88.99 -14.05 37.44 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.522 0.777 . . . . 0.0 111.005 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 14.0 mtp -83.74 -47.89 10.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.11 . . . . 0.0 110.967 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 16.1 t70 -57.41 -47.29 82.12 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 109.324 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 6.8 tpt180 -62.11 -47.77 83.15 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.128 . . . . 0.0 110.273 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 72' ' ' ALA . . . . . 0.485 ' HB1' HD22 ' A' ' 35' ' ' LEU . . . -60.48 -51.95 67.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.445 1.091 . . . . 0.0 109.286 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 73' ' ' GLU . . . . . . . . . . . . . 6.2 mt-10 -49.27 -66.64 0.36 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 0.0 110.308 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -40.37 -41.18 1.33 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.539 1.15 . . . . 0.0 109.347 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.611 HG21 ' HB2' ' A' ' 35' ' ' LEU . 31.3 mt -67.95 -58.57 5.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 109.316 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 76' ' ' LYS . . . . . 0.629 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.0 OUTLIER -48.54 -52.07 24.49 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.493 1.12 . . . . 0.0 109.312 -179.976 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 77' ' ' LYS . . . . . 0.479 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -53.76 -29.98 42.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 0.0 109.278 179.993 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 78' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -88.77 -23.81 22.8 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.472 1.107 . . . . 0.0 111.032 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 79' ' ' LEU . . . . . 0.452 ' N ' ' O ' ' A' ' 75' ' ' ILE . 91.4 mt . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 109.313 179.939 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 12' ' ' SER . . . . . 0.551 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.7 OUTLIER . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.05 -0.352 . . . . 0.0 110.05 . . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 3.4 m -43.48 -54.66 4.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 110.386 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.654 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -46.13 -35.67 5.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.47 1.107 . . . . 0.0 109.254 -179.962 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 15' ' ' ALA . . . . . 0.551 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -70.63 -45.43 65.21 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.111 . . . . 0.0 109.286 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 26.6 t -56.38 -40.53 67.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.576 1.173 . . . . 0.0 109.305 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.91 -60.26 2.33 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.133 . . . . 0.0 109.276 -179.933 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.549 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -50.15 -45.62 23.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.534 1.146 . . . . 0.0 109.299 179.998 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 1.062 HD11 HD11 ' A' ' 45' ' ' LEU . 46.0 mt -60.06 -50.14 74.91 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 0.0 109.306 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -53.49 -57.43 10.7 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.502 1.126 . . . . 0.0 109.278 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 14.9 mmt180 -50.9 -46.31 60.53 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 110.307 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.576 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -50.56 -58.08 6.65 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 109.292 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 2.8 t -43.44 -52.16 1.18 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.465 1.103 . . . . 0.0 109.263 -179.961 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 24' ' ' GLU . . . . . 0.406 ' O ' ' N ' ' A' ' 27' ' ' ALA . 21.9 mm-40 -53.53 -60.25 3.54 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.533 1.146 . . . . 0.0 110.337 179.967 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 25' ' ' LEU . . . . . 0.675 HD13 ' HB3' ' A' ' 33' ' ' GLN . 36.1 mt -47.96 -43.39 29.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 109.272 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 26' ' ' ASP . . . . . 0.793 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.5 OUTLIER -58.96 -36.41 74.79 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.507 1.129 . . . . 0.0 109.268 -179.979 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 27' ' ' ALA . . . . . 0.406 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -78.55 -26.46 45.66 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 109.286 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 7.5 mm-40 -84.61 2.38 41.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.517 1.135 . . . . 0.0 110.326 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 2.5 p 75.41 4.87 4.11 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 0.0 110.006 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 30' ' ' ARG . . . . . 0.479 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 68.6 mtt180 -86.97 61.42 6.79 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.523 1.139 . . . . 0.0 110.291 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 31' ' ' TYR . . . . . 0.482 ' HB3' HG23 ' A' ' 75' ' ' ILE . 26.3 m-85 -59.84 -38.14 81.21 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.545 1.153 . . . . 0.0 110.956 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 32' ' ' GLN . . . . . 0.517 ' HG2' HD22 ' A' ' 79' ' ' LEU . 0.3 OUTLIER -56.02 -20.54 17.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 110.294 -179.965 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.675 ' HB3' HD13 ' A' ' 25' ' ' LEU . 6.8 mt-30 -106.01 -39.82 5.87 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.496 1.122 . . . . 0.0 110.3 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 34' ' ' ALA . . . . . 0.613 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -65.16 -22.09 66.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.14 . . . . 0.0 109.281 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 35' ' ' LEU . . . . . 0.596 ' HB2' HG21 ' A' ' 75' ' ' ILE . 2.9 tm? -69.02 -65.24 0.73 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 36' ' ' VAL . . . . . 0.449 ' O ' ' CG ' ' A' ' 40' ' ' GLU . 1.9 m -51.24 -46.86 33.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.459 1.1 . . . . 0.0 109.315 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 37' ' ' CYS . . . . . 0.576 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 80.0 m -54.53 -55.04 33.23 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.509 1.131 . . . . 0.0 108.322 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 38' ' ' TYR . . . . . 0.936 ' O ' HD12 ' A' ' 42' ' ' ILE . 1.9 m-85 -54.6 -37.2 65.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.126 . . . . 0.0 111.036 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 39' ' ' GLN . . . . . 0.49 ' HG3' HD13 ' A' ' 35' ' ' LEU . 3.9 mm-40 -74.81 -37.98 62.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 110.294 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 40' ' ' GLU . . . . . 0.549 ' HB2' HG21 ' A' ' 18' ' ' VAL . 1.2 mm-40 -57.05 -41.59 78.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.413 1.071 . . . . 0.0 110.269 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 41' ' ' GLY . . . . . 0.457 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -72.7 -52.36 9.92 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.465 1.103 . . . . 0.0 111.02 179.959 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 42' ' ' ILE . . . . . 0.936 HD12 ' O ' ' A' ' 38' ' ' TYR . 4.8 mt -45.94 -50.91 3.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.489 0.758 . . . . 0.0 109.286 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -55.18 -45.97 75.8 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.536 1.147 . . . . 0.0 109.283 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 44' ' ' MET . . . . . 0.87 ' O ' HG23 ' A' ' 48' ' ' VAL . 30.4 mtm -63.34 -50.34 70.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.132 . . . . 0.0 111.016 -179.966 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 1.062 HD11 HD11 ' A' ' 19' ' ' LEU . 6.8 mt -57.91 -50.4 73.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.315 179.948 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 46' ' ' LEU . . . . . 0.44 ' HA ' HD23 ' A' ' 46' ' ' LEU . 6.8 mt -39.68 -59.53 1.13 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.462 1.101 . . . . 0.0 109.304 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 4.7 mt-30 -56.77 -36.05 69.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 110.265 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 48' ' ' VAL . . . . . 0.87 HG23 ' O ' ' A' ' 44' ' ' MET . 43.1 t -67.47 -65.34 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 109.292 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 49' ' ' LEU . . . . . 0.885 HD11 ' HG3' ' A' ' 62' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.474 1.109 . . . . 0.0 109.318 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 58' ' ' ARG . . . . . 0.477 ' HG2' ' CD2' ' A' ' 49' ' ' LEU . 2.3 mtp85 . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 110.33 -0.248 . . . . 0.0 110.33 . . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -59.22 -58.43 8.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 108.308 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 59.8 t -54.51 -48.89 69.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.453 1.096 . . . . 0.0 109.272 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 61' ' ' LEU . . . . . 0.632 HD13 ' HA ' ' A' ' 49' ' ' LEU . 30.2 mt -54.93 -61.21 2.46 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.551 1.157 . . . . 0.0 109.295 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 62' ' ' ARG . . . . . 0.885 ' HG3' HD11 ' A' ' 49' ' ' LEU . 0.4 OUTLIER -48.08 -29.2 3.36 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 110.333 -179.996 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -80.85 -30.16 35.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.132 . . . . 0.0 110.4 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 64' ' ' LYS . . . . . 0.589 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 3.1 mtmt -80.32 -56.63 4.07 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 0.0 109.316 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 5.7 mt -48.06 -64.54 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.507 1.129 . . . . 0.0 109.32 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 11.4 t -53.72 -49.9 67.1 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 109.986 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -52.88 -27.72 29.87 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.512 1.132 . . . . 0.0 111.019 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 68' ' ' TYR . . . . . 0.747 ' CE2' HD13 ' A' ' 19' ' ' LEU . 22.0 m-85 -93.61 -15.13 25.68 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.497 0.763 . . . . 0.0 111.001 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 16.8 mtp -80.5 -41.18 24.76 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.51 1.131 . . . . 0.0 110.991 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 47.2 t0 -60.11 -46.89 88.09 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.447 1.092 . . . . 0.0 109.314 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 10.9 tpt180 -61.32 -46.7 89.17 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 110.274 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -58.4 -55.45 34.89 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 1.119 . . . . 0.0 109.316 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 73' ' ' GLU . . . . . 0.41 ' O ' ' C ' ' A' ' 74' ' ' ASN . 1.0 OUTLIER -47.71 -67.68 0.25 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 0.0 110.314 179.984 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 74' ' ' ASN . . . . . 0.41 ' C ' ' O ' ' A' ' 73' ' ' GLU . 0.3 OUTLIER -39.53 -46.24 1.7 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.48 1.113 . . . . 0.0 109.292 179.999 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.793 HD11 ' OD1' ' A' ' 26' ' ' ASP . 41.7 mt -62.83 -60.94 1.95 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.509 1.131 . . . . 0.0 109.29 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 76' ' ' LYS . . . . . 0.582 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.1 OUTLIER -47.62 -51.59 20.82 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 109.297 -179.999 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 77' ' ' LYS . . . . . 0.5 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -55.16 -30.89 60.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.463 1.102 . . . . 0.0 109.319 179.987 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 78' ' ' TYR . . . . . 0.402 ' N ' ' O ' ' A' ' 75' ' ' ILE . 0.6 OUTLIER -86.84 -24.09 25.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 111.012 179.981 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 79' ' ' LEU . . . . . 0.554 HD12 ' HG ' ' A' ' 35' ' ' LEU . 90.2 mt . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 109.332 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.966 0 N-CA-C 111.021 -0.832 . . . . 0.0 111.021 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -154.88 133.54 12.05 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 0.758 . . . . 0.0 110.004 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -57.58 104.67 0.19 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.106 . . . . 0.0 110.031 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 177.25 127.6 1.07 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.557 1.16 . . . . 0.0 110.972 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 46.9 t -86.35 87.85 7.51 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.465 0.744 . . . . 0.0 110.01 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 30.0 t -139.71 -58.22 0.57 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 110.018 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -78.95 -141.55 2.08 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.504 1.128 . . . . 0.0 111.015 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 15.7 mt-30 61.03 96.96 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.483 0.755 . . . . 0.0 110.282 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' ASP . . . . . 0.528 ' HA ' HG21 ' A' ' 13' ' ' THR . 3.0 t70 -153.21 137.7 16.77 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.478 1.111 . . . . 0.0 109.267 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -176.53 -168.34 0.23 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.538 1.149 . . . . 0.0 110.05 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -75.36 -67.28 0.67 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.528 1.143 . . . . 0.0 109.282 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' SER . . . . . 0.591 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.9 OUTLIER -57.35 -27.23 62.07 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.486 1.116 . . . . 0.0 110.028 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.528 HG21 ' HA ' ' A' ' 9' ' ' ASP . 1.2 m -50.0 -57.28 7.89 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.526 1.141 . . . . 0.0 110.389 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.57 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -45.12 -35.74 3.31 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.524 1.14 . . . . 0.0 109.305 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 15' ' ' ALA . . . . . 0.591 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -67.65 -42.89 81.53 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 0.0 109.264 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.45 ' N ' ' O ' ' A' ' 13' ' ' THR . 35.4 t -58.13 -40.44 77.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 109.319 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.36 -59.15 2.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 109.275 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.601 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -50.24 -46.26 25.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.474 1.109 . . . . 0.0 109.244 -179.948 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.976 HD11 HD11 ' A' ' 45' ' ' LEU . 43.8 mt -59.88 -50.05 75.31 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.479 1.112 . . . . 0.0 109.267 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 3.2 mttm -53.96 -57.37 11.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.143 . . . . 0.0 109.31 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 17.5 mmt180 -50.53 -46.79 57.58 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 110.305 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.612 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -49.2 -62.01 1.77 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.467 1.104 . . . . 0.0 109.298 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 23' ' ' VAL . . . . . 0.411 ' C ' ' O ' ' A' ' 22' ' ' ALA . 2.8 t -39.56 -57.13 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 0.0 109.288 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 17.2 mm-40 -47.38 -62.83 1.24 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.113 . . . . 0.0 110.311 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.751 HD13 ' HB3' ' A' ' 33' ' ' GLN . 36.1 mt -47.4 -43.66 23.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.343 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 26' ' ' ASP . . . . . 0.698 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.4 OUTLIER -57.49 -38.69 74.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.449 1.093 . . . . 0.0 109.326 179.968 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -75.49 -25.17 57.08 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.451 1.095 . . . . 0.0 109.304 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -84.29 0.51 48.79 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.542 1.151 . . . . 0.0 110.364 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER 76.89 5.1 3.38 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 0.0 110.001 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 30' ' ' ARG . . . . . 0.471 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 3.8 mtt180 -88.35 57.57 4.31 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.522 1.139 . . . . 0.0 110.291 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 31' ' ' TYR . . . . . 0.663 ' HB3' HG23 ' A' ' 75' ' ' ILE . 28.0 m-85 -55.5 -35.18 65.32 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.112 . . . . 0.0 111.022 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 32' ' ' GLN . . . . . 0.457 ' HG2' HD22 ' A' ' 79' ' ' LEU . 0.0 OUTLIER -58.93 -18.59 34.94 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 0.0 110.306 -179.982 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.751 ' HB3' HD13 ' A' ' 25' ' ' LEU . 7.0 mt-30 -107.06 -38.52 6.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.452 1.095 . . . . 0.0 110.293 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 34' ' ' ALA . . . . . 0.6 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -68.65 -20.75 64.47 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.53 1.144 . . . . 0.0 109.286 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 35' ' ' LEU . . . . . 0.648 HD11 ' HG3' ' A' ' 76' ' ' LYS . 2.7 tm? -68.47 -63.91 0.97 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.12 . . . . 0.0 109.323 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 36' ' ' VAL . . . . . 0.476 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 2.0 m -52.76 -49.3 47.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.558 1.161 . . . . 0.0 109.316 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 37' ' ' CYS . . . . . 0.612 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 78.3 m -51.31 -53.28 37.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.106 . . . . 0.0 108.319 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 38' ' ' TYR . . . . . 0.91 ' O ' HD12 ' A' ' 42' ' ' ILE . 1.7 m-85 -56.79 -37.33 70.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.55 1.156 . . . . 0.0 111.016 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.443 ' HG3' HD13 ' A' ' 35' ' ' LEU . 3.7 mm-40 -73.19 -39.46 65.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 110.304 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 40' ' ' GLU . . . . . 0.601 ' HB2' HG21 ' A' ' 18' ' ' VAL . 1.3 mm-40 -57.15 -39.58 75.49 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 110.337 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 41' ' ' GLY . . . . . 0.436 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -74.79 -51.93 7.53 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.472 1.107 . . . . 0.0 111.033 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 42' ' ' ILE . . . . . 0.91 HD12 ' O ' ' A' ' 38' ' ' TYR . 5.8 mt -47.53 -50.79 8.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.514 0.773 . . . . 0.0 109.28 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 2.7 t0 -57.46 -41.86 81.38 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.114 . . . . 0.0 109.269 -179.936 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 44' ' ' MET . . . . . 0.854 ' O ' HG23 ' A' ' 48' ' ' VAL . 31.3 mtm -67.44 -45.99 74.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 110.996 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.976 HD11 HD11 ' A' ' 19' ' ' LEU . 5.1 mt -62.3 -49.33 76.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 109.327 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 46' ' ' LEU . . . . . 0.47 ' HA ' HD23 ' A' ' 46' ' ' LEU . 6.9 mt -40.0 -57.21 1.68 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.515 1.135 . . . . 0.0 109.287 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 3.2 mt-30 -58.44 -37.28 75.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.12 . . . . 0.0 110.293 -179.962 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 48' ' ' VAL . . . . . 0.854 HG23 ' O ' ' A' ' 44' ' ' MET . 53.0 t -64.2 -53.29 45.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.552 1.157 . . . . 0.0 109.342 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.478 ' O ' HD22 ' A' ' 49' ' ' LEU . 1.0 OUTLIER -57.6 -50.65 72.44 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.494 1.121 . . . . 0.0 109.347 179.981 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 3.3 mmtt -44.25 -38.72 3.99 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 109.304 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -102.25 45.32 1.38 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.519 1.137 . . . . 0.0 111.007 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 52' ' ' THR . . . . . 0.68 HG21 HD12 ' A' ' 61' ' ' LEU . 90.9 m -133.75 101.48 5.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.454 0.737 . . . . 0.0 110.369 -179.949 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -77.74 -30.89 51.81 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.501 1.126 . . . . 0.0 109.291 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -43.49 112.88 0.43 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 110.311 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 55' ' ' SER . . . . . . . . . . . . . 92.6 p -60.33 -23.78 64.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 0.0 109.98 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 56' ' ' SER . . . . . 0.429 ' O ' ' N ' ' A' ' 59' ' ' CYS . 62.2 m -87.88 -64.62 1.12 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.569 1.168 . . . . 0.0 110.032 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -40.35 -48.06 2.63 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.269 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 58' ' ' ARG . . . . . 0.448 ' HA ' HD23 ' A' ' 49' ' ' LEU . 0.2 OUTLIER -50.56 -47.36 57.79 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.497 1.123 . . . . 0.0 110.271 -179.986 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.429 ' N ' ' O ' ' A' ' 56' ' ' SER . 0.2 OUTLIER -55.89 -56.32 22.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.468 1.105 . . . . 0.0 108.358 179.965 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 94.6 t -56.02 -55.7 16.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.107 . . . . 0.0 109.265 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 61' ' ' LEU . . . . . 0.68 HD12 HG21 ' A' ' 52' ' ' THR . 18.1 mt -51.18 -66.46 0.38 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.475 1.109 . . . . 0.0 109.276 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 7.1 mtp180 -47.17 -32.21 4.18 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.478 1.112 . . . . 0.0 110.274 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -73.87 -33.22 63.98 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.137 . . . . 0.0 110.396 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 64' ' ' LYS . . . . . 0.578 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 2.2 mttt -75.97 -54.31 7.07 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 109.325 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 65' ' ' ILE . . . . . 0.434 HG23 HG23 ' A' ' 42' ' ' ILE . 5.7 mt -48.84 -66.76 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 109.301 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 5.3 t -50.61 -47.47 58.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.112 . . . . 0.0 110.001 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -55.68 -24.53 40.51 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.532 1.145 . . . . 0.0 111.017 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 68' ' ' TYR . . . . . 0.814 ' CE2' HD13 ' A' ' 19' ' ' LEU . 22.8 m-85 -99.08 -10.05 23.08 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.568 0.804 . . . . 0.0 110.983 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 17.4 mtp -85.15 -43.83 13.49 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 111.003 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 25.3 t0 -55.83 -53.94 50.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.452 1.095 . . . . 0.0 109.291 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 19.7 tpt180 -55.61 -53.82 51.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 110.334 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 72' ' ' ALA . . . . . 0.402 ' O ' ' CD2' ' A' ' 35' ' ' LEU . . . -47.93 -53.03 17.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.569 1.168 . . . . 0.0 109.301 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 73' ' ' GLU . . . . . 0.422 ' O ' ' C ' ' A' ' 74' ' ' ASN . 0.6 OUTLIER -53.11 -66.85 0.31 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.424 1.077 . . . . 0.0 110.319 -179.989 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 74' ' ' ASN . . . . . 0.422 ' C ' ' O ' ' A' ' 73' ' ' GLU . 1.5 m-20 -38.85 -40.06 0.59 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.482 1.114 . . . . 0.0 109.31 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.698 HD11 ' OD1' ' A' ' 26' ' ' ASP . 49.0 mt -68.73 -62.78 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 0.0 109.297 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 76' ' ' LYS . . . . . 0.648 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.8 OUTLIER -47.12 -50.85 19.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.315 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 77' ' ' LYS . . . . . 0.417 ' N ' ' HE2' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -55.08 -29.58 57.85 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.537 1.148 . . . . 0.0 109.274 179.999 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 78' ' ' TYR . . . . . 0.57 ' CE1' ' HG3' ' A' ' 82' ' ' GLU . 0.4 OUTLIER -89.49 -24.61 21.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.107 . . . . 0.0 111.013 -179.975 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 79' ' ' LEU . . . . . 0.467 ' N ' ' O ' ' A' ' 75' ' ' ILE . 97.0 mt -78.41 -42.23 30.77 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.467 1.104 . . . . 0.0 109.28 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 10.5 t70 -58.46 -42.5 87.57 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.484 1.115 . . . . 0.0 109.27 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 19.3 pt20 -74.5 -36.52 63.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.11 . . . . 0.0 110.309 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 82' ' ' GLU . . . . . 0.57 ' HG3' ' CE1' ' A' ' 78' ' ' TYR . 1.9 mm-40 -67.61 -23.53 65.38 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 0.0 110.335 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 83' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -67.5 -64.04 0.94 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.446 1.091 . . . . 0.0 109.272 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -61.51 -30.9 70.91 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.51 1.131 . . . . 0.0 110.305 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 85' ' ' ASP . . . . . 0.4 ' O ' ' C ' ' A' ' 86' ' ' GLY . 54.4 m-20 -57.34 -28.34 63.03 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.144 . . . . 0.0 109.324 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 86' ' ' GLY . . . . . 0.405 ' O ' ' C ' ' A' ' 87' ' ' LYS . . . -37.39 -43.24 1.02 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.487 1.117 . . . . 0.0 110.949 -179.942 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 87' ' ' LYS . . . . . 0.405 ' C ' ' O ' ' A' ' 86' ' ' GLY . 6.5 mttt 39.32 49.97 1.9 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.458 0.74 . . . . 0.0 109.289 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -157.81 111.4 2.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 109.982 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 176.53 -165.53 35.89 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.472 1.107 . . . . 0.0 111.011 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 -42.07 0.58 Allowed 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.455 1.766 . . . . 0.0 110.995 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 91.3 p -172.0 111.93 0.29 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.535 1.147 . . . . 0.0 110.004 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 63.22 166.29 0.13 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.481 1.113 . . . . 0.0 110.004 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.965 0 O-C-N 124.542 1.151 . . . . 0.0 111.017 -179.953 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.99 0 N-CA-C 110.992 -0.843 . . . . 0.0 110.992 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 31.0 t -178.74 -58.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 0.767 . . . . 0.0 109.998 179.948 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -130.45 -57.87 1.06 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.448 1.092 . . . . 0.0 110.009 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -98.66 -133.55 8.08 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.488 1.117 . . . . 0.0 111.046 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 5.6 m -171.1 163.79 7.33 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 0.746 . . . . 0.0 109.989 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 74.7 m 62.68 148.83 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.526 1.141 . . . . 0.0 109.992 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -68.38 99.95 0.62 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.461 1.101 . . . . 0.0 111.012 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 1.1 mt-30 -44.91 112.26 0.41 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 0.768 . . . . 0.0 110.31 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 56.3 m-20 -162.64 46.06 0.14 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.547 1.154 . . . . 0.0 109.342 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 67.7 m -98.04 91.46 5.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.534 1.146 . . . . 0.0 110.036 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -100.01 -66.11 0.93 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.128 . . . . 0.0 109.282 -179.953 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' SER . . . . . 0.456 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.7 OUTLIER -52.52 -26.15 12.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.128 . . . . 0.0 110.015 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 17.7 m -50.24 -50.98 48.25 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.493 1.121 . . . . 0.0 110.417 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.617 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -45.9 -39.76 9.16 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.472 1.108 . . . . 0.0 109.287 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 15' ' ' ALA . . . . . 0.456 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -66.1 -50.16 65.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 0.0 109.282 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 32.8 t -50.5 -40.58 18.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.117 . . . . 0.0 109.294 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -73.0 -59.81 2.53 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.446 1.091 . . . . 0.0 109.318 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.63 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -49.65 -32.07 6.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 109.259 -179.978 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 1.104 HD11 HD11 ' A' ' 45' ' ' LEU . 70.7 mt -75.98 -40.81 53.05 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 109.292 -179.956 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.91 -46.39 88.04 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.111 . . . . 0.0 109.323 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 15.2 mmt180 -61.89 -49.42 76.28 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.495 1.122 . . . . 0.0 110.309 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.649 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -48.3 -53.24 17.99 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.535 1.147 . . . . 0.0 109.277 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 2.6 t -48.79 -47.21 16.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 109.319 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 0.429 ' O ' ' N ' ' A' ' 27' ' ' ALA . 15.5 mm-40 -57.79 -61.86 2.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 110.3 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.777 HD13 ' HB3' ' A' ' 33' ' ' GLN . 36.3 mt -47.24 -45.12 23.37 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.109 . . . . 0.0 109.3 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 26' ' ' ASP . . . . . 0.702 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.4 OUTLIER -57.05 -34.93 68.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 109.297 179.989 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.429 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -78.23 -26.84 47.51 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.533 1.146 . . . . 0.0 109.326 -180.0 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 28' ' ' GLU . . . . . 0.425 ' O ' ' CB ' ' A' ' 29' ' ' SER . 3.8 mm-40 -83.25 -1.33 52.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 110.284 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 29' ' ' SER . . . . . 0.425 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 2.7 p 79.55 5.36 2.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 109.974 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 30' ' ' ARG . . . . . 0.463 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 9.7 mtt-85 -88.24 55.99 3.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.115 . . . . 0.0 110.317 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 31' ' ' TYR . . . . . 0.584 ' HB3' HG23 ' A' ' 75' ' ' ILE . 27.4 m-85 -53.47 -37.33 62.56 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.127 . . . . 0.0 111.009 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 32' ' ' GLN . . . . . 0.426 ' HG2' HD22 ' A' ' 79' ' ' LEU . 0.0 OUTLIER -58.54 -17.98 25.86 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.477 1.111 . . . . 0.0 110.281 -179.985 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.777 ' HB3' HD13 ' A' ' 25' ' ' LEU . 6.8 mt-30 -106.48 -37.21 6.56 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.513 1.133 . . . . 0.0 110.282 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 34' ' ' ALA . . . . . 0.598 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -70.16 -19.9 63.17 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.437 1.086 . . . . 0.0 109.283 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 35' ' ' LEU . . . . . 0.657 HD11 ' HG3' ' A' ' 76' ' ' LYS . 2.6 tm? -68.75 -64.31 0.89 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.557 1.161 . . . . 0.0 109.291 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 36' ' ' VAL . . . . . 0.483 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 2.0 m -51.14 -49.73 27.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 109.329 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 37' ' ' CYS . . . . . 0.649 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 85.9 m -50.94 -58.45 6.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.447 1.092 . . . . 0.0 108.29 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 38' ' ' TYR . . . . . 0.91 ' O ' HD12 ' A' ' 42' ' ' ILE . 2.2 m-85 -51.77 -37.39 51.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.461 1.101 . . . . 0.0 110.968 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.466 ' HG3' HD13 ' A' ' 35' ' ' LEU . 3.7 mm-40 -72.11 -40.9 67.81 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 110.299 -179.956 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 40' ' ' GLU . . . . . 0.63 ' HB2' HG21 ' A' ' 18' ' ' VAL . 2.3 mm-40 -57.23 -42.11 80.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 0.0 110.299 179.946 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 41' ' ' GLY . . . . . 0.543 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -70.32 -48.12 39.82 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.447 1.092 . . . . 0.0 110.933 -179.929 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 42' ' ' ILE . . . . . 0.91 HD12 ' O ' ' A' ' 38' ' ' TYR . 5.7 mt -53.38 -51.04 44.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.536 0.786 . . . . 0.0 109.288 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 5.0 t0 -56.14 -42.6 77.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 0.0 109.276 -179.967 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 44' ' ' MET . . . . . 0.984 ' O ' HG23 ' A' ' 48' ' ' VAL . 28.4 mtm -66.41 -46.61 75.97 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.509 1.13 . . . . 0.0 110.963 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 1.104 HD11 HD11 ' A' ' 19' ' ' LEU . 7.3 mt -61.67 -52.0 66.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.268 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 46' ' ' LEU . . . . . 0.416 ' C ' ' O ' ' A' ' 45' ' ' LEU . 6.9 mt -39.0 -58.52 1.1 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 109.3 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 4.7 mt-30 -58.15 -38.93 77.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.477 1.11 . . . . 0.0 110.328 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 48' ' ' VAL . . . . . 0.984 HG23 ' O ' ' A' ' 44' ' ' MET . 61.7 t -61.33 -52.52 60.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 109.288 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.419 ' CD1' ' HA ' ' A' ' 58' ' ' ARG . 28.9 tp -51.24 -51.77 50.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.277 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 26.2 mmtt -40.83 -35.58 0.52 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 109.309 -179.955 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -87.51 -44.39 5.55 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.532 1.145 . . . . 0.0 110.946 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 52' ' ' THR . . . . . 0.88 HG21 HD12 ' A' ' 61' ' ' LEU . 30.9 m -45.22 107.34 0.09 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 0.776 . . . . 0.0 110.356 -179.96 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 13.8 mtmm -92.0 -29.33 16.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 0.0 109.284 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -52.34 108.58 0.31 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.453 1.096 . . . . 0.0 110.334 179.937 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 55' ' ' SER . . . . . . . . . . . . . 96.3 p -46.32 -43.65 16.06 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.485 1.116 . . . . 0.0 110.026 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 47.4 m -65.27 -62.66 1.4 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.129 . . . . 0.0 110.047 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 10.7 mttp -40.59 -57.89 1.74 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.112 . . . . 0.0 109.276 179.941 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 58' ' ' ARG . . . . . 0.419 ' HA ' ' CD1' ' A' ' 49' ' ' LEU . 3.0 mtt180 -44.11 -44.64 7.71 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 0.0 110.267 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.4 OUTLIER -57.25 -53.58 56.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.525 1.14 . . . . 0.0 108.306 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 67.8 t -57.67 -47.24 86.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.48 1.113 . . . . 0.0 109.304 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 61' ' ' LEU . . . . . 0.88 HD12 HG21 ' A' ' 52' ' ' THR . 15.2 mt -57.14 -62.97 1.38 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.311 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 4.5 mtp180 -46.46 -32.94 3.61 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.446 1.091 . . . . 0.0 110.292 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -76.8 -33.12 58.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.439 1.087 . . . . 0.0 110.44 179.958 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 64' ' ' LYS . . . . . 0.54 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 1.4 mttm -76.19 -58.07 3.5 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 109.311 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.7 mt -45.16 -65.71 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.493 1.12 . . . . 0.0 109.275 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 54.0 p -52.2 -48.96 64.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 109.954 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -54.17 -26.59 36.17 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.518 1.136 . . . . 0.0 111.012 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 68' ' ' TYR . . . . . 0.581 ' CE2' HD13 ' A' ' 19' ' ' LEU . 27.6 m-85 -96.04 -14.79 22.68 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.54 0.788 . . . . 0.0 111.05 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 15.6 mtp -82.62 -35.9 26.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.124 . . . . 0.0 110.999 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 16.2 t70 -62.41 -49.53 75.11 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 109.298 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 4.6 tpt180 -59.83 -44.54 93.99 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 110.315 179.936 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -58.91 -57.74 11.74 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 109.252 -179.941 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 73' ' ' GLU . . . . . 0.41 ' O ' ' C ' ' A' ' 74' ' ' ASN . 0.8 OUTLIER -48.11 -66.4 0.41 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 0.0 110.348 179.984 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 74' ' ' ASN . . . . . 0.41 ' C ' ' O ' ' A' ' 73' ' ' GLU . 0.4 OUTLIER -39.61 -45.12 1.58 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.537 1.148 . . . . 0.0 109.342 179.974 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.702 HD11 ' OD1' ' A' ' 26' ' ' ASP . 54.5 mt -63.51 -62.36 1.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 109.282 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 76' ' ' LYS . . . . . 0.657 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.2 OUTLIER -46.42 -51.44 15.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.115 . . . . 0.0 109.323 179.97 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 77' ' ' LYS . . . . . 0.525 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -54.89 -31.46 59.93 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.509 1.131 . . . . 0.0 109.288 -179.962 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 78' ' ' TYR . . . . . 0.569 ' CE1' ' HG3' ' A' ' 82' ' ' GLU . 0.5 OUTLIER -86.84 -24.66 24.87 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 0.0 110.977 -179.967 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 79' ' ' LEU . . . . . 0.466 ' N ' ' O ' ' A' ' 75' ' ' ILE . 98.1 mt -79.28 -42.89 24.8 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 0.0 109.303 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 55.6 t0 -57.85 -39.83 78.68 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 109.3 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 14.1 pt20 -76.39 -41.72 46.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.545 1.153 . . . . 0.0 110.286 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 82' ' ' GLU . . . . . 0.569 ' HG3' ' CE1' ' A' ' 78' ' ' TYR . 3.4 mm-40 -60.83 -29.55 69.56 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.099 . . . . 0.0 110.276 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 83' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.02 -59.11 4.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.143 . . . . 0.0 109.315 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 8.2 pt-20 -67.02 -26.36 66.74 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 0.0 110.283 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 34.4 m-20 -85.2 9.77 14.16 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.11 . . . . 0.0 109.27 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 86' ' ' GLY . . . . . 0.411 ' O ' ' C ' ' A' ' 87' ' ' LYS . . . -57.1 -27.96 57.93 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.495 1.122 . . . . 0.0 111.054 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 87' ' ' LYS . . . . . 0.411 ' C ' ' O ' ' A' ' 86' ' ' GLY . 22.2 mmmt 39.71 57.36 2.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.451 0.736 . . . . 0.0 109.31 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 16.4 m -73.81 140.11 45.6 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 0.0 110.024 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . -97.83 -162.78 31.17 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.532 1.145 . . . . 0.0 111.034 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 56.91 4.4 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.493 1.786 . . . . 0.0 111.042 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 40.2 t -96.56 81.74 3.26 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.129 . . . . 0.0 109.997 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 14.5 t 47.18 78.8 0.07 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.474 1.109 . . . . 0.0 109.97 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.031 0 O-C-N 124.461 1.1 . . . . 0.0 111.019 179.952 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.039 0 N-CA-C 110.985 -0.846 . . . . 0.0 110.985 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 45.6 t -86.04 -58.14 2.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 0.765 . . . . 0.0 109.98 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 20.4 p -164.79 -58.14 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.563 1.165 . . . . 0.0 109.977 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 161.93 137.3 2.17 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.498 1.124 . . . . 0.0 110.984 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 68.1 m 40.56 77.91 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.459 0.74 . . . . 0.0 109.979 179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -126.44 172.09 10.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 109.991 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -55.13 98.91 0.06 OUTLIER Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.493 1.121 . . . . 0.0 111.006 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 5.5 pt20 -50.44 111.99 0.62 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.467 0.745 . . . . 0.0 110.345 179.962 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 64.2 m-20 -163.94 55.38 0.16 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.508 1.13 . . . . 0.0 109.369 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -105.9 -175.51 2.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 110.048 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 19.5 t0 -77.46 -63.97 1.25 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.559 1.162 . . . . 0.0 109.338 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 12' ' ' SER . . . . . 0.6 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.3 OUTLIER -66.82 -34.11 77.08 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.501 1.126 . . . . 0.0 109.956 -179.982 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.401 ' O ' ' C ' ' A' ' 14' ' ' ALA . 1.3 m -45.41 -60.03 2.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 110.363 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.548 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -40.39 -39.24 0.94 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 109.295 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 15' ' ' ALA . . . . . 0.6 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -65.83 -52.99 45.86 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.453 1.095 . . . . 0.0 109.29 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 29.0 t -49.64 -40.42 15.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 109.326 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.66 -60.18 2.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.465 1.103 . . . . 0.0 109.31 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.639 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -49.04 -32.1 4.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 109.3 179.947 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 1.029 HD11 HD11 ' A' ' 45' ' ' LEU . 73.5 mt -76.24 -40.4 52.06 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.526 1.141 . . . . 0.0 109.327 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.51 -46.17 87.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.439 1.087 . . . . 0.0 109.299 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 15.1 mmt180 -61.85 -52.57 63.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 0.0 110.278 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.699 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -44.5 -58.75 2.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 0.0 109.321 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 2.8 t -41.74 -54.61 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.482 1.113 . . . . 0.0 109.312 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 0.429 ' O ' ' N ' ' A' ' 27' ' ' ALA . 7.1 mm-40 -50.48 -62.5 1.55 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.504 1.128 . . . . 0.0 110.323 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.717 HD13 ' HB3' ' A' ' 33' ' ' GLN . 32.9 mt -46.57 -45.42 18.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 0.0 109.322 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 26' ' ' ASP . . . . . 0.71 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.3 OUTLIER -56.3 -36.85 69.12 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.498 1.124 . . . . 0.0 109.264 -179.982 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.429 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -76.63 -26.12 54.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 0.0 109.253 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 28' ' ' GLU . . . . . 0.409 ' O ' ' CB ' ' A' ' 29' ' ' SER . 4.3 mm-40 -83.39 -1.43 53.4 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.515 1.134 . . . . 0.0 110.273 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 29' ' ' SER . . . . . 0.409 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 2.7 p 78.41 6.92 2.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.537 1.148 . . . . 0.0 109.985 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 30' ' ' ARG . . . . . 0.462 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 4.3 mtt180 -89.78 54.85 2.98 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 0.0 110.27 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 31' ' ' TYR . . . . . 0.633 ' HB3' HG23 ' A' ' 75' ' ' ILE . 27.8 m-85 -52.93 -32.57 46.35 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.45 1.094 . . . . 0.0 110.955 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 32' ' ' GLN . . . . . 0.569 ' HG2' HD22 ' A' ' 79' ' ' LEU . 0.2 OUTLIER -61.64 -17.47 55.48 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 110.3 -179.977 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.717 ' HB3' HD13 ' A' ' 25' ' ' LEU . 7.7 mt-30 -108.47 -36.56 6.19 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.495 1.122 . . . . 0.0 110.248 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 34' ' ' ALA . . . . . 0.593 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -69.4 -20.74 63.81 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.487 1.117 . . . . 0.0 109.246 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 35' ' ' LEU . . . . . 0.667 HD11 ' HG3' ' A' ' 76' ' ' LYS . 2.8 tm? -69.27 -65.91 0.65 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 109.319 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 36' ' ' VAL . . . . . 0.488 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 2.0 m -49.02 -49.73 15.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 109.293 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 37' ' ' CYS . . . . . 0.699 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 76.9 m -51.5 -59.8 3.85 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 0.0 108.291 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 38' ' ' TYR . . . . . 0.927 ' O ' HD12 ' A' ' 42' ' ' ILE . 1.9 m-85 -49.66 -38.36 32.17 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.1 . . . . 0.0 110.965 -179.941 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.476 ' HG3' HD13 ' A' ' 35' ' ' LEU . 5.2 mm-40 -71.72 -42.2 67.62 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.484 1.115 . . . . 0.0 110.315 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 40' ' ' GLU . . . . . 0.639 ' HB2' HG21 ' A' ' 18' ' ' VAL . 2.6 mm-40 -55.45 -41.95 73.6 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.145 . . . . 0.0 110.321 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 41' ' ' GLY . . . . . 0.605 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -72.19 -49.51 20.86 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.471 1.107 . . . . 0.0 110.98 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 42' ' ' ILE . . . . . 0.927 HD12 ' O ' ' A' ' 38' ' ' TYR . 4.8 mt -49.8 -51.97 14.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.482 0.754 . . . . 0.0 109.329 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 2.8 t0 -52.95 -46.56 68.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 109.348 179.937 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 44' ' ' MET . . . . . 0.89 ' O ' HG23 ' A' ' 48' ' ' VAL . 29.3 mtm -62.45 -51.22 68.37 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.517 1.135 . . . . 0.0 110.996 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 1.029 HD11 HD11 ' A' ' 19' ' ' LEU . 10.4 mt -57.06 -51.43 69.31 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.504 1.128 . . . . 0.0 109.342 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 46' ' ' LEU . . . . . 0.455 ' HA ' HD23 ' A' ' 46' ' ' LEU . 6.9 mt -39.26 -60.45 0.9 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.522 1.139 . . . . 0.0 109.285 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 2.9 mt-30 -56.44 -36.71 69.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 1.103 . . . . 0.0 110.322 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 48' ' ' VAL . . . . . 0.89 HG23 ' O ' ' A' ' 44' ' ' MET . 48.8 t -65.58 -51.84 58.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.463 1.102 . . . . 0.0 109.281 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.601 HD11 ' NH1' ' A' ' 62' ' ' ARG . 0.9 OUTLIER -58.18 -53.32 59.65 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.114 . . . . 0.0 109.247 -179.985 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -41.56 -29.76 0.18 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 109.327 -179.94 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 51' ' ' GLY . . . . . 0.433 ' N ' ' C ' ' A' ' 49' ' ' LEU . . . -124.58 69.77 0.47 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.498 1.124 . . . . 0.0 110.977 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 52' ' ' THR . . . . . 0.659 HG21 HD12 ' A' ' 61' ' ' LEU . 4.8 m -121.33 -48.34 2.21 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.467 0.746 . . . . 0.0 110.389 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 53' ' ' LYS . . . . . 0.441 ' O ' ' N ' ' A' ' 55' ' ' SER . 0.0 OUTLIER 74.36 -58.14 0.59 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.419 1.075 . . . . 0.0 109.267 -179.999 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -44.8 94.6 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.475 1.109 . . . . 0.0 110.292 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 55' ' ' SER . . . . . 0.441 ' N ' ' O ' ' A' ' 53' ' ' LYS . 6.7 t -41.6 -41.23 2.12 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 110.027 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 5.5 m -66.11 -66.17 0.58 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 0.0 109.957 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 5.1 mtpp -44.31 -50.63 8.95 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.135 . . . . 0.0 109.268 -179.936 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 58' ' ' ARG . . . . . 0.464 ' HG2' ' CD2' ' A' ' 49' ' ' LEU . 6.8 mtt180 -48.68 -46.14 39.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.569 1.168 . . . . 0.0 110.284 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -55.93 -49.97 72.01 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.109 . . . . 0.0 108.343 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 90.2 t -63.04 -47.83 90.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 109.281 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 61' ' ' LEU . . . . . 0.659 HD12 HG21 ' A' ' 52' ' ' THR . 28.9 mt -55.17 -63.59 1.11 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.504 1.127 . . . . 0.0 109.308 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 62' ' ' ARG . . . . . 0.601 ' NH1' HD11 ' A' ' 49' ' ' LEU . 3.3 mtp85 -48.8 -30.55 5.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.112 . . . . 0.0 110.324 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -74.48 -31.08 62.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 110.437 179.945 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 64' ' ' LYS . . . . . 0.579 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 2.7 mttm -78.46 -53.62 7.05 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 109.271 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 5.8 mt -50.1 -66.04 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.308 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 90.8 p -49.44 -48.16 47.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.549 1.156 . . . . 0.0 109.996 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -54.4 -36.49 58.07 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.476 1.11 . . . . 0.0 110.958 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 68' ' ' TYR . . . . . 0.677 ' O ' HD11 ' A' ' 42' ' ' ILE . 30.0 m-85 -85.0 -14.05 48.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.463 0.743 . . . . 0.0 110.983 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 12.0 mtp -82.24 -44.31 16.48 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 1.129 . . . . 0.0 111.028 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 12.9 t70 -54.82 -55.09 33.95 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 109.302 179.958 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 71' ' ' ARG . . . . . 0.413 ' NE ' ' OD2' ' A' ' 26' ' ' ASP . 6.2 tpt180 -53.42 -52.7 58.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 110.302 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -51.49 -58.18 6.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.441 1.088 . . . . 0.0 109.251 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 73' ' ' GLU . . . . . 0.4 ' O ' ' C ' ' A' ' 74' ' ' ASN . 1.9 mt-10 -46.07 -65.53 0.53 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.494 1.121 . . . . 0.0 110.281 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 74' ' ' ASN . . . . . 0.4 ' C ' ' O ' ' A' ' 73' ' ' GLU . 1.6 m-20 -40.3 -47.36 2.48 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 1.138 . . . . 0.0 109.339 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.71 HD11 ' OD1' ' A' ' 26' ' ' ASP . 53.2 mt -61.06 -62.15 1.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.491 1.12 . . . . 0.0 109.333 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 76' ' ' LYS . . . . . 0.667 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.0 OUTLIER -46.48 -52.42 13.26 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.489 1.118 . . . . 0.0 109.281 179.974 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 77' ' ' LYS . . . . . 0.534 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -54.26 -30.77 51.66 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.113 . . . . 0.0 109.272 -179.982 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 78' ' ' TYR . . . . . 0.572 ' CE1' ' HG3' ' A' ' 82' ' ' GLU . 0.6 OUTLIER -88.41 -21.73 24.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.452 1.095 . . . . 0.0 111.016 179.987 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 79' ' ' LEU . . . . . 0.569 HD22 ' HG2' ' A' ' 32' ' ' GLN . 97.0 mt -83.35 -35.75 24.92 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.552 1.157 . . . . 0.0 109.306 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -64.3 -38.22 90.28 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.533 1.145 . . . . 0.0 109.309 -179.962 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 81' ' ' GLN . . . . . 0.401 ' CG ' ' N ' ' A' ' 82' ' ' GLU . 1.4 pt20 -79.69 -41.02 27.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.454 1.096 . . . . 0.0 110.29 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 82' ' ' GLU . . . . . 0.572 ' HG3' ' CE1' ' A' ' 78' ' ' TYR . 3.3 mm-40 -60.38 -35.51 75.88 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 110.309 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 83' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -62.55 -56.96 13.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 109.258 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 84' ' ' GLU . . . . . 0.405 ' C ' ' N ' ' A' ' 86' ' ' GLY . 0.0 OUTLIER -51.18 -58.14 6.92 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.516 1.135 . . . . 0.0 110.303 -179.973 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 40.9 m-20 -43.71 -27.66 0.34 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.137 . . . . 0.0 109.269 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 86' ' ' GLY . . . . . 0.405 ' N ' ' C ' ' A' ' 84' ' ' GLU . . . -38.96 -41.63 1.35 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.488 1.117 . . . . 0.0 111.008 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 87' ' ' LYS . . . . . 0.401 ' C ' ' O ' ' A' ' 86' ' ' GLY . 5.7 mttt 39.79 73.66 0.11 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.478 0.752 . . . . 0.0 109.289 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -167.2 88.75 0.31 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 0.0 110.03 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . -57.22 156.07 15.65 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.478 1.111 . . . . 0.0 110.961 -179.954 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 164.22 33.75 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.478 1.778 . . . . 0.0 110.986 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 1.5 m -71.49 -53.12 14.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.542 1.151 . . . . 0.0 109.995 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -67.48 125.1 25.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.468 1.105 . . . . 0.0 109.991 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.033 0 O-C-N 124.515 1.135 . . . . 0.0 110.969 179.999 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.012 0 N-CA-C 111.021 -0.832 . . . . 0.0 111.021 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -90.65 -59.77 2.09 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 0.769 . . . . 0.0 109.964 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 4.5 m -40.4 128.97 2.41 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.546 1.153 . . . . 0.0 109.985 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -109.72 -132.68 6.45 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.539 1.149 . . . . 0.0 110.971 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.6 m -39.91 -62.7 0.68 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.471 0.748 . . . . 0.0 109.994 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 59.68 85.16 0.11 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.13 . . . . 0.0 110.02 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 108.69 76.9 0.96 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.464 1.103 . . . . 0.0 111.024 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 9.2 pt20 -46.21 110.65 0.29 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.459 0.741 . . . . 0.0 110.273 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 31.7 m-20 -167.89 48.1 0.05 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.468 1.105 . . . . 0.0 109.315 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 65.2 p -142.4 96.99 3.04 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.567 1.167 . . . . 0.0 110.009 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -97.32 -66.74 0.88 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.457 1.098 . . . . 0.0 109.315 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 12' ' ' SER . . . . . 0.504 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.3 OUTLIER -51.27 -25.46 5.73 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.538 1.149 . . . . 0.0 110.031 179.964 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.416 ' O ' ' N ' ' A' ' 16' ' ' VAL . 18.4 m -50.62 -56.45 11.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 110.385 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.533 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -42.36 -38.75 1.94 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.531 1.144 . . . . 0.0 109.27 -179.954 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 15' ' ' ALA . . . . . 0.556 ' HB2' ' CB ' ' A' ' 44' ' ' MET . . . -68.03 -48.06 66.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.563 1.164 . . . . 0.0 109.269 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.416 ' N ' ' O ' ' A' ' 13' ' ' THR . 35.3 t -54.47 -40.45 49.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.537 1.148 . . . . 0.0 109.286 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.71 -60.47 2.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 109.31 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.655 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -49.85 -36.25 11.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.514 1.133 . . . . 0.0 109.271 -179.996 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 1.048 HD11 HD11 ' A' ' 45' ' ' LEU . 36.1 mt -70.51 -40.97 73.2 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.47 1.106 . . . . 0.0 109.31 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.16 -51.54 67.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.539 1.149 . . . . 0.0 109.304 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 5.8 mmt85 -57.15 -48.83 77.73 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 110.321 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.409 ' HB2' ' HB2' ' A' ' 37' ' ' CYS . . . -45.2 -60.41 2.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.452 1.095 . . . . 0.0 109.301 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 66.2 t -40.47 -55.9 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 0.0 109.3 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 17.5 mt-10 -48.85 -56.55 8.42 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.47 1.106 . . . . 0.0 110.311 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.85 HD13 ' HB3' ' A' ' 33' ' ' GLN . 32.1 mt -54.4 -41.15 68.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.46 1.1 . . . . 0.0 109.323 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 26' ' ' ASP . . . . . 0.469 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.5 OUTLIER -60.79 -30.5 70.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 0.0 109.298 -179.996 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -86.96 -23.19 25.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 0.0 109.324 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 28' ' ' GLU . . . . . 0.411 ' O ' ' CB ' ' A' ' 29' ' ' SER . 3.0 mm-40 -84.8 -0.95 55.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.461 1.1 . . . . 0.0 110.323 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 29' ' ' SER . . . . . 0.411 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 2.5 p 78.35 1.21 2.66 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.54 1.15 . . . . 0.0 110.027 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 30' ' ' ARG . . . . . 0.468 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 2.7 mtt180 -84.01 58.25 4.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.115 . . . . 0.0 110.298 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 31' ' ' TYR . . . . . 0.47 ' HB3' HG23 ' A' ' 75' ' ' ILE . 26.3 m-85 -53.58 -43.88 68.89 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 0.0 110.999 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 32' ' ' GLN . . . . . 0.482 ' HA ' HD13 ' A' ' 79' ' ' LEU . 0.0 OUTLIER -53.17 -19.86 3.39 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 110.28 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.85 ' HB3' HD13 ' A' ' 25' ' ' LEU . 1.5 mt-30 -103.17 -47.63 4.27 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.556 1.16 . . . . 0.0 110.309 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 34' ' ' ALA . . . . . 0.596 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -56.36 -31.56 63.91 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.124 . . . . 0.0 109.319 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 35' ' ' LEU . . . . . 0.672 HD11 ' HG3' ' A' ' 76' ' ' LYS . 3.1 tm? -66.7 -56.78 9.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.132 . . . . 0.0 109.32 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 36' ' ' VAL . . . . . 0.443 HG23 ' O ' ' A' ' 32' ' ' GLN . 30.3 t -51.05 -54.54 10.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.127 . . . . 0.0 109.292 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 37' ' ' CYS . . . . . 0.409 ' HB2' ' HB2' ' A' ' 22' ' ' ALA . 82.1 m -53.34 -55.51 24.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 0.0 108.305 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 38' ' ' TYR . . . . . 0.769 ' O ' HD12 ' A' ' 42' ' ' ILE . 1.8 m-85 -48.75 -45.62 40.0 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 110.969 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 34.2 mm-40 -58.4 -48.62 80.05 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.128 . . . . 0.0 110.299 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 40' ' ' GLU . . . . . 0.655 ' HB2' HG21 ' A' ' 18' ' ' VAL . 0.8 OUTLIER -53.36 -48.98 68.09 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.476 1.11 . . . . 0.0 110.291 179.994 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 41' ' ' GLY . . . . . 0.561 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -60.73 -52.59 51.53 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.505 1.128 . . . . 0.0 110.971 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 42' ' ' ILE . . . . . 0.769 HD12 ' O ' ' A' ' 38' ' ' TYR . 4.8 mt -51.51 -55.2 9.24 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.516 0.774 . . . . 0.0 109.296 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -49.66 -49.69 46.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 0.0 109.255 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 44' ' ' MET . . . . . 0.928 ' O ' HG23 ' A' ' 48' ' ' VAL . 30.3 mtm -59.05 -53.89 53.26 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.516 1.135 . . . . 0.0 111.037 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 1.048 HD11 HD11 ' A' ' 19' ' ' LEU . 11.3 mt -53.5 -52.75 58.59 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.479 1.112 . . . . 0.0 109.302 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 46' ' ' LEU . . . . . 0.46 ' HA ' HD23 ' A' ' 46' ' ' LEU . 6.8 mt -39.59 -60.96 0.88 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.517 1.136 . . . . 0.0 109.271 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 1.9 mt-30 -56.41 -34.97 67.27 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.432 1.083 . . . . 0.0 110.25 -179.927 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 48' ' ' VAL . . . . . 0.928 HG23 ' O ' ' A' ' 44' ' ' MET . 39.9 t -67.87 -64.19 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.441 1.088 . . . . 0.0 109.289 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.647 HD23 ' HA ' ' A' ' 58' ' ' ARG . 0.8 OUTLIER -46.47 -54.37 9.37 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.117 . . . . 0.0 109.293 179.959 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 50' ' ' LYS . . . . . 0.409 ' C ' ' O ' ' A' ' 49' ' ' LEU . 0.3 OUTLIER -38.73 -44.75 1.04 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.511 1.132 . . . . 0.0 109.322 179.969 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -112.66 55.73 0.5 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.474 1.109 . . . . 0.0 110.968 -179.958 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 52' ' ' THR . . . . . 0.817 HG21 HD12 ' A' ' 61' ' ' LEU . 3.7 m -113.02 86.69 2.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 0.761 . . . . 0.0 110.385 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -47.26 -44.1 22.69 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.137 . . . . 0.0 109.279 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 54' ' ' GLU . . . . . 0.438 ' CB ' ' HB2' ' A' ' 57' ' ' LYS . 5.0 mp0 -52.08 95.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 0.0 110.289 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 55' ' ' SER . . . . . . . . . . . . . 78.3 p -49.66 -38.52 32.85 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.125 . . . . 0.0 110.035 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 6.2 m -68.04 -56.92 7.15 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.466 1.104 . . . . 0.0 110.004 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 57' ' ' LYS . . . . . 0.438 ' HB2' ' CB ' ' A' ' 54' ' ' GLU . 5.8 mttp -39.91 -56.11 1.87 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.257 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 58' ' ' ARG . . . . . 0.647 ' HA ' HD23 ' A' ' 49' ' ' LEU . 4.8 mtp85 -37.91 -48.47 1.15 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.127 . . . . 0.0 110.33 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 1.8 t -53.13 -55.57 23.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.439 1.087 . . . . 0.0 108.299 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 60' ' ' VAL . . . . . 0.412 ' O ' ' HB ' ' A' ' 63' ' ' THR . 69.2 t -61.99 -56.33 18.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.115 . . . . 0.0 109.305 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 61' ' ' LEU . . . . . 0.817 HD12 HG21 ' A' ' 52' ' ' THR . 15.0 mt -45.64 -65.77 0.5 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.474 1.109 . . . . 0.0 109.276 -179.95 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 78.1 mtt180 -47.49 -32.06 4.86 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.472 1.107 . . . . 0.0 110.267 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 63' ' ' THR . . . . . 0.412 ' HB ' ' O ' ' A' ' 60' ' ' VAL . 1.0 OUTLIER -76.77 -31.49 57.07 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.507 1.129 . . . . 0.0 110.374 -179.962 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 64' ' ' LYS . . . . . 0.504 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 2.2 mtmp? -78.23 -55.39 5.3 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.488 1.118 . . . . 0.0 109.29 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.9 mt -45.86 -66.9 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.477 1.11 . . . . 0.0 109.313 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 2.5 t -50.81 -44.58 59.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 110.009 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -54.18 -36.61 57.28 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.555 1.16 . . . . 0.0 111.063 179.955 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 68' ' ' TYR . . . . . 0.65 ' CE2' HD13 ' A' ' 19' ' ' LEU . 51.2 m-85 -87.37 -9.7 54.08 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.49 0.759 . . . . 0.0 111.003 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 9.5 mtp -86.95 -46.64 9.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.145 . . . . 0.0 111.033 179.956 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 51.0 t0 -57.97 -45.7 86.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 109.276 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 6.6 tpt180 -64.64 -50.91 65.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.466 1.104 . . . . 0.0 110.294 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 72' ' ' ALA . . . . . 0.502 ' HB1' HD22 ' A' ' 35' ' ' LEU . . . -56.72 -53.23 60.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.496 1.122 . . . . 0.0 109.249 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 73' ' ' GLU . . . . . . . . . . . . . 4.0 mt-10 -47.99 -67.95 0.23 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.138 . . . . 0.0 110.263 -179.945 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -39.52 -43.76 1.32 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.497 1.123 . . . . 0.0 109.282 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.591 HG21 ' HB2' ' A' ' 35' ' ' LEU . 34.0 mt -65.0 -57.55 10.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 109.291 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 76' ' ' LYS . . . . . 0.672 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.3 OUTLIER -49.33 -51.34 35.06 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 109.329 179.981 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 77' ' ' LYS . . . . . 0.447 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -55.2 -27.48 46.28 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.45 1.094 . . . . 0.0 109.258 -179.974 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 78' ' ' TYR . . . . . 0.568 ' CE1' ' HG3' ' A' ' 82' ' ' GLU . 0.4 OUTLIER -91.36 -23.1 20.18 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 110.978 -179.967 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 79' ' ' LEU . . . . . 0.482 HD13 ' HA ' ' A' ' 32' ' ' GLN . 94.4 mt -81.91 -36.89 27.59 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.281 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 19.2 t0 -64.71 -37.97 89.41 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.518 1.136 . . . . 0.0 109.284 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 81' ' ' GLN . . . . . 0.439 ' NE2' ' HA ' ' A' ' 78' ' ' TYR . 22.2 pt20 -78.26 -42.85 29.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 110.322 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 82' ' ' GLU . . . . . 0.568 ' HG3' ' CE1' ' A' ' 78' ' ' TYR . 4.2 mm-40 -57.49 -34.71 69.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.143 . . . . 0.0 110.317 179.956 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 83' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.71 -59.84 4.57 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.477 1.111 . . . . 0.0 109.283 -179.946 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 57.2 mt-10 -54.37 -55.01 32.89 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.495 1.122 . . . . 0.0 110.29 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 37.8 m-20 -51.97 -21.85 3.43 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 109.323 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -41.85 -28.25 0.43 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.482 1.114 . . . . 0.0 110.977 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 87' ' ' LYS . . . . . . . . . . . . . 10.6 ptmt -42.59 -52.56 4.76 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.518 0.776 . . . . 0.0 109.286 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER 64.61 177.51 0.19 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 110.031 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . -97.06 -148.41 24.09 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.539 1.149 . . . . 0.0 110.962 -179.954 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 61.62 5.66 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.473 1.775 . . . . 0.0 111.012 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 36.7 m 57.28 89.03 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 0.0 110.026 -179.933 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 50.6 p -159.43 -57.17 0.06 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.11 . . . . 0.0 110.0 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.997 0 O-C-N 124.531 1.144 . . . . 0.0 111.009 179.997 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.996 0 N-CA-C 111.016 -0.834 . . . . 0.0 111.016 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 78.0 p -89.57 111.24 22.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 0.756 . . . . 0.0 109.998 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 27.0 t -171.34 123.17 0.56 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.14 . . . . 0.0 110.008 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -116.27 -95.95 1.95 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.49 1.119 . . . . 0.0 110.931 -179.927 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 66.51 121.46 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.547 0.793 . . . . 0.0 110.016 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 2.7 m -178.88 155.79 0.79 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.591 1.182 . . . . 0.0 110.036 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 160.63 173.03 28.7 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.497 1.123 . . . . 0.0 111.001 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 10.5 mt-30 -94.91 121.84 36.94 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.46 0.741 . . . . 0.0 110.295 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -149.56 175.64 11.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.466 1.104 . . . . 0.0 109.313 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 1.1 p -43.74 119.89 1.84 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.473 1.108 . . . . 0.0 110.012 179.95 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -104.68 -80.53 0.54 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 0.0 109.273 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 12' ' ' SER . . . . . 0.518 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.9 OUTLIER -43.43 -31.64 0.72 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.486 1.116 . . . . 0.0 109.948 -179.95 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 3.2 m -44.67 -54.69 5.94 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.527 1.142 . . . . 0.0 110.407 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.484 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -42.84 -40.99 3.1 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.143 . . . . 0.0 109.325 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 15' ' ' ALA . . . . . 0.518 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -63.89 -52.77 58.4 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 109.314 179.936 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 27.9 t -48.82 -40.17 11.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.138 . . . . 0.0 109.276 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.93 -60.55 2.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.131 . . . . 0.0 109.294 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.601 HG11 ' N ' ' A' ' 41' ' ' GLY . 0.3 OUTLIER -50.01 -30.22 6.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.553 1.158 . . . . 0.0 109.334 -179.979 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.993 HD11 HD11 ' A' ' 45' ' ' LEU . 72.7 mt -76.97 -40.39 47.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.547 1.155 . . . . 0.0 109.335 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.88 -47.31 85.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.543 1.152 . . . . 0.0 109.297 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 21' ' ' ARG . . . . . 0.522 ' NH2' HD11 ' A' ' 25' ' ' LEU . 0.1 OUTLIER -61.05 -53.94 51.0 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.46 1.1 . . . . 0.0 110.278 -179.972 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.652 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -42.27 -59.03 1.95 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.123 . . . . 0.0 109.283 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 3.0 t -41.93 -54.29 0.67 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.532 1.145 . . . . 0.0 109.283 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 0.444 ' O ' ' N ' ' A' ' 27' ' ' ALA . 79.7 mm-40 -51.71 -62.39 1.66 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.126 . . . . 0.0 110.292 -179.95 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.709 HD13 ' HB3' ' A' ' 33' ' ' GLN . 43.0 mt -45.8 -45.17 14.64 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.503 1.127 . . . . 0.0 109.3 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 26' ' ' ASP . . . . . 0.762 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.3 OUTLIER -57.05 -37.63 72.08 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.484 1.115 . . . . 0.0 109.301 -179.991 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.444 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -76.9 -25.21 52.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.142 . . . . 0.0 109.308 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 28' ' ' GLU . . . . . 0.42 ' O ' ' CB ' ' A' ' 29' ' ' SER . 2.7 mm-40 -84.26 -0.72 53.43 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.526 1.141 . . . . 0.0 110.303 179.95 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 29' ' ' SER . . . . . 0.42 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 3.0 p 79.16 3.16 2.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.539 1.15 . . . . 0.0 110.023 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 30' ' ' ARG . . . . . 0.464 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 0.5 OUTLIER -87.43 61.28 6.52 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 110.276 -179.969 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 31' ' ' TYR . . . . . 0.61 ' HB3' HG23 ' A' ' 75' ' ' ILE . 29.1 m-85 -58.71 -36.83 74.89 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.122 . . . . 0.0 111.031 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -57.88 -19.66 31.11 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 110.328 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.709 ' HB3' HD13 ' A' ' 25' ' ' LEU . 13.6 mt-30 -105.22 -37.62 6.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.546 1.154 . . . . 0.0 110.261 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 34' ' ' ALA . . . . . 0.608 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -68.39 -20.24 64.67 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.141 . . . . 0.0 109.307 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 35' ' ' LEU . . . . . 0.624 HD11 ' HG3' ' A' ' 76' ' ' LYS . 2.2 tm? -69.31 -66.2 0.61 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.119 . . . . 0.0 109.318 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 36' ' ' VAL . . . . . 0.478 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 2.0 m -48.88 -49.28 15.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 109.339 179.948 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 37' ' ' CYS . . . . . 0.652 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 75.5 m -52.26 -60.02 3.71 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.514 1.134 . . . . 0.0 108.291 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 38' ' ' TYR . . . . . 0.942 ' O ' HD12 ' A' ' 42' ' ' ILE . 1.9 m-85 -49.21 -39.01 28.18 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 0.0 111.027 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.447 ' HG3' HD13 ' A' ' 35' ' ' LEU . 3.5 mm-40 -73.03 -38.84 66.39 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.561 1.163 . . . . 0.0 110.263 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 40' ' ' GLU . . . . . 0.553 ' HB2' HG21 ' A' ' 18' ' ' VAL . 2.5 mm-40 -56.66 -42.77 79.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.14 . . . . 0.0 110.337 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 41' ' ' GLY . . . . . 0.601 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -72.96 -43.26 41.66 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.496 1.122 . . . . 0.0 111.022 179.966 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 42' ' ' ILE . . . . . 0.942 HD12 ' O ' ' A' ' 38' ' ' TYR . 4.6 mt -56.23 -54.19 30.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.5 0.765 . . . . 0.0 109.3 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 8.5 t0 -54.61 -39.55 68.0 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.538 1.149 . . . . 0.0 109.321 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 44' ' ' MET . . . . . 0.827 ' O ' HG23 ' A' ' 48' ' ' VAL . 33.9 mtm -69.82 -45.61 67.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.45 1.093 . . . . 0.0 110.964 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.993 HD11 HD11 ' A' ' 19' ' ' LEU . 5.0 mt -63.24 -49.09 75.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.452 1.095 . . . . 0.0 109.292 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 46' ' ' LEU . . . . . 0.465 ' HA ' HD23 ' A' ' 46' ' ' LEU . 6.7 mt -39.51 -57.58 1.43 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.478 1.111 . . . . 0.0 109.295 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 4.9 mt-30 -58.35 -38.25 76.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 110.343 179.944 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 48' ' ' VAL . . . . . 0.827 HG23 ' O ' ' A' ' 44' ' ' MET . 60.4 t -63.21 -50.11 80.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 0.0 109.333 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.88 HD11 ' HG3' ' A' ' 62' ' ' ARG . 0.0 OUTLIER -56.47 -44.16 80.31 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 109.276 179.997 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -50.19 -26.93 5.12 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.552 1.158 . . . . 0.0 109.32 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -125.69 69.3 0.5 Allowed Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.496 1.123 . . . . 0.0 111.003 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 52' ' ' THR . . . . . 0.538 HG21 HD12 ' A' ' 61' ' ' LEU . 9.0 m -121.25 -47.52 2.25 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.527 0.781 . . . . 0.0 110.413 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 53' ' ' LYS . . . . . 0.413 ' HB2' ' O ' ' A' ' 52' ' ' THR . 11.4 mmtt 68.94 -60.88 0.44 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.127 . . . . 0.0 109.322 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 54' ' ' GLU . . . . . 0.474 ' N ' ' O ' ' A' ' 52' ' ' THR . 0.0 OUTLIER -43.93 98.51 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 110.296 -179.997 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 55' ' ' SER . . . . . . . . . . . . . 56.2 p -39.85 -45.95 1.89 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.505 1.128 . . . . 0.0 110.036 -179.965 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 18.7 p -62.17 -60.89 2.94 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.465 1.103 . . . . 0.0 109.977 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 16.8 mttp -43.1 -57.48 2.89 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.518 1.136 . . . . 0.0 109.259 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 58' ' ' ARG . . . . . 0.47 ' HG3' ' CG2' ' A' ' 52' ' ' THR . 5.1 mtt-85 -45.89 -45.03 14.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.458 1.099 . . . . 0.0 110.315 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -57.05 -51.71 68.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 0.0 108.354 179.943 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 60' ' ' VAL . . . . . 0.404 ' O ' ' HB ' ' A' ' 63' ' ' THR . 95.0 t -59.69 -53.92 41.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.12 . . . . 0.0 109.314 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 61' ' ' LEU . . . . . 0.538 HD12 HG21 ' A' ' 52' ' ' THR . 57.6 mt -51.61 -61.56 2.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.358 179.953 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 62' ' ' ARG . . . . . 0.88 ' HG3' HD11 ' A' ' 49' ' ' LEU . 4.8 mtt180 -47.72 -31.1 4.39 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 110.295 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 63' ' ' THR . . . . . 0.404 ' HB ' ' O ' ' A' ' 60' ' ' VAL . 1.0 OUTLIER -77.09 -31.73 56.17 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 110.406 -179.993 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 64' ' ' LYS . . . . . 0.594 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 4.2 mttm -78.0 -58.0 3.49 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 109.323 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 5.5 mt -46.77 -65.31 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.109 . . . . 0.0 109.255 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 11.8 t -52.54 -47.63 66.62 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 0.0 110.01 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -55.8 -20.98 27.99 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.463 1.102 . . . . 0.0 111.023 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 68' ' ' TYR . . . . . 0.776 ' O ' HD11 ' A' ' 42' ' ' ILE . 26.2 m-85 -102.48 -9.56 20.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 0.758 . . . . 0.0 111.004 179.97 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 20.7 mtp -87.0 -39.44 15.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 110.957 -179.949 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 11.3 t0 -59.72 -51.31 70.34 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.547 1.154 . . . . 0.0 109.266 -179.961 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 11.9 tpt180 -58.37 -48.08 81.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 0.0 110.33 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -54.36 -51.68 64.03 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 0.0 109.327 179.927 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 73' ' ' GLU . . . . . 0.409 ' O ' ' C ' ' A' ' 74' ' ' ASN . 1.9 mt-10 -52.64 -65.95 0.47 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.114 . . . . 0.0 110.335 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 74' ' ' ASN . . . . . 0.409 ' C ' ' O ' ' A' ' 73' ' ' GLU . 1.7 m-20 -39.52 -45.61 1.6 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 0.0 109.302 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.762 HD11 ' OD1' ' A' ' 26' ' ' ASP . 53.1 mt -63.09 -63.44 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 109.301 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 76' ' ' LYS . . . . . 0.624 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.1 OUTLIER -45.36 -53.04 9.11 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.505 1.128 . . . . 0.0 109.27 -179.985 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 77' ' ' LYS . . . . . 0.514 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -53.1 -33.47 52.35 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.532 1.145 . . . . 0.0 109.286 -179.964 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 78' ' ' TYR . . . . . 0.568 ' CE1' ' HG3' ' A' ' 82' ' ' GLU . 0.6 OUTLIER -85.45 -24.17 27.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 111.023 179.987 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 79' ' ' LEU . . . . . 0.48 ' N ' ' O ' ' A' ' 75' ' ' ILE . 99.2 mt -80.36 -30.56 37.94 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.579 1.174 . . . . 0.0 109.276 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 10.5 m-20 -68.6 -42.92 77.51 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.104 . . . . 0.0 109.301 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 13.0 pt20 -74.6 -40.52 61.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 110.301 -179.964 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 82' ' ' GLU . . . . . 0.568 ' HG3' ' CE1' ' A' ' 78' ' ' TYR . 3.5 mm-40 -59.14 -33.19 70.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 110.273 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 83' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -57.24 -63.96 1.05 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.138 . . . . 0.0 109.329 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 84' ' ' GLU . . . . . 0.401 ' C ' ' N ' ' A' ' 86' ' ' GLY . 19.1 mt-10 -49.5 -55.62 12.68 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.13 . . . . 0.0 110.294 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 48.6 m-20 -45.89 -26.14 0.64 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.338 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 86' ' ' GLY . . . . . 0.446 ' O ' ' N ' ' A' ' 88' ' ' SER . . . -41.33 -40.3 2.59 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.477 1.11 . . . . 0.0 110.975 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 87' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 86' ' ' GLY . 15.9 mttt 39.85 -98.5 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.524 0.779 . . . . 0.0 109.261 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 88' ' ' SER . . . . . 0.446 ' N ' ' O ' ' A' ' 86' ' ' GLY . 26.1 m 51.2 89.65 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 110.001 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . -70.55 113.28 4.75 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.475 1.11 . . . . 0.0 111.016 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 151.61 39.71 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.515 1.797 . . . . 0.0 110.997 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -104.22 95.7 6.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.464 1.102 . . . . 0.0 109.955 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 82.9 p -86.31 135.55 33.49 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.121 . . . . 0.0 110.008 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.972 0 O-C-N 124.501 1.126 . . . . 0.0 111.019 -179.941 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.935 0 N-CA-C 111.015 -0.834 . . . . 0.0 111.015 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -118.68 84.83 2.25 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.451 0.736 . . . . 0.0 110.006 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -117.29 164.98 14.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 109.977 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -83.92 163.03 39.61 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.54 1.15 . . . . 0.0 110.975 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 89.7 p -166.25 164.29 17.73 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.547 0.792 . . . . 0.0 109.991 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 2.3 m -116.61 81.81 1.69 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 0.0 109.969 -179.956 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 138.81 143.2 4.41 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.527 1.142 . . . . 0.0 111.003 180.0 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -55.31 107.12 0.29 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 0.779 . . . . 0.0 110.311 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -156.22 155.61 32.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 179.961 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -178.23 -177.06 0.56 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 110.014 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 2.8 t0 -72.67 -66.23 0.69 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 0.0 109.318 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 12' ' ' SER . . . . . 0.573 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.0 OUTLIER -55.87 -25.28 41.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 109.964 -179.984 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.41 ' O ' ' N ' ' A' ' 16' ' ' VAL . 1.1 m -52.37 -62.85 1.38 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.464 1.102 . . . . 0.0 110.397 -179.944 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.65 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -40.65 -37.21 0.7 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.291 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 15' ' ' ALA . . . . . 0.573 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -67.78 -52.85 32.44 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 109.318 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.544 HG23 ' O ' ' A' ' 12' ' ' SER . 33.5 t -48.8 -39.98 11.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.564 1.165 . . . . 0.0 109.255 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -73.39 -59.68 2.6 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.55 1.156 . . . . 0.0 109.282 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.538 HG11 ' N ' ' A' ' 41' ' ' GLY . 0.3 OUTLIER -49.74 -30.05 5.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.33 -179.992 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 1.069 HD11 HD11 ' A' ' 45' ' ' LEU . 85.9 mt -78.68 -40.69 33.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 109.305 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.36 -45.71 93.25 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.119 . . . . 0.0 109.338 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.36 -53.74 43.97 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.132 . . . . 0.0 110.288 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.626 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -40.82 -59.0 1.52 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.504 1.128 . . . . 0.0 109.283 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 54.1 t -41.6 -51.11 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.554 1.159 . . . . 0.0 109.313 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 0.444 ' O ' ' N ' ' A' ' 27' ' ' ALA . 15.6 mt-10 -53.0 -62.12 1.86 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.522 1.139 . . . . 0.0 110.285 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.782 HD13 ' HB3' ' A' ' 33' ' ' GLN . 41.5 mt -48.06 -42.56 28.95 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.525 1.14 . . . . 0.0 109.326 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 26' ' ' ASP . . . . . 0.713 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.4 OUTLIER -59.67 -33.27 71.34 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.526 1.141 . . . . 0.0 109.32 179.99 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.444 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -83.52 -23.09 32.24 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.134 . . . . 0.0 109.28 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 28' ' ' GLU . . . . . 0.421 ' O ' ' CB ' ' A' ' 29' ' ' SER . 2.4 mm-40 -84.66 -1.25 55.84 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.574 1.171 . . . . 0.0 110.301 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 29' ' ' SER . . . . . 0.421 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 3.2 p 79.07 3.83 2.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.438 1.086 . . . . 0.0 110.006 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 30' ' ' ARG . . . . . 0.46 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 2.5 mtt180 -88.09 54.35 3.05 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.448 1.093 . . . . 0.0 110.222 -179.955 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 31' ' ' TYR . . . . . 0.474 ' HB3' HG23 ' A' ' 75' ' ' ILE . 29.2 m-85 -51.36 -36.54 43.62 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.556 1.16 . . . . 0.0 111.02 179.944 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 32' ' ' GLN . . . . . 0.445 ' HG2' HD22 ' A' ' 79' ' ' LEU . 0.0 OUTLIER -60.07 -17.64 40.96 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.55 1.156 . . . . 0.0 110.328 179.986 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.782 ' HB3' HD13 ' A' ' 25' ' ' LEU . 9.5 mt-30 -105.86 -37.66 6.61 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.447 1.092 . . . . 0.0 110.327 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 34' ' ' ALA . . . . . 0.57 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -69.36 -18.03 63.75 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.467 1.105 . . . . 0.0 109.273 -179.967 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 35' ' ' LEU . . . . . 0.697 HD11 ' HG3' ' A' ' 76' ' ' LYS . 2.9 tm? -71.02 -64.12 0.97 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.28 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 36' ' ' VAL . . . . . 0.491 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 1.6 m -50.07 -49.81 21.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.272 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 37' ' ' CYS . . . . . 0.626 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 81.2 m -52.65 -57.23 10.71 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.118 . . . . 0.0 108.303 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 38' ' ' TYR . . . . . 0.57 ' CD2' ' O ' ' A' ' 34' ' ' ALA . 1.0 OUTLIER -49.93 -43.06 49.64 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.097 . . . . 0.0 110.98 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.468 ' HG3' HD13 ' A' ' 35' ' ' LEU . 3.7 mm-40 -69.7 -39.83 76.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 110.321 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 40' ' ' GLU . . . . . 0.532 ' CB ' HG21 ' A' ' 18' ' ' VAL . 3.3 mm-40 -54.98 -42.06 71.98 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 1.143 . . . . 0.0 110.312 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 41' ' ' GLY . . . . . 0.538 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -72.43 -45.88 35.59 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.549 1.155 . . . . 0.0 110.981 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 42' ' ' ILE . . . . . 0.567 HD12 ' O ' ' A' ' 38' ' ' TYR . 6.3 mt -52.48 -56.34 7.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.456 0.739 . . . . 0.0 109.344 179.955 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -51.16 -42.35 60.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.521 1.138 . . . . 0.0 109.292 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 44' ' ' MET . . . . . 0.827 ' O ' HG23 ' A' ' 48' ' ' VAL . 30.8 mtm -66.89 -48.49 68.55 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.111 . . . . 0.0 111.017 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 1.069 HD11 HD11 ' A' ' 19' ' ' LEU . 6.8 mt -59.94 -52.04 67.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 109.291 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 46' ' ' LEU . . . . . 0.479 ' HA ' HD23 ' A' ' 46' ' ' LEU . 6.8 mt -39.37 -57.26 1.43 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.145 . . . . 0.0 109.317 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 1.8 mt-30 -59.23 -38.54 80.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.127 . . . . 0.0 110.277 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 48' ' ' VAL . . . . . 0.827 HG23 ' O ' ' A' ' 44' ' ' MET . 91.5 t -62.4 -50.79 78.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.323 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.695 HD11 ' HG3' ' A' ' 62' ' ' ARG . 0.1 OUTLIER -56.23 -41.85 76.36 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.133 . . . . 0.0 109.309 179.989 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 2.5 mmmt -53.34 -35.92 60.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.454 1.096 . . . . 0.0 109.282 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -106.32 45.33 1.32 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.464 1.103 . . . . 0.0 110.996 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 52' ' ' THR . . . . . 0.596 HG21 HD12 ' A' ' 61' ' ' LEU . 17.9 m -133.47 100.71 4.9 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.485 0.756 . . . . 0.0 110.472 179.936 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 53' ' ' LYS . . . . . 0.402 ' O ' ' N ' ' A' ' 55' ' ' SER . 0.1 OUTLIER -77.73 -40.52 40.84 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 109.301 -179.967 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -39.73 98.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.1 . . . . 0.0 110.33 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 55' ' ' SER . . . . . 0.402 ' N ' ' O ' ' A' ' 53' ' ' LYS . 99.6 p -42.69 -42.83 3.63 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.454 1.096 . . . . 0.0 109.944 -179.959 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 16.5 m -63.51 -61.02 2.61 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.53 1.144 . . . . 0.0 109.993 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 6.8 mttt -41.11 -59.13 1.57 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.147 . . . . 0.0 109.272 -179.958 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -42.12 -45.57 4.04 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 0.0 110.307 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -58.14 -55.97 28.04 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.558 1.161 . . . . 0.0 108.295 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 97.4 t -54.93 -52.53 42.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.314 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 61' ' ' LEU . . . . . 0.596 HD12 HG21 ' A' ' 52' ' ' THR . 34.6 mt -52.93 -64.25 0.88 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.504 1.127 . . . . 0.0 109.321 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 62' ' ' ARG . . . . . 0.695 ' HG3' HD11 ' A' ' 49' ' ' LEU . 9.9 mtp180 -46.94 -32.38 3.81 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 110.311 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -77.54 -32.6 54.04 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 110.435 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 64' ' ' LYS . . . . . 0.587 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 5.0 mtmt -77.93 -58.62 3.16 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.548 1.155 . . . . 0.0 109.301 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.7 mt -45.57 -64.59 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.457 1.098 . . . . 0.0 109.26 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 46.2 t -51.06 -52.66 41.18 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 109.986 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -50.7 -32.96 25.98 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.502 1.126 . . . . 0.0 111.003 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 68' ' ' TYR . . . . . 0.587 ' CD2' ' O ' ' A' ' 64' ' ' LYS . 36.9 m-85 -89.84 -18.44 26.21 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 0.762 . . . . 0.0 110.977 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 6.4 mtp -76.65 -38.4 54.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.455 1.097 . . . . 0.0 111.029 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 12.7 t70 -63.74 -55.31 24.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 109.308 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 2.6 tpt180 -53.17 -37.77 62.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.464 1.103 . . . . 0.0 110.288 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -67.41 -59.65 3.22 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.128 . . . . 0.0 109.298 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 73' ' ' GLU . . . . . 0.415 ' O ' ' C ' ' A' ' 74' ' ' ASN . 3.5 mt-10 -42.4 -68.18 0.21 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.462 1.101 . . . . 0.0 110.276 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 74' ' ' ASN . . . . . 0.415 ' C ' ' O ' ' A' ' 73' ' ' GLU . 0.4 OUTLIER -38.53 -51.65 1.6 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 109.303 -179.974 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.713 HD11 ' OD1' ' A' ' 26' ' ' ASP . 51.4 mt -56.69 -65.0 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 0.0 109.307 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 76' ' ' LYS . . . . . 0.697 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.0 OUTLIER -41.96 -55.34 3.17 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.119 . . . . 0.0 109.34 179.957 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 77' ' ' LYS . . . . . 0.425 ' N ' ' HE2' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -51.56 -45.24 62.99 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.53 1.144 . . . . 0.0 109.322 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 78' ' ' TYR . . . . . 0.571 ' CE1' ' HG3' ' A' ' 82' ' ' GLU . 1.5 t80 -69.54 -30.18 67.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 111.028 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 79' ' ' LEU . . . . . 0.446 ' N ' ' O ' ' A' ' 75' ' ' ILE . 83.9 mt -75.4 -22.53 57.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.277 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 1.4 t70 -72.08 -29.17 63.85 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.521 1.138 . . . . 0.0 109.289 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 23.9 mt-30 -85.69 -38.72 18.0 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.465 1.103 . . . . 0.0 110.317 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 82' ' ' GLU . . . . . 0.571 ' HG3' ' CE1' ' A' ' 78' ' ' TYR . 2.5 mm-40 -70.41 -28.48 65.1 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.489 1.118 . . . . 0.0 110.284 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 83' ' ' LYS . . . . . . . . . . . . . 3.7 mttp -57.82 -35.57 71.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.455 1.097 . . . . 0.0 109.325 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 18.1 mt-10 -71.0 -19.7 62.49 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 110.309 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 7.7 m-20 -88.21 42.77 1.08 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.498 1.124 . . . . 0.0 109.276 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 43.9 49.6 7.59 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.529 1.143 . . . . 0.0 110.998 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 87' ' ' LYS . . . . . . . . . . . . . 14.8 mttt -122.69 121.19 35.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 0.749 . . . . 0.0 109.269 -179.968 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -150.05 -53.23 0.15 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.128 . . . . 0.0 109.97 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . -143.46 157.48 26.99 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.45 1.094 . . . . 0.0 110.984 -179.949 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.96 -44.39 0.34 Allowed 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.527 1.804 . . . . 0.0 111.033 179.95 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -58.51 -58.52 8.18 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 109.988 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -165.96 151.44 8.78 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.425 1.078 . . . . 0.0 110.033 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.978 0 O-C-N 124.527 1.142 . . . . 0.0 111.041 -179.974 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.996 0 N-CA-C 110.983 -0.847 . . . . 0.0 110.983 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.5 t -42.25 -58.14 2.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 0.764 . . . . 0.0 109.989 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 34.0 t -107.79 173.39 6.34 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.124 . . . . 0.0 110.007 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 143.55 46.76 0.04 OUTLIER Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.515 1.134 . . . . 0.0 111.017 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -100.14 164.87 11.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 0.747 . . . . 0.0 109.971 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 80.1 p -175.3 149.88 1.09 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.116 . . . . 0.0 110.018 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.407 ' O ' ' C ' ' A' ' 8' ' ' GLN . . . 129.92 -106.47 0.73 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.519 1.137 . . . . 0.0 111.045 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.407 ' C ' ' O ' ' A' ' 7' ' ' GLY . 15.5 pt20 38.2 52.65 1.64 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.537 0.786 . . . . 0.0 110.3 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 1.2 t0 177.22 -38.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.452 1.095 . . . . 0.0 109.332 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 43.8 m -95.68 87.08 4.58 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.489 1.118 . . . . 0.0 109.998 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -96.92 -63.17 1.16 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.513 1.133 . . . . 0.0 109.338 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 12' ' ' SER . . . . . 0.511 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.9 OUTLIER -53.58 -34.69 59.23 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.139 . . . . 0.0 110.003 179.979 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.439 ' O ' ' N ' ' A' ' 16' ' ' VAL . 7.7 m -42.26 -58.62 2.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.146 . . . . 0.0 110.393 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.563 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -40.12 -40.68 1.13 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.488 1.118 . . . . 0.0 109.295 -179.961 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 15' ' ' ALA . . . . . 0.511 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -68.33 -49.16 62.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.483 1.115 . . . . 0.0 109.353 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.439 ' N ' ' O ' ' A' ' 13' ' ' THR . 29.3 t -53.22 -40.22 37.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 0.0 109.301 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.28 -60.6 2.15 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 1.131 . . . . 0.0 109.273 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.609 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -49.72 -35.74 10.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 109.316 -179.995 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 1.047 HD11 HD11 ' A' ' 45' ' ' LEU . 42.2 mt -70.94 -41.5 71.04 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.119 . . . . 0.0 109.263 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.21 -49.07 78.65 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 109.328 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 12.9 mmt180 -59.19 -54.22 49.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 110.302 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.655 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -41.99 -61.03 1.23 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.299 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 23' ' ' VAL . . . . . 0.406 ' C ' ' O ' ' A' ' 22' ' ' ALA . 3.1 t -39.53 -56.39 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.102 . . . . 0.0 109.315 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 72.7 mm-40 -49.93 -59.91 3.42 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.456 1.098 . . . . 0.0 110.277 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.697 HD13 ' HB3' ' A' ' 33' ' ' GLN . 32.6 mt -48.41 -44.0 34.57 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 109.298 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 26' ' ' ASP . . . . . 0.741 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.5 OUTLIER -58.47 -35.68 72.55 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.548 1.155 . . . . 0.0 109.319 179.967 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -80.46 -25.67 38.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 109.315 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.9 mm-40 -85.14 3.44 39.03 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 110.339 179.941 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 1.6 p 74.25 2.97 4.27 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.144 . . . . 0.0 110.019 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 30' ' ' ARG . . . . . 0.495 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 41.2 mtt85 -85.42 58.01 4.79 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 0.0 110.289 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 31' ' ' TYR . . . . . 0.526 ' HB3' HG23 ' A' ' 75' ' ' ILE . 26.3 m-85 -56.1 -40.85 74.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 111.006 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -54.94 -18.99 5.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.453 1.096 . . . . 0.0 110.243 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.697 ' HB3' HD13 ' A' ' 25' ' ' LEU . 6.3 mt-30 -105.24 -37.95 6.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.575 1.172 . . . . 0.0 110.315 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 34' ' ' ALA . . . . . 0.601 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -68.07 -22.68 64.91 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.114 . . . . 0.0 109.294 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 35' ' ' LEU . . . . . 0.654 HD11 ' HG3' ' A' ' 76' ' ' LYS . 2.5 tm? -66.16 -65.06 0.73 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.534 1.146 . . . . 0.0 109.309 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 36' ' ' VAL . . . . . 0.481 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 1.9 m -51.96 -49.43 37.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.461 1.101 . . . . 0.0 109.282 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 37' ' ' CYS . . . . . 0.655 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 75.2 m -51.11 -57.54 8.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 1.14 . . . . 0.0 108.312 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 38' ' ' TYR . . . . . 0.905 ' O ' HD12 ' A' ' 42' ' ' ILE . 2.6 m-85 -53.12 -39.05 63.16 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.547 1.154 . . . . 0.0 111.044 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.472 ' HG3' HD13 ' A' ' 35' ' ' LEU . 4.7 mm-40 -69.24 -43.87 73.14 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 110.322 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 40' ' ' GLU . . . . . 0.609 ' HB2' HG21 ' A' ' 18' ' ' VAL . 1.2 mt-10 -54.99 -43.86 73.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 0.0 110.341 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 41' ' ' GLY . . . . . 0.524 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -67.96 -53.33 23.5 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.544 1.152 . . . . 0.0 111.029 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 42' ' ' ILE . . . . . 0.905 HD12 ' O ' ' A' ' 38' ' ' TYR . 6.0 mt -48.92 -56.34 2.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.535 0.785 . . . . 0.0 109.345 179.954 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -49.87 -46.9 51.99 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.551 1.157 . . . . 0.0 109.332 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 44' ' ' MET . . . . . 0.776 ' O ' HG23 ' A' ' 48' ' ' VAL . 31.8 mtm -62.39 -53.4 55.58 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.539 1.15 . . . . 0.0 110.971 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 1.047 HD11 HD11 ' A' ' 19' ' ' LEU . 7.7 mt -54.53 -51.87 63.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.311 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 46' ' ' LEU . . . . . 0.527 HD23 ' HA ' ' A' ' 46' ' ' LEU . 7.1 mt -39.76 -58.4 1.35 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 109.29 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 4.4 mt-30 -58.57 -36.97 74.8 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.474 1.109 . . . . 0.0 110.293 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 48' ' ' VAL . . . . . 0.776 HG23 ' O ' ' A' ' 44' ' ' MET . 67.3 t -64.71 -53.53 41.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.52 1.138 . . . . 0.0 109.334 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.774 HD11 ' HG3' ' A' ' 62' ' ' ARG . 0.0 OUTLIER -49.86 -48.1 51.36 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 109.289 -179.995 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -48.52 -36.1 14.59 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.425 1.078 . . . . 0.0 109.321 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -85.75 -43.66 6.36 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.511 1.132 . . . . 0.0 110.998 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 52' ' ' THR . . . . . 0.779 HG21 HD12 ' A' ' 61' ' ' LEU . 60.8 m -47.6 106.09 0.08 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.543 0.79 . . . . 0.0 110.42 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 1.5 tptt -85.87 -25.58 26.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.438 1.086 . . . . 0.0 109.294 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -47.44 115.09 1.01 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.495 1.122 . . . . 0.0 110.301 -179.938 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 55' ' ' SER . . . . . . . . . . . . . 76.0 p -59.7 -24.88 64.33 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.124 . . . . 0.0 110.011 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 56' ' ' SER . . . . . 0.409 ' O ' ' C ' ' A' ' 57' ' ' LYS . 30.1 p -86.15 -64.36 1.16 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 109.982 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 57' ' ' LYS . . . . . 0.421 ' HE2' HG23 ' A' ' 52' ' ' THR . 5.0 mtmm -39.74 -56.27 1.76 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.452 1.095 . . . . 0.0 109.26 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 58' ' ' ARG . . . . . 0.472 ' HG2' ' CD2' ' A' ' 49' ' ' LEU . 0.0 OUTLIER -40.73 -47.13 2.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.476 1.11 . . . . 0.0 110.307 -179.992 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.4 OUTLIER -58.11 -53.38 58.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.441 1.088 . . . . 0.0 108.298 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 60' ' ' VAL . . . . . 0.414 ' O ' ' HB ' ' A' ' 63' ' ' THR . 87.7 t -57.95 -52.11 62.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.519 1.137 . . . . 0.0 109.287 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 61' ' ' LEU . . . . . 0.779 HD12 HG21 ' A' ' 52' ' ' THR . 14.2 mt -50.66 -60.23 3.25 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.528 1.142 . . . . 0.0 109.287 -179.947 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 62' ' ' ARG . . . . . 0.774 ' HG3' HD11 ' A' ' 49' ' ' LEU . 8.9 mtp180 -49.2 -29.39 5.53 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.513 1.133 . . . . 0.0 110.295 179.945 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 63' ' ' THR . . . . . 0.414 ' HB ' ' O ' ' A' ' 60' ' ' VAL . 0.9 OUTLIER -79.01 -28.78 43.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 110.399 -179.994 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 64' ' ' LYS . . . . . 0.588 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 0.8 OUTLIER -81.74 -53.95 5.78 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.154 . . . . 0.0 109.264 -179.953 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 65' ' ' ILE . . . . . 0.493 HG23 HG23 ' A' ' 42' ' ' ILE . 5.3 mt -48.37 -65.32 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 109.333 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 30.0 t -52.25 -46.2 65.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.984 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -55.14 -33.56 57.83 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.567 1.167 . . . . 0.0 110.956 -179.959 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 68' ' ' TYR . . . . . 0.826 ' O ' HD11 ' A' ' 42' ' ' ILE . 34.7 m-85 -89.89 -8.34 52.1 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 0.755 . . . . 0.0 111.018 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 5.7 mtp -88.33 -39.24 14.51 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.488 1.118 . . . . 0.0 110.998 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 14.7 t0 -64.19 -42.32 96.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 109.355 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 11.7 tpt180 -64.39 -45.37 87.97 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.475 1.109 . . . . 0.0 110.331 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -58.37 -52.4 65.76 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.494 1.121 . . . . 0.0 109.298 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 73' ' ' GLU . . . . . 0.419 ' O ' ' C ' ' A' ' 74' ' ' ASN . 4.5 mt-10 -50.79 -67.91 0.21 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 110.296 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 74' ' ' ASN . . . . . 0.419 ' C ' ' O ' ' A' ' 73' ' ' GLU . 0.4 OUTLIER -39.13 -41.97 0.89 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 109.343 179.982 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.741 HD11 ' OD1' ' A' ' 26' ' ' ASP . 42.7 mt -66.16 -63.27 0.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 109.289 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 76' ' ' LYS . . . . . 0.654 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.6 OUTLIER -46.64 -50.85 17.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.108 . . . . 0.0 109.33 179.995 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 77' ' ' LYS . . . . . 0.5 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -55.28 -30.89 61.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 109.308 179.989 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 78' ' ' TYR . . . . . 0.438 ' N ' ' O ' ' A' ' 75' ' ' ILE . 0.4 OUTLIER -87.64 -24.41 23.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 0.0 111.04 179.961 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 79' ' ' LEU . . . . . 0.462 ' N ' ' O ' ' A' ' 75' ' ' ILE . 96.4 mt -79.66 -40.46 29.06 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -58.21 -43.0 87.45 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.486 1.116 . . . . 0.0 109.323 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 81' ' ' GLN . . . . . 0.414 ' HG3' ' N ' ' A' ' 82' ' ' GLU . 13.9 pt20 -68.02 -40.57 82.92 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.437 1.086 . . . . 0.0 110.269 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 82' ' ' GLU . . . . . 0.414 ' N ' ' HG3' ' A' ' 81' ' ' GLN . 3.3 mt-10 -72.51 -28.44 62.88 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.529 1.143 . . . . 0.0 110.288 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 83' ' ' LYS . . . . . 0.443 ' N ' ' O ' ' A' ' 79' ' ' LEU . 0.0 OUTLIER -81.74 -49.61 10.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.12 . . . . 0.0 109.28 -179.975 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 84' ' ' GLU . . . . . 0.406 ' O ' ' C ' ' A' ' 85' ' ' ASP . 1.0 OUTLIER -54.39 -72.12 0.07 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.492 1.12 . . . . 0.0 110.325 179.977 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 85' ' ' ASP . . . . . 0.406 ' C ' ' O ' ' A' ' 84' ' ' GLU . 26.8 t0 40.29 33.38 0.16 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 109.325 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 41.29 50.66 4.51 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.48 1.113 . . . . 0.0 110.971 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 87' ' ' LYS . . . . . . . . . . . . . 19.2 mttt -114.8 104.85 12.36 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.464 0.744 . . . . 0.0 109.277 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -143.2 151.83 41.07 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.466 1.103 . . . . 0.0 109.992 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . -65.83 172.85 23.71 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.495 1.122 . . . . 0.0 111.02 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.06 58.92 5.09 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.495 1.787 . . . . 0.0 110.999 -179.963 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -115.46 88.64 2.92 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.132 . . . . 0.0 110.01 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 35.6 m -97.63 -59.51 1.76 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.115 . . . . 0.0 109.98 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.047 0 O-C-N 124.514 1.134 . . . . 0.0 110.989 -179.994 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.019 0 N-CA-C 110.951 -0.86 . . . . 0.0 110.951 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -90.1 161.52 15.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.557 0.798 . . . . 0.0 110.004 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -166.72 95.99 0.53 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.471 1.107 . . . . 0.0 109.995 -179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -123.74 -165.14 12.2 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.46 1.1 . . . . 0.0 110.966 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 23.6 p -108.05 165.62 11.34 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 0.749 . . . . 0.0 110.013 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 43.2 t -121.25 -59.57 1.7 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.13 . . . . 0.0 109.975 -179.953 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 71.26 -137.73 26.79 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.521 1.138 . . . . 0.0 111.004 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 14.7 pt20 39.22 41.37 0.62 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.451 0.736 . . . . 0.0 110.276 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 4.3 m-20 -44.28 150.84 0.28 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 109.262 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -144.51 179.38 7.31 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 109.961 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -77.1 -61.54 1.95 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.494 1.121 . . . . 0.0 109.314 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 12' ' ' SER . . . . . 0.709 ' O ' HG23 ' A' ' 16' ' ' VAL . 0.3 OUTLIER -64.88 -18.12 64.9 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.534 1.146 . . . . 0.0 109.94 -179.972 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.2 m -59.27 -60.6 3.6 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.492 1.12 . . . . 0.0 110.392 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.531 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -41.77 -38.86 1.57 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.278 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 15' ' ' ALA . . . . . 0.461 ' HB2' ' CB ' ' A' ' 44' ' ' MET . . . -65.64 -51.41 59.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 0.0 109.28 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.709 HG23 ' O ' ' A' ' 12' ' ' SER . 34.1 t -50.53 -40.06 18.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.451 1.094 . . . . 0.0 109.332 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.81 -59.73 2.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.445 1.09 . . . . 0.0 109.315 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.597 HG11 ' N ' ' A' ' 41' ' ' GLY . 0.3 OUTLIER -49.65 -31.8 6.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 0.0 109.283 -179.968 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 1.036 HD11 HD11 ' A' ' 45' ' ' LEU . 73.4 mt -76.6 -40.05 50.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.425 1.078 . . . . 0.0 109.284 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.74 -46.07 87.0 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 109.28 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 9.1 mmt180 -62.08 -51.57 67.4 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.474 1.109 . . . . 0.0 110.319 179.958 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.633 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -43.86 -56.25 4.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.104 . . . . 0.0 109.303 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 54.4 t -46.15 -49.46 5.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.132 . . . . 0.0 109.253 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 14.1 mt-10 -54.19 -55.32 29.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 110.319 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.606 HD13 ' CB ' ' A' ' 33' ' ' GLN . 40.5 mt -55.02 -45.1 75.13 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.477 1.111 . . . . 0.0 109.314 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 26' ' ' ASP . . . . . 0.698 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.4 OUTLIER -57.13 -30.77 64.69 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.518 1.136 . . . . 0.0 109.276 179.985 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -85.13 -23.97 28.2 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.493 1.121 . . . . 0.0 109.322 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 28' ' ' GLU . . . . . 0.412 ' O ' ' CB ' ' A' ' 29' ' ' SER . 3.3 mm-40 -85.2 0.72 50.91 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 110.326 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 29' ' ' SER . . . . . 0.412 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 2.8 p 78.59 1.49 2.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.453 1.095 . . . . 0.0 109.94 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 30' ' ' ARG . . . . . 0.463 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 1.0 OUTLIER -86.05 62.64 7.57 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.127 . . . . 0.0 110.248 -179.981 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 31' ' ' TYR . . . . . . . . . . . . . 29.3 m-85 -59.35 -35.18 73.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 110.983 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 32' ' ' GLN . . . . . 0.62 ' HG2' HD22 ' A' ' 79' ' ' LEU . 0.0 OUTLIER -60.88 -19.72 60.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 0.0 110.31 -179.992 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.606 ' CB ' HD13 ' A' ' 25' ' ' LEU . 11.0 mt-30 -104.95 -35.41 7.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 110.32 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 34' ' ' ALA . . . . . 0.575 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -69.55 -19.11 63.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 0.0 109.324 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 35' ' ' LEU . . . . . 0.708 HD11 ' HG3' ' A' ' 76' ' ' LYS . 2.9 tm? -71.69 -64.13 0.99 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.274 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 36' ' ' VAL . . . . . 0.478 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 1.6 m -49.42 -48.94 18.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 109.26 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 37' ' ' CYS . . . . . 0.633 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 65.2 m -53.76 -57.49 10.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 108.345 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 38' ' ' TYR . . . . . 0.835 ' O ' HD12 ' A' ' 42' ' ' ILE . 1.1 m-85 -50.04 -41.8 48.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.547 1.154 . . . . 0.0 111.032 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.466 ' HG3' HD13 ' A' ' 35' ' ' LEU . 3.8 mm-40 -70.35 -42.24 72.11 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.518 1.136 . . . . 0.0 110.282 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 40' ' ' GLU . . . . . 0.561 ' HB2' HG21 ' A' ' 18' ' ' VAL . 1.2 mm-40 -53.87 -43.96 70.03 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.491 1.12 . . . . 0.0 110.299 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 41' ' ' GLY . . . . . 0.597 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -70.05 -46.48 51.21 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.508 1.13 . . . . 0.0 111.004 179.959 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 42' ' ' ILE . . . . . 0.835 HD12 ' O ' ' A' ' 38' ' ' TYR . 4.9 mt -54.35 -55.78 13.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.515 0.773 . . . . 0.0 109.329 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 11.3 t0 -49.17 -45.69 44.32 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.55 1.156 . . . . 0.0 109.286 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 44' ' ' MET . . . . . 0.531 ' SD ' ' HB3' ' A' ' 14' ' ' ALA . 33.1 mtm -63.17 -55.64 23.45 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 1.147 . . . . 0.0 111.009 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 1.036 HD11 HD11 ' A' ' 19' ' ' LEU . 9.4 mt -52.14 -51.89 55.06 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.316 179.954 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 46' ' ' LEU . . . . . 0.476 ' HA ' HD23 ' A' ' 46' ' ' LEU . 6.4 mt -39.2 -57.63 1.3 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.103 . . . . 0.0 109.318 179.933 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 1.9 mt-30 -59.14 -38.68 80.25 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.144 . . . . 0.0 110.286 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 48' ' ' VAL . . . . . 0.46 HG23 ' O ' ' A' ' 44' ' ' MET . 77.6 t -62.72 -50.89 77.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.462 1.101 . . . . 0.0 109.301 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.857 HD11 ' HG3' ' A' ' 62' ' ' ARG . 0.0 OUTLIER -51.25 -44.92 61.86 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 109.292 179.977 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -54.71 -38.22 66.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 109.302 -179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -82.43 -27.78 42.28 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.495 1.122 . . . . 0.0 111.055 179.948 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 52' ' ' THR . . . . . 0.653 HG21 HD12 ' A' ' 61' ' ' LEU . 55.2 m -64.41 119.27 10.05 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.5 0.764 . . . . 0.0 110.397 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -97.33 -45.61 6.41 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.542 1.151 . . . . 0.0 109.301 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 18.2 mm-40 -42.61 108.44 0.1 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.107 . . . . 0.0 110.267 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 55' ' ' SER . . . . . . . . . . . . . 22.6 t -51.8 -22.2 3.47 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 110.038 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 33.7 p -78.4 -50.2 12.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.116 . . . . 0.0 110.032 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 57' ' ' LYS . . . . . 0.438 ' HB2' ' CG2' ' A' ' 52' ' ' THR . 1.1 mtpp -55.54 -54.41 44.29 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.492 1.12 . . . . 0.0 109.311 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 58' ' ' ARG . . . . . 0.434 ' HG2' ' CD2' ' A' ' 49' ' ' LEU . 0.0 OUTLIER -46.12 -41.08 11.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 110.297 179.994 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -60.2 -47.22 86.89 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.526 1.141 . . . . 0.0 108.291 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 97.9 t -64.15 -54.9 25.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.527 1.142 . . . . 0.0 109.252 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 61' ' ' LEU . . . . . 0.653 HD12 HG21 ' A' ' 52' ' ' THR . 34.3 mt -51.13 -62.92 1.32 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 1.132 . . . . 0.0 109.313 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 62' ' ' ARG . . . . . 0.857 ' HG3' HD11 ' A' ' 49' ' ' LEU . 4.9 mtt-85 -47.31 -30.44 3.15 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.521 1.138 . . . . 0.0 110.319 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -81.43 -31.17 33.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 1.137 . . . . 0.0 110.401 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 64' ' ' LYS . . . . . 0.589 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 2.3 mtmt -79.13 -54.99 5.44 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.14 . . . . 0.0 109.358 179.938 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.9 mt -47.6 -66.28 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.483 1.114 . . . . 0.0 109.298 179.968 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 4.3 t -50.27 -49.5 53.13 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 109.949 -179.959 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -53.09 -31.88 41.61 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.536 1.147 . . . . 0.0 111.016 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 68' ' ' TYR . . . . . 0.603 ' O ' HD11 ' A' ' 42' ' ' ILE . 33.5 m-85 -90.61 -14.24 32.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 0.786 . . . . 0.0 111.044 179.959 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 15.2 mtp -82.66 -38.92 22.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.539 1.149 . . . . 0.0 111.02 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 10.1 t0 -59.87 -47.56 85.27 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.496 1.123 . . . . 0.0 109.324 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 7.3 tpt180 -61.83 -47.02 86.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 110.31 179.955 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -57.69 -54.38 47.55 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.55 1.156 . . . . 0.0 109.314 179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 73' ' ' GLU . . . . . 0.416 ' O ' ' C ' ' A' ' 74' ' ' ASN . 0.6 OUTLIER -49.27 -69.17 0.12 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.527 1.142 . . . . 0.0 110.287 -179.968 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 74' ' ' ASN . . . . . 0.416 ' C ' ' O ' ' A' ' 73' ' ' GLU . 0.5 OUTLIER -38.89 -42.89 0.89 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.554 1.158 . . . . 0.0 109.32 180.0 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.698 HD11 ' OD1' ' A' ' 26' ' ' ASP . 31.6 mt -65.04 -61.95 1.46 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.527 1.142 . . . . 0.0 109.329 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 76' ' ' LYS . . . . . 0.708 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.1 OUTLIER -48.23 -48.74 34.93 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.525 1.141 . . . . 0.0 109.266 -179.979 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 77' ' ' LYS . . . . . 0.424 ' N ' ' HE2' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -58.84 -27.0 64.7 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.505 1.128 . . . . 0.0 109.312 179.991 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 78' ' ' TYR . . . . . 0.435 ' N ' ' O ' ' A' ' 75' ' ' ILE . 0.8 OUTLIER -91.13 -21.89 20.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 110.981 179.99 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 79' ' ' LEU . . . . . 0.62 HD22 ' HG2' ' A' ' 32' ' ' GLN . 71.3 mt -86.72 -48.49 8.22 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.51 1.131 . . . . 0.0 109.329 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 80' ' ' ASP . . . . . 0.489 ' HA ' ' CG ' ' A' ' 83' ' ' LYS . 7.3 m-20 -53.69 -31.86 49.56 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.521 1.138 . . . . 0.0 109.309 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 81' ' ' GLN . . . . . 0.432 ' HG3' ' N ' ' A' ' 82' ' ' GLU . 8.7 pt20 -79.21 -39.06 34.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.12 . . . . 0.0 110.334 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 82' ' ' GLU . . . . . 0.432 ' N ' ' HG3' ' A' ' 81' ' ' GLN . 3.6 mm-40 -70.65 -39.39 73.64 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.498 1.124 . . . . 0.0 110.326 179.963 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 83' ' ' LYS . . . . . 0.489 ' CG ' ' HA ' ' A' ' 80' ' ' ASP . 0.0 OUTLIER -72.48 -36.84 68.53 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.115 . . . . 0.0 109.279 -179.994 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -60.71 -14.17 19.37 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 110.319 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -90.48 39.49 0.98 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.547 1.154 . . . . 0.0 109.305 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 46.82 42.43 14.97 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.46 1.1 . . . . 0.0 110.98 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 87' ' ' LYS . . . . . . . . . . . . . 17.6 mttt -128.87 -170.75 2.32 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.466 0.745 . . . . 0.0 109.333 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -53.62 152.03 5.48 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.464 1.103 . . . . 0.0 109.971 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . -160.38 -172.42 27.61 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.521 1.138 . . . . 0.0 111.034 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 109.7 2.98 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.527 1.804 . . . . 0.0 110.997 -179.955 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 8.6 m 43.25 86.09 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.46 1.1 . . . . 0.0 109.981 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 28.5 t 42.29 81.05 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.137 . . . . 0.0 110.007 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.024 0 O-C-N 124.446 1.091 . . . . 0.0 110.988 179.986 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.974 0 N-CA-C 111.029 -0.828 . . . . 0.0 111.029 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 21.3 p -79.07 170.23 16.98 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.462 0.742 . . . . 0.0 109.952 -179.966 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 12.9 p 54.5 169.58 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.453 1.096 . . . . 0.0 109.987 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 101.95 -158.14 18.45 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.509 1.131 . . . . 0.0 110.975 179.967 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -48.07 116.06 1.4 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.517 0.775 . . . . 0.0 109.994 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 65.8 p -75.71 75.62 2.69 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 0.0 109.993 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.417 ' O ' ' CB ' ' A' ' 8' ' ' GLN . . . 177.56 -157.63 22.32 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.558 1.161 . . . . 0.0 111.003 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.474 ' O ' ' CB ' ' A' ' 9' ' ' ASP . 0.0 OUTLIER 80.2 -51.58 0.36 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 0.76 . . . . 0.0 110.299 -179.991 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 9' ' ' ASP . . . . . 0.474 ' CB ' ' O ' ' A' ' 8' ' ' GLN . 6.9 t0 80.49 140.38 0.07 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.531 1.145 . . . . 0.0 109.302 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -126.41 166.53 17.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 110.015 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -122.44 -74.22 0.62 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 109.3 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 12' ' ' SER . . . . . 0.544 ' O ' HG23 ' A' ' 16' ' ' VAL . 0.0 OUTLIER -78.89 -31.73 45.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 110.005 -179.989 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.9 m -54.06 -56.63 16.21 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.523 1.14 . . . . 0.0 110.425 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.609 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -46.04 -34.04 3.82 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.458 1.099 . . . . 0.0 109.319 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 15' ' ' ALA . . . . . 0.525 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -71.52 -54.52 10.28 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.496 1.122 . . . . 0.0 109.307 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.544 HG23 ' O ' ' A' ' 12' ' ' SER . 37.3 t -45.5 -38.72 2.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.296 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -75.36 -59.59 2.68 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 109.264 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.568 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -49.35 -30.56 4.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 109.316 -179.978 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 1.068 HD11 HD11 ' A' ' 45' ' ' LEU . 92.8 mt -77.34 -42.66 35.81 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.125 . . . . 0.0 109.292 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -59.54 -44.87 93.1 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.494 1.121 . . . . 0.0 109.292 -179.967 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 12.0 mmt180 -64.65 -51.39 62.82 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 110.292 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.571 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -43.5 -57.02 3.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.533 1.146 . . . . 0.0 109.301 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 52.9 t -44.0 -51.36 1.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.518 1.137 . . . . 0.0 109.322 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 23.0 mt-10 -52.89 -61.38 2.33 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.489 1.118 . . . . 0.0 110.346 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.664 HD13 ' HB3' ' A' ' 33' ' ' GLN . 39.2 mt -49.17 -43.09 41.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 109.276 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 26' ' ' ASP . . . . . 0.684 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.3 OUTLIER -58.89 -34.22 71.41 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.461 1.101 . . . . 0.0 109.315 179.982 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -80.96 -25.18 37.57 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.503 1.127 . . . . 0.0 109.31 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 28' ' ' GLU . . . . . 0.413 ' O ' ' CB ' ' A' ' 29' ' ' SER . 4.2 mm-40 -84.09 -0.15 50.73 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.492 1.12 . . . . 0.0 110.348 179.935 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 29' ' ' SER . . . . . 0.413 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 2.7 p 78.61 2.77 2.6 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.562 1.164 . . . . 0.0 109.978 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 30' ' ' ARG . . . . . 0.466 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 1.6 mtt85 -87.07 63.11 7.73 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.129 . . . . 0.0 110.288 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 31' ' ' TYR . . . . . 0.57 ' HB3' HG23 ' A' ' 75' ' ' ILE . 29.2 m-85 -60.59 -34.65 74.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.437 1.086 . . . . 0.0 110.941 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 32' ' ' GLN . . . . . 0.401 ' HG2' HD22 ' A' ' 79' ' ' LEU . 0.0 OUTLIER -58.94 -19.87 46.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.107 . . . . 0.0 110.279 -179.999 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.664 ' HB3' HD13 ' A' ' 25' ' ' LEU . 11.2 mt-30 -105.78 -36.72 6.95 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.488 1.118 . . . . 0.0 110.318 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 34' ' ' ALA . . . . . 0.58 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -69.17 -19.83 64.0 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.547 1.154 . . . . 0.0 109.319 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 35' ' ' LEU . . . . . 0.642 HD11 ' HG3' ' A' ' 76' ' ' LYS . 2.6 tm? -70.09 -64.38 0.9 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.43 1.082 . . . . 0.0 109.298 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 36' ' ' VAL . . . . . 0.477 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 1.8 m -50.62 -49.16 26.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.135 . . . . 0.0 109.271 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 37' ' ' CYS . . . . . 0.571 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 73.6 m -51.9 -58.65 5.85 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.132 . . . . 0.0 108.279 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 38' ' ' TYR . . . . . 0.788 ' O ' HD12 ' A' ' 42' ' ' ILE . 1.6 m-85 -50.01 -40.61 45.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 111.005 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 5.5 mm-40 -70.02 -41.35 74.4 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 110.263 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 40' ' ' GLU . . . . . 0.568 ' HB2' HG21 ' A' ' 18' ' ' VAL . 1.8 mm-40 -54.72 -44.64 73.67 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.458 1.099 . . . . 0.0 110.281 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 41' ' ' GLY . . . . . 0.561 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -70.2 -45.06 57.7 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.517 1.136 . . . . 0.0 111.0 -179.954 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 42' ' ' ILE . . . . . 0.788 HD12 ' O ' ' A' ' 38' ' ' TYR . 5.3 mt -54.92 -59.11 2.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.528 0.781 . . . . 0.0 109.308 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -50.86 -37.42 43.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.33 179.965 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 44' ' ' MET . . . . . 0.643 ' O ' HG23 ' A' ' 48' ' ' VAL . 25.2 mtm -69.6 -47.03 64.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 110.962 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 1.068 HD11 HD11 ' A' ' 19' ' ' LEU . 4.5 mt -63.04 -48.98 76.4 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.55 1.156 . . . . 0.0 109.278 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 46' ' ' LEU . . . . . 0.455 ' HA ' HD23 ' A' ' 46' ' ' LEU . 6.7 mt -39.11 -56.06 1.52 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.153 . . . . 0.0 109.291 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 5.3 mt-30 -59.16 -40.08 84.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.433 1.083 . . . . 0.0 110.3 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 48' ' ' VAL . . . . . 0.643 HG23 ' O ' ' A' ' 44' ' ' MET . 93.8 t -60.65 -48.87 86.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 0.0 109.262 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.856 HD11 ' HG3' ' A' ' 62' ' ' ARG . 0.3 OUTLIER -54.54 -46.75 73.65 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.118 . . . . 0.0 109.286 -179.982 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -50.89 -28.99 10.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.137 . . . . 0.0 109.298 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -107.53 40.77 2.4 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.502 1.126 . . . . 0.0 110.994 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 52' ' ' THR . . . . . 0.664 HG21 HD12 ' A' ' 61' ' ' LEU . 38.7 m -129.35 118.63 22.54 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 0.759 . . . . 0.0 110.409 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 1.1 mttt -127.51 5.61 6.23 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.476 1.11 . . . . 0.0 109.295 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 2.2 mm-40 -67.95 -9.5 45.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 110.316 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 55' ' ' SER . . . . . . . . . . . . . 5.5 t 74.29 -60.61 0.52 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 110.005 179.961 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 22.9 p -62.78 -46.39 88.25 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.118 . . . . 0.0 110.007 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 57' ' ' LYS . . . . . 0.425 ' HB2' ' CG2' ' A' ' 52' ' ' THR . 0.9 OUTLIER -57.9 -45.72 86.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 109.308 -179.997 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 58' ' ' ARG . . . . . 0.54 ' HG3' HG22 ' A' ' 52' ' ' THR . 0.0 OUTLIER -54.39 -46.96 73.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 110.3 -179.997 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER -56.63 -58.12 9.44 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 108.311 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 90.7 t -52.5 -49.37 44.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.131 . . . . 0.0 109.329 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 61' ' ' LEU . . . . . 0.664 HD12 HG21 ' A' ' 52' ' ' THR . 55.7 mt -55.32 -65.25 0.62 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.146 . . . . 0.0 109.292 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 62' ' ' ARG . . . . . 0.856 ' HG3' HD11 ' A' ' 49' ' ' LEU . 0.6 OUTLIER -47.81 -30.35 3.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 110.307 179.971 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -78.88 -30.98 45.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 110.425 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 64' ' ' LYS . . . . . 0.596 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 0.8 OUTLIER -79.67 -58.08 3.36 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.517 1.135 . . . . 0.0 109.318 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.3 mt -43.83 -64.26 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 109.311 179.944 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -52.83 -53.7 44.94 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.468 1.105 . . . . 0.0 109.997 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -50.2 -22.87 5.31 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.558 1.161 . . . . 0.0 110.981 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 68' ' ' TYR . . . . . 0.596 ' CD2' ' O ' ' A' ' 64' ' ' LYS . 29.6 m-85 -101.16 -18.49 16.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.499 0.764 . . . . 0.0 111.012 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 1.1 mtp -79.01 -41.48 28.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.112 . . . . 0.0 110.957 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 30.0 t70 -56.0 -52.12 65.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 109.281 -179.938 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 5.0 tpt180 -58.49 -49.63 76.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.528 1.143 . . . . 0.0 110.3 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -53.56 -55.12 28.34 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 0.0 109.265 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 73' ' ' GLU . . . . . 0.41 ' O ' ' C ' ' A' ' 74' ' ' ASN . 1.9 mt-10 -50.78 -68.11 0.2 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 110.301 -179.954 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 74' ' ' ASN . . . . . 0.41 ' C ' ' O ' ' A' ' 73' ' ' GLU . 0.6 OUTLIER -39.18 -45.96 1.4 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.311 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.684 HD11 ' OD1' ' A' ' 26' ' ' ASP . 42.4 mt -61.02 -60.6 2.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 109.34 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 76' ' ' LYS . . . . . 0.642 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.0 OUTLIER -49.31 -51.03 36.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 0.0 109.249 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 77' ' ' LYS . . . . . 0.414 ' N ' ' HE2' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -55.61 -25.96 41.48 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.466 1.104 . . . . 0.0 109.304 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 78' ' ' TYR . . . . . 0.572 ' CE1' ' HG3' ' A' ' 82' ' ' GLU . 0.5 OUTLIER -93.39 -23.48 18.41 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.429 1.08 . . . . 0.0 110.987 -179.972 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 79' ' ' LEU . . . . . 0.465 ' N ' ' O ' ' A' ' 75' ' ' ILE . 96.4 mt -81.43 -35.95 30.04 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.486 1.117 . . . . 0.0 109.253 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -64.54 -40.0 94.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 0.0 109.332 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 81' ' ' GLN . . . . . 0.435 ' NE2' ' HA ' ' A' ' 78' ' ' TYR . 23.1 pt20 -77.18 -42.74 36.44 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.502 1.126 . . . . 0.0 110.286 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 82' ' ' GLU . . . . . 0.572 ' HG3' ' CE1' ' A' ' 78' ' ' TYR . 2.7 mm-40 -57.22 -33.34 67.44 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.134 . . . . 0.0 110.301 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 83' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -63.36 -52.4 61.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.44 1.088 . . . . 0.0 109.298 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 -63.44 -38.12 89.92 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.113 . . . . 0.0 110.289 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -73.94 -4.11 33.18 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 109.228 -179.955 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -42.15 -26.89 0.38 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.49 1.118 . . . . 0.0 111.015 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 87' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -42.17 -47.54 4.66 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 0.781 . . . . 0.0 109.293 -179.958 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 50.6 m -124.55 73.21 1.24 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 110.006 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . -137.0 -169.79 11.74 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.514 1.134 . . . . 0.0 111.003 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 -50.3 0.13 Allowed 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.514 1.797 . . . . 0.0 111.016 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 2.2 t 64.08 120.48 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 110.003 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 1.8 m 73.37 96.89 0.07 Allowed 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.456 1.097 . . . . 0.0 110.015 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.022 0 O-C-N 124.482 1.114 . . . . 0.0 111.027 179.984 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.984 0 N-CA-C 110.951 -0.86 . . . . 0.0 110.951 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.2 m 55.31 169.08 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.459 0.741 . . . . 0.0 110.037 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -96.68 109.71 22.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 110.014 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -78.25 116.0 4.32 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.564 1.165 . . . . 0.0 111.002 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -134.84 162.71 31.63 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 0.751 . . . . 0.0 110.003 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 64.86 132.5 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.439 1.087 . . . . 0.0 110.012 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 86.88 164.19 39.68 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.465 1.103 . . . . 0.0 110.984 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 3.4 mm-40 58.68 88.04 0.07 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.445 0.732 . . . . 0.0 110.317 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -143.39 144.76 32.18 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.106 . . . . 0.0 109.312 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -174.87 -174.23 0.77 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.13 . . . . 0.0 109.986 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 21.8 t70 -79.6 -66.11 0.91 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 109.318 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 12' ' ' SER . . . . . 0.808 ' O ' HG23 ' A' ' 16' ' ' VAL . 0.8 OUTLIER -59.92 -18.52 45.65 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.523 1.139 . . . . 0.0 110.029 179.986 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.1 m -58.79 -61.88 2.29 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.484 1.115 . . . . 0.0 110.429 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.669 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -44.12 -36.6 2.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.117 . . . . 0.0 109.319 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 15' ' ' ALA . . . . . 0.425 ' HB2' ' CB ' ' A' ' 44' ' ' MET . . . -67.68 -48.75 65.71 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.458 1.099 . . . . 0.0 109.308 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.808 HG23 ' O ' ' A' ' 12' ' ' SER . 34.6 t -53.12 -39.76 35.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 0.0 109.298 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -73.54 -60.43 2.25 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.43 1.081 . . . . 0.0 109.285 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.606 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -48.71 -40.32 11.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.548 1.155 . . . . 0.0 109.311 -179.984 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 1.076 HD11 HD11 ' A' ' 45' ' ' LEU . 50.7 mt -65.63 -45.64 82.3 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 109.357 179.946 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.36 -50.49 71.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.41 1.069 . . . . 0.0 109.314 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 13.3 mmt180 -57.81 -54.43 46.98 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.118 . . . . 0.0 110.31 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.585 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -42.98 -56.18 3.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.128 . . . . 0.0 109.28 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 3.0 t -46.65 -51.08 4.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 109.274 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 0.417 ' O ' ' N ' ' A' ' 27' ' ' ALA . 70.1 mm-40 -55.41 -60.53 3.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 110.275 -179.95 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.641 HD13 ' HB3' ' A' ' 33' ' ' GLN . 31.9 mt -47.22 -45.57 23.45 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 0.0 109.293 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 26' ' ' ASP . . . . . 0.698 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.4 OUTLIER -57.16 -35.86 70.06 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.145 . . . . 0.0 109.304 179.996 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.417 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -77.77 -26.92 50.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.427 1.079 . . . . 0.0 109.266 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 3.3 mm-40 -84.44 1.52 45.03 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 110.307 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 3.0 p 77.23 4.22 3.22 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 110.017 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 30' ' ' ARG . . . . . 0.473 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 67.7 mtt180 -86.57 64.16 8.37 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 110.322 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 31' ' ' TYR . . . . . 0.573 ' HB3' HG23 ' A' ' 75' ' ' ILE . 26.6 m-85 -61.87 -35.74 79.2 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.529 1.143 . . . . 0.0 110.98 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 32' ' ' GLN . . . . . 0.57 ' HG2' HD22 ' A' ' 79' ' ' LEU . 0.1 OUTLIER -59.98 -18.88 49.0 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.486 1.116 . . . . 0.0 110.318 -179.988 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.641 ' HB3' HD13 ' A' ' 25' ' ' LEU . 8.2 mt-30 -107.04 -36.56 6.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.127 . . . . 0.0 110.313 -180.0 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 34' ' ' ALA . . . . . 0.598 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -68.79 -22.74 64.26 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.126 . . . . 0.0 109.317 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 35' ' ' LEU . . . . . 0.609 ' HB2' HG21 ' A' ' 75' ' ' ILE . 2.5 tm? -67.21 -64.87 0.77 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.539 1.149 . . . . 0.0 109.292 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 36' ' ' VAL . . . . . 0.48 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 1.9 m -51.46 -49.48 32.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 109.312 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 37' ' ' CYS . . . . . 0.585 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 73.1 m -51.82 -53.83 35.77 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.507 1.129 . . . . 0.0 108.335 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 38' ' ' TYR . . . . . 0.922 ' O ' HD12 ' A' ' 42' ' ' ILE . 1.9 m-85 -56.35 -38.12 70.93 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 0.0 110.961 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.491 ' HG3' HD13 ' A' ' 35' ' ' LEU . 3.0 mm-40 -71.49 -41.42 69.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 110.277 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 40' ' ' GLU . . . . . 0.606 ' HB2' HG21 ' A' ' 18' ' ' VAL . 2.0 mt-10 -55.57 -42.61 74.94 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 0.0 110.332 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 41' ' ' GLY . . . . . 0.501 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -71.13 -49.18 28.26 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.51 1.131 . . . . 0.0 111.036 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 42' ' ' ILE . . . . . 0.922 HD12 ' O ' ' A' ' 38' ' ' TYR . 5.7 mt -51.73 -49.34 35.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.537 0.786 . . . . 0.0 109.32 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 1.3 t0 -57.09 -47.07 81.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.095 . . . . 0.0 109.298 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 44' ' ' MET . . . . . 0.876 ' O ' HG23 ' A' ' 48' ' ' VAL . 31.7 mtm -62.14 -47.04 86.35 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.527 1.142 . . . . 0.0 111.028 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 1.076 HD11 HD11 ' A' ' 19' ' ' LEU . 5.9 mt -60.74 -51.33 69.79 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.303 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 46' ' ' LEU . . . . . 0.408 ' C ' ' O ' ' A' ' 45' ' ' LEU . 6.8 mt -39.56 -56.39 1.66 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.524 1.14 . . . . 0.0 109.307 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 5.3 mt-30 -59.43 -38.49 80.8 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.144 . . . . 0.0 110.298 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 48' ' ' VAL . . . . . 0.876 HG23 ' O ' ' A' ' 44' ' ' MET . 60.0 t -62.05 -58.2 8.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.56 1.163 . . . . 0.0 109.326 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.557 HD23 ' HA ' ' A' ' 58' ' ' ARG . 1.0 OUTLIER -54.07 -54.15 43.35 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.479 1.112 . . . . 0.0 109.286 -180.0 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -47.34 -24.92 0.86 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.476 1.11 . . . . 0.0 109.289 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 51' ' ' GLY . . . . . 0.407 ' N ' ' C ' ' A' ' 49' ' ' LEU . . . -113.36 40.93 2.35 Favored Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.454 1.096 . . . . 0.0 111.011 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 52' ' ' THR . . . . . 0.422 HG21 HD12 ' A' ' 61' ' ' LEU . 79.4 m -132.12 125.03 30.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.452 0.737 . . . . 0.0 110.352 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -94.35 -32.26 13.67 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 109.301 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 54' ' ' GLU . . . . . 0.415 ' CB ' ' HB2' ' A' ' 57' ' ' LYS . 0.4 OUTLIER -48.02 96.66 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 0.0 110.253 -179.995 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 55' ' ' SER . . . . . . . . . . . . . 80.6 p -44.57 -51.34 9.07 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 110.003 179.953 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 4.6 m -55.88 -55.24 34.98 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.132 . . . . 0.0 110.035 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 57' ' ' LYS . . . . . 0.415 ' HB2' ' CB ' ' A' ' 54' ' ' GLU . 9.0 mtpt -51.71 -57.53 8.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.535 1.147 . . . . 0.0 109.308 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 58' ' ' ARG . . . . . 0.557 ' HA ' HD23 ' A' ' 49' ' ' LEU . 0.1 OUTLIER -43.12 -46.97 6.03 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 0.0 110.3 -179.995 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -54.77 -55.12 33.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.11 . . . . 0.0 108.3 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 60' ' ' VAL . . . . . 0.409 ' O ' ' HB ' ' A' ' 63' ' ' THR . 92.4 t -60.58 -53.09 53.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.543 1.152 . . . . 0.0 109.292 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 61' ' ' LEU . . . . . 0.504 HD13 ' HA ' ' A' ' 49' ' ' LEU . 21.2 mt -48.34 -67.06 0.3 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 1.109 . . . . 0.0 109.267 -179.962 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 7.3 mtt180 -47.09 -32.83 4.43 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.54 1.15 . . . . 0.0 110.344 179.965 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 63' ' ' THR . . . . . 0.409 ' HB ' ' O ' ' A' ' 60' ' ' VAL . 1.0 OUTLIER -73.52 -33.03 64.55 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 0.0 110.381 179.995 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 64' ' ' LYS . . . . . 0.567 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 1.0 OUTLIER -75.57 -55.28 5.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.455 1.097 . . . . 0.0 109.281 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 65' ' ' ILE . . . . . 0.487 HG23 HG23 ' A' ' 42' ' ' ILE . 4.7 mt -46.63 -68.4 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.136 . . . . 0.0 109.284 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 66' ' ' SER . . . . . 0.405 ' N ' HG22 ' A' ' 65' ' ' ILE . 3.6 t -50.48 -45.29 56.2 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.494 1.121 . . . . 0.0 109.995 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -54.2 -36.31 56.76 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.535 1.147 . . . . 0.0 111.043 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 68' ' ' TYR . . . . . 0.768 ' O ' HD11 ' A' ' 42' ' ' ILE . 43.3 m-85 -87.57 -9.73 53.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 0.76 . . . . 0.0 111.012 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 13.4 mtp -84.47 -43.83 14.23 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.504 1.128 . . . . 0.0 111.018 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 33.4 t0 -55.82 -52.32 64.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.101 . . . . 0.0 109.323 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 7.1 tpt180 -57.23 -47.85 80.29 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.475 1.109 . . . . 0.0 110.284 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -55.34 -51.04 68.06 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 109.258 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 73' ' ' GLU . . . . . 0.405 ' O ' ' C ' ' A' ' 74' ' ' ASN . 5.4 mt-10 -52.43 -65.43 0.56 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.46 1.1 . . . . 0.0 110.342 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 74' ' ' ASN . . . . . 0.405 ' C ' ' O ' ' A' ' 73' ' ' GLU . 1.7 m-20 -39.99 -45.98 2.0 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.447 1.092 . . . . 0.0 109.324 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.698 HD11 ' OD1' ' A' ' 26' ' ' ASP . 51.1 mt -62.94 -61.72 1.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.114 . . . . 0.0 109.268 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 76' ' ' LYS . . . . . 0.582 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.2 OUTLIER -46.46 -53.25 11.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 109.256 -179.947 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 77' ' ' LYS . . . . . 0.536 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -53.38 -30.7 41.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.132 . . . . 0.0 109.317 -179.98 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 78' ' ' TYR . . . . . 0.43 ' N ' ' O ' ' A' ' 75' ' ' ILE . 0.6 OUTLIER -88.78 -21.06 23.97 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 111.02 -179.987 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 79' ' ' LEU . . . . . 0.57 HD22 ' HG2' ' A' ' 32' ' ' GLN . 96.7 mt -84.26 -39.7 18.94 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 0.0 109.303 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -58.26 -45.83 87.1 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.497 1.123 . . . . 0.0 109.293 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 8.1 pt20 -67.74 -40.24 84.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.132 . . . . 0.0 110.271 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 1.2 mm-40 -64.08 -31.06 72.12 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 0.0 110.284 -179.949 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 83' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -58.87 -52.71 64.58 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 0.0 109.328 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 28.6 mt-10 -67.16 -9.56 41.21 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.533 1.146 . . . . 0.0 110.315 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 7.0 t70 -91.93 36.68 0.97 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 0.0 109.335 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 50.25 33.87 24.21 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.549 1.156 . . . . 0.0 111.002 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 87' ' ' LYS . . . . . . . . . . . . . 14.0 mttt -131.6 85.16 2.23 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.437 0.727 . . . . 0.0 109.333 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 41.4 t -83.58 -53.5 5.62 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 109.98 -179.959 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . -126.68 157.19 20.34 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.463 1.102 . . . . 0.0 111.005 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 163.45 35.3 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.522 1.801 . . . . 0.0 110.989 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -79.83 134.24 36.32 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 109.995 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 57.36 90.09 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.482 1.114 . . . . 0.0 110.047 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.984 0 O-C-N 124.481 1.113 . . . . 0.0 110.974 -179.975 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.021 0 N-CA-C 111.008 -0.837 . . . . 0.0 111.008 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 64.71 103.28 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.495 0.762 . . . . 0.0 109.997 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 19.5 m -61.85 130.89 47.82 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.476 1.11 . . . . 0.0 110.016 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -110.48 -153.97 13.87 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.5 1.125 . . . . 0.0 110.974 -179.976 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 92.8 p -140.98 78.26 1.64 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 0.754 . . . . 0.0 110.027 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER 176.85 93.27 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.454 1.096 . . . . 0.0 110.039 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 66.36 -146.12 48.35 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.528 1.143 . . . . 0.0 111.009 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 44.7 mt-30 43.06 92.4 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.483 0.755 . . . . 0.0 110.31 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 3.1 p-10 -105.77 144.39 32.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.456 1.098 . . . . 0.0 109.28 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 50.4 m -150.16 -174.46 4.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.471 1.107 . . . . 0.0 110.005 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -74.21 -73.65 0.22 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.128 . . . . 0.0 109.24 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 12' ' ' SER . . . . . 0.583 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.3 OUTLIER -49.56 -25.36 2.69 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.518 1.136 . . . . 0.0 110.037 179.987 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.456 ' O ' ' N ' ' A' ' 16' ' ' VAL . 1.1 m -51.95 -62.61 1.52 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.525 1.141 . . . . 0.0 110.365 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.709 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -41.06 -38.1 0.96 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 109.313 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 15' ' ' ALA . . . . . 0.583 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -65.59 -49.78 67.54 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.439 1.087 . . . . 0.0 109.325 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.497 HG23 ' O ' ' A' ' 12' ' ' SER . 39.0 t -51.35 -40.16 23.08 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.447 1.092 . . . . 0.0 109.257 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -74.36 -59.48 2.71 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.106 . . . . 0.0 109.297 -179.965 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.687 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -48.31 -38.84 8.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 109.282 179.975 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 1.046 HD11 HD11 ' A' ' 45' ' ' LEU . 71.7 mt -68.28 -45.61 72.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.529 1.143 . . . . 0.0 109.338 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.94 -46.06 82.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 109.332 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 14.1 mmt180 -63.69 -54.97 27.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.546 1.154 . . . . 0.0 110.278 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.734 ' HB2' ' HB3' ' A' ' 37' ' ' CYS . . . -42.7 -52.91 4.74 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.297 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 2.9 t -49.16 -48.02 17.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 0.0 109.308 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 0.439 ' O ' ' N ' ' A' ' 27' ' ' ALA . 26.3 mm-40 -58.33 -62.16 2.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.141 . . . . 0.0 110.283 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.682 HD13 ' HB3' ' A' ' 33' ' ' GLN . 44.9 mt -46.06 -44.8 15.7 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.472 1.107 . . . . 0.0 109.306 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 26' ' ' ASP . . . . . 0.657 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.5 OUTLIER -57.77 -37.84 74.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.531 1.144 . . . . 0.0 109.332 -179.998 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.439 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -77.31 -25.03 50.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.257 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 28' ' ' GLU . . . . . 0.432 ' O ' ' CB ' ' A' ' 29' ' ' SER . 2.3 mm-40 -84.69 -0.69 54.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.475 1.109 . . . . 0.0 110.26 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 29' ' ' SER . . . . . 0.432 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 2.9 p 79.85 0.28 2.12 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.568 1.167 . . . . 0.0 109.966 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 30' ' ' ARG . . . . . 0.472 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 0.8 OUTLIER -84.79 64.87 8.83 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 110.276 -179.997 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 31' ' ' TYR . . . . . 0.572 ' HB3' HG23 ' A' ' 75' ' ' ILE . 29.1 m-85 -61.03 -39.91 91.59 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.549 1.156 . . . . 0.0 111.001 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -55.66 -19.59 11.17 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.12 . . . . 0.0 110.327 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.682 ' HB3' HD13 ' A' ' 25' ' ' LEU . 11.6 mt-30 -105.18 -37.27 6.96 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.119 . . . . 0.0 110.318 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 34' ' ' ALA . . . . . 0.604 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -69.4 -20.18 63.81 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.439 1.087 . . . . 0.0 109.31 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 35' ' ' LEU . . . . . 0.643 HD11 ' HG3' ' A' ' 76' ' ' LYS . 2.5 tm? -68.74 -64.84 0.79 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 0.0 109.33 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 36' ' ' VAL . . . . . 0.485 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 2.0 m -50.72 -49.73 24.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.459 1.1 . . . . 0.0 109.297 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 37' ' ' CYS . . . . . 0.734 ' HB3' ' HB2' ' A' ' 22' ' ' ALA . 56.4 m -50.87 -59.48 4.08 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 108.297 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 38' ' ' TYR . . . . . 0.897 ' O ' HD12 ' A' ' 42' ' ' ILE . 2.2 m-85 -50.67 -40.15 52.86 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.462 1.101 . . . . 0.0 110.981 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.438 ' HG3' HD13 ' A' ' 35' ' ' LEU . 5.3 mm-40 -69.42 -43.96 72.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.116 . . . . 0.0 110.32 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 40' ' ' GLU . . . . . 0.687 ' HB2' HG21 ' A' ' 18' ' ' VAL . 1.7 mt-10 -53.84 -40.54 66.56 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 110.323 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 41' ' ' GLY . . . . . 0.503 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -72.17 -53.92 8.57 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.538 1.149 . . . . 0.0 111.054 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 42' ' ' ILE . . . . . 0.897 HD12 ' O ' ' A' ' 38' ' ' TYR . 5.5 mt -48.51 -51.24 11.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.485 0.756 . . . . 0.0 109.261 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -56.52 -42.22 78.05 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.101 . . . . 0.0 109.287 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 44' ' ' MET . . . . . 0.75 ' O ' HG23 ' A' ' 48' ' ' VAL . 28.8 mtm -66.68 -47.36 72.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 111.012 -179.965 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 1.046 HD11 HD11 ' A' ' 19' ' ' LEU . 5.7 mt -60.82 -51.02 71.09 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.109 . . . . 0.0 109.278 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 46' ' ' LEU . . . . . 0.533 HD23 ' HA ' ' A' ' 46' ' ' LEU . 6.8 mt -39.36 -55.83 1.67 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 109.301 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 1.9 mt-30 -60.04 -39.31 85.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.137 . . . . 0.0 110.292 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 48' ' ' VAL . . . . . 0.75 HG23 ' O ' ' A' ' 44' ' ' MET . 96.9 t -61.62 -53.8 43.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.508 1.13 . . . . 0.0 109.303 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.81 HD11 ' HG3' ' A' ' 62' ' ' ARG . 0.2 OUTLIER -54.2 -52.28 61.75 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.54 1.15 . . . . 0.0 109.305 179.981 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 1.5 mmmt -45.23 -35.66 3.48 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 1.112 . . . . 0.0 109.312 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -107.88 43.76 1.63 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.496 1.123 . . . . 0.0 110.993 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 52' ' ' THR . . . . . 0.435 HG21 ' CD1' ' A' ' 61' ' ' LEU . 54.2 m -131.44 116.68 17.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 0.761 . . . . 0.0 110.428 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 53' ' ' LYS . . . . . 0.425 ' O ' ' N ' ' A' ' 55' ' ' SER . 0.2 OUTLIER -90.37 -32.34 16.5 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.425 1.078 . . . . 0.0 109.288 -179.964 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 54' ' ' GLU . . . . . 0.466 ' CB ' ' HB2' ' A' ' 57' ' ' LYS . 4.5 mp0 -44.51 96.27 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.46 1.1 . . . . 0.0 110.33 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 55' ' ' SER . . . . . 0.425 ' N ' ' O ' ' A' ' 53' ' ' LYS . 25.5 p -44.57 -46.11 9.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.44 1.088 . . . . 0.0 109.988 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 52.8 m -61.7 -53.97 48.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.566 1.166 . . . . 0.0 109.984 -179.997 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 57' ' ' LYS . . . . . 0.466 ' HB2' ' CB ' ' A' ' 54' ' ' GLU . 8.5 mttt -48.9 -66.79 0.34 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.461 1.101 . . . . 0.0 109.287 -179.947 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 58' ' ' ARG . . . . . 0.436 ' C ' ' O ' ' A' ' 57' ' ' LYS . 0.0 OUTLIER -36.03 -43.59 0.34 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.557 1.16 . . . . 0.0 110.268 179.997 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -60.71 -56.86 16.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 0.0 108.289 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 60' ' ' VAL . . . . . 0.45 ' N ' ' O ' ' A' ' 57' ' ' LYS . 57.6 t -58.84 -44.03 89.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.51 1.131 . . . . 0.0 109.267 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 61' ' ' LEU . . . . . 0.477 ' CB ' ' HG ' ' A' ' 49' ' ' LEU . 34.9 mt -56.33 -64.26 0.92 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 0.0 109.276 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 62' ' ' ARG . . . . . 0.81 ' HG3' HD11 ' A' ' 49' ' ' LEU . 6.6 mtp85 -47.06 -31.64 3.49 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.12 . . . . 0.0 110.308 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -77.14 -32.21 56.22 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.535 1.147 . . . . 0.0 110.333 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 64' ' ' LYS . . . . . 0.584 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 10.5 mtmt -77.79 -58.68 3.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.554 1.159 . . . . 0.0 109.313 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 65' ' ' ILE . . . . . 0.536 HG23 HG23 ' A' ' 42' ' ' ILE . 4.8 mt -45.56 -64.67 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.137 . . . . 0.0 109.329 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 25.4 t -52.17 -48.1 65.16 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 110.01 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -55.85 -26.88 48.88 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.478 1.111 . . . . 0.0 110.977 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 68' ' ' TYR . . . . . 0.814 ' O ' HD11 ' A' ' 42' ' ' ILE . 33.7 m-85 -97.31 -8.76 28.94 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.502 0.766 . . . . 0.0 111.011 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 11.9 mtp -85.61 -46.76 10.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 0.0 111.034 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 19.6 t70 -56.47 -49.56 74.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 109.303 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 17.7 tpt180 -56.33 -51.3 68.73 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 110.279 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 72' ' ' ALA . . . . . 0.422 ' O ' ' CD2' ' A' ' 35' ' ' LEU . . . -53.02 -50.41 64.3 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.505 1.128 . . . . 0.0 109.289 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 73' ' ' GLU . . . . . 0.425 ' O ' ' C ' ' A' ' 74' ' ' ASN . 11.4 mt-10 -54.37 -66.88 0.32 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 110.299 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 74' ' ' ASN . . . . . 0.425 ' C ' ' O ' ' A' ' 73' ' ' GLU . 2.1 m-20 -38.76 -37.76 0.36 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.496 1.122 . . . . 0.0 109.31 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.657 HD11 ' OD1' ' A' ' 26' ' ' ASP . 49.5 mt -71.52 -62.57 1.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.537 1.148 . . . . 0.0 109.296 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 76' ' ' LYS . . . . . 0.643 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.2 OUTLIER -46.76 -49.68 19.37 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.298 -179.994 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.65 -30.3 63.18 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 109.285 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 78' ' ' TYR . . . . . 0.45 ' N ' ' O ' ' A' ' 75' ' ' ILE . 0.4 OUTLIER -88.2 -23.33 23.6 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.475 1.109 . . . . 0.0 110.991 -179.989 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 79' ' ' LEU . . . . . 0.514 HD11 ' CG2' ' A' ' 75' ' ' ILE . 80.0 mt -84.02 -47.06 11.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.125 . . . . 0.0 109.281 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 80' ' ' ASP . . . . . 0.482 ' HA ' ' CG ' ' A' ' 83' ' ' LYS . 85.3 m-20 -53.26 -33.92 55.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.459 1.099 . . . . 0.0 109.295 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 81' ' ' GLN . . . . . 0.425 ' HG3' ' N ' ' A' ' 82' ' ' GLU . 12.7 pt20 -77.96 -38.44 45.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 110.305 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 82' ' ' GLU . . . . . 0.425 ' N ' ' HG3' ' A' ' 81' ' ' GLN . 2.1 mt-10 -70.97 -41.43 71.05 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.519 1.137 . . . . 0.0 110.267 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 83' ' ' LYS . . . . . 0.482 ' CG ' ' HA ' ' A' ' 80' ' ' ASP . 0.0 OUTLIER -70.22 -38.07 75.15 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.52 1.138 . . . . 0.0 109.293 -179.974 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 84' ' ' GLU . . . . . 0.43 ' C ' ' N ' ' A' ' 86' ' ' GLY . 19.3 mt-10 -63.39 -73.06 0.12 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 110.314 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 18.6 t70 42.35 29.13 0.13 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.459 1.099 . . . . 0.0 109.275 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 86' ' ' GLY . . . . . 0.43 ' N ' ' C ' ' A' ' 84' ' ' GLU . . . 40.11 45.51 3.11 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.526 1.141 . . . . 0.0 111.033 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 87' ' ' LYS . . . . . 0.435 ' O ' ' N ' ' A' ' 89' ' ' GLY . 19.0 pttt -134.57 -161.74 1.18 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 0.773 . . . . 0.0 109.275 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 28.1 t 66.02 -73.28 0.07 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 110.043 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 89' ' ' GLY . . . . . 0.435 ' N ' ' O ' ' A' ' 87' ' ' LYS . . . -68.79 -157.08 1.11 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.485 1.116 . . . . 0.0 111.058 179.926 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 131.61 14.5 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.508 1.794 . . . . 0.0 111.022 179.932 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 10.7 p -61.58 131.66 50.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.53 1.144 . . . . 0.0 109.981 -179.963 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 90.7 p -154.84 99.2 2.11 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 1.135 . . . . 0.0 109.989 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.037 0 O-C-N 124.508 1.13 . . . . 0.0 110.964 179.971 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.007 0 N-CA-C 110.97 -0.852 . . . . 0.0 110.97 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 46.5 m -134.75 170.32 16.02 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 0.782 . . . . 0.0 110.006 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 66.58 132.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.555 1.16 . . . . 0.0 109.994 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 128.18 63.15 0.12 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.482 1.114 . . . . 0.0 111.051 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -171.64 94.96 0.17 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.5 0.765 . . . . 0.0 110.008 -179.954 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -166.84 153.47 8.65 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.122 . . . . 0.0 109.981 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 136.67 143.76 4.69 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.508 1.13 . . . . 0.0 111.034 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 62.9 mt-30 -84.86 112.43 20.54 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.528 0.781 . . . . 0.0 110.31 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 6.0 t70 -130.41 134.79 47.4 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.27 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 3.4 t -86.85 -176.03 5.61 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.124 . . . . 0.0 110.002 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -74.13 -68.73 0.5 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.449 1.093 . . . . 0.0 109.306 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 12' ' ' SER . . . . . 0.502 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.7 OUTLIER -55.73 -23.58 30.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.103 . . . . 0.0 109.987 179.976 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.8 m -52.94 -56.2 17.7 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.499 1.124 . . . . 0.0 110.396 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.57 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -43.58 -40.83 4.22 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 0.0 109.258 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 15' ' ' ALA . . . . . 0.502 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -63.03 -48.89 76.81 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.505 1.128 . . . . 0.0 109.324 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.421 HG23 ' O ' ' A' ' 12' ' ' SER . 37.5 t -53.22 -39.66 35.47 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.444 1.09 . . . . 0.0 109.33 179.949 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.47 -60.32 2.29 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.519 1.137 . . . . 0.0 109.339 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.693 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -50.22 -35.69 12.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 -179.981 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.995 HD11 HD11 ' A' ' 45' ' ' LEU . 39.5 mt -70.53 -41.83 72.02 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.473 1.108 . . . . 0.0 109.304 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.25 -51.61 68.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 14.1 mmt180 -56.73 -50.9 70.83 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.503 1.127 . . . . 0.0 110.304 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.401 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -43.52 -60.39 1.77 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.56 1.163 . . . . 0.0 109.325 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 59.8 t -40.64 -56.16 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 109.267 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 30.0 mt-10 -48.51 -57.09 6.66 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 0.0 110.295 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.855 HD13 ' HB3' ' A' ' 33' ' ' GLN . 33.8 mt -52.68 -43.0 65.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 1.13 . . . . 0.0 109.289 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 26' ' ' ASP . . . . . 0.468 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.5 OUTLIER -58.77 -32.37 69.23 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.485 1.116 . . . . 0.0 109.29 -179.978 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -84.22 -23.88 30.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 0.0 109.288 -179.994 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 28' ' ' GLU . . . . . 0.415 ' O ' ' CB ' ' A' ' 29' ' ' SER . 3.2 mm-40 -84.79 -1.04 55.84 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.542 1.151 . . . . 0.0 110.267 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 29' ' ' SER . . . . . 0.415 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 2.2 p 78.63 1.14 2.56 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 1.109 . . . . 0.0 109.977 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 30' ' ' ARG . . . . . 0.468 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 4.1 mtt180 -83.48 59.96 5.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.557 1.16 . . . . 0.0 110.336 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 31' ' ' TYR . . . . . 0.45 ' HB3' HG23 ' A' ' 75' ' ' ILE . 26.0 m-85 -54.9 -44.7 74.39 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.567 1.167 . . . . 0.0 110.967 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 32' ' ' GLN . . . . . 0.455 ' HA ' HD13 ' A' ' 79' ' ' LEU . 0.0 OUTLIER -52.88 -20.28 3.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.543 1.152 . . . . 0.0 110.278 -179.979 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.855 ' HB3' HD13 ' A' ' 25' ' ' LEU . 1.4 mt-30 -102.57 -47.98 4.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 110.333 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 34' ' ' ALA . . . . . 0.598 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -55.66 -30.89 61.8 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.431 1.082 . . . . 0.0 109.334 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 35' ' ' LEU . . . . . 0.678 HD11 ' HG3' ' A' ' 76' ' ' LYS . 3.1 tm? -67.46 -57.3 6.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 0.0 109.293 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 36' ' ' VAL . . . . . 0.452 HG23 ' O ' ' A' ' 32' ' ' GLN . 27.3 t -50.35 -54.89 7.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 109.296 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 37' ' ' CYS . . . . . 0.401 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 99.5 m -53.26 -56.14 18.93 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.496 1.122 . . . . 0.0 108.312 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 38' ' ' TYR . . . . . 0.771 ' O ' HD12 ' A' ' 42' ' ' ILE . 1.5 m-85 -47.89 -45.65 30.71 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.108 . . . . 0.0 111.019 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 37.4 mm-40 -59.23 -48.19 82.54 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.563 1.164 . . . . 0.0 110.311 179.952 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 40' ' ' GLU . . . . . 0.693 ' HB2' HG21 ' A' ' 18' ' ' VAL . 1.4 mt-10 -53.91 -45.49 71.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.113 . . . . 0.0 110.338 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 41' ' ' GLY . . . . . 0.559 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -64.75 -47.22 85.71 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.517 1.136 . . . . 0.0 111.004 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 42' ' ' ILE . . . . . 0.771 HD12 ' O ' ' A' ' 38' ' ' TYR . 5.1 mt -59.44 -51.61 70.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.515 0.774 . . . . 0.0 109.239 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -55.32 -44.78 76.14 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 109.33 -179.945 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 44' ' ' MET . . . . . 0.894 ' O ' HG23 ' A' ' 48' ' ' VAL . 35.0 mtm -64.99 -48.09 75.2 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 0.0 110.994 179.966 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.995 HD11 HD11 ' A' ' 19' ' ' LEU . 6.0 mt -59.63 -50.9 72.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 0.0 109.275 -179.966 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 46' ' ' LEU . . . . . . . . . . . . . 6.7 mt -39.95 -57.46 1.61 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 109.335 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 2.9 mt-30 -58.44 -37.16 74.85 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.555 1.16 . . . . 0.0 110.312 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 48' ' ' VAL . . . . . 0.894 HG23 ' O ' ' A' ' 44' ' ' MET . 50.4 t -63.98 -50.69 76.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.096 . . . . 0.0 109.297 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.502 HD11 ' HG3' ' A' ' 62' ' ' ARG . 0.0 OUTLIER -53.6 -50.92 64.61 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.298 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 2.2 mmmt -41.48 -33.99 0.5 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.117 . . . . 0.0 109.289 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -125.42 68.61 0.51 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.461 1.101 . . . . 0.0 111.026 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 52' ' ' THR . . . . . 0.82 HG21 HD12 ' A' ' 61' ' ' LEU . 16.3 m -124.58 68.64 1.09 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 0.762 . . . . 0.0 110.419 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.02 -30.13 0.13 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.465 1.103 . . . . 0.0 109.326 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 54' ' ' GLU . . . . . 0.432 ' N ' ' C ' ' A' ' 52' ' ' THR . 0.5 OUTLIER -62.1 84.38 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.129 . . . . 0.0 110.307 179.988 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 55' ' ' SER . . . . . . . . . . . . . 45.7 p -39.33 -34.81 0.22 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.47 1.106 . . . . 0.0 109.959 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 56' ' ' SER . . . . . 0.421 ' O ' ' N ' ' A' ' 59' ' ' CYS . 15.8 m -71.85 -61.82 1.64 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 110.022 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 57' ' ' LYS . . . . . 0.404 ' HB2' ' CB ' ' A' ' 54' ' ' GLU . 8.1 mttt -39.89 -53.86 2.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.136 . . . . 0.0 109.313 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 58' ' ' ARG . . . . . 0.471 ' HG2' ' CD2' ' A' ' 49' ' ' LEU . 8.3 mtp-105 -40.5 -44.68 2.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 110.309 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.421 ' N ' ' O ' ' A' ' 56' ' ' SER . 0.5 OUTLIER -60.02 -56.23 24.18 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 0.0 108.308 179.969 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 60' ' ' VAL . . . . . 0.545 HG12 ' HE2' ' A' ' 64' ' ' LYS . 57.9 t -57.29 -57.37 10.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.115 . . . . 0.0 109.28 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 61' ' ' LEU . . . . . 0.82 HD12 HG21 ' A' ' 52' ' ' THR . 15.7 mt -43.2 -61.72 1.25 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.15 . . . . 0.0 109.329 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 62' ' ' ARG . . . . . 0.502 ' HG3' HD11 ' A' ' 49' ' ' LEU . 1.3 mtp-105 -47.55 -30.48 3.58 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.497 1.123 . . . . 0.0 110.295 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 63' ' ' THR . . . . . 0.44 ' N ' ' O ' ' A' ' 60' ' ' VAL . 0.9 OUTLIER -81.88 -30.6 31.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.114 . . . . 0.0 110.353 -179.932 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 64' ' ' LYS . . . . . 0.545 ' HE2' HG12 ' A' ' 60' ' ' VAL . 0.6 OUTLIER -78.73 -59.18 2.88 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.533 1.146 . . . . 0.0 109.286 180.0 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.4 mt -44.63 -64.99 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.476 1.11 . . . . 0.0 109.271 -179.97 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 94.3 p -52.59 -44.16 65.78 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 110.01 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -55.93 -36.52 67.08 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.437 1.086 . . . . 0.0 111.013 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 68' ' ' TYR . . . . . 0.816 ' CE2' HD13 ' A' ' 19' ' ' LEU . 34.7 m-85 -86.73 -10.93 52.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 0.779 . . . . 0.0 111.031 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 11.3 mtp -84.75 -49.83 8.13 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.509 1.131 . . . . 0.0 111.027 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -53.72 -52.22 60.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 109.291 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 5.0 tpt180 -58.5 -49.07 78.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.137 . . . . 0.0 110.271 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 72' ' ' ALA . . . . . 0.46 ' O ' ' CD2' ' A' ' 35' ' ' LEU . . . -58.36 -55.94 28.54 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 109.283 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 73' ' ' GLU . . . . . 0.403 ' O ' ' C ' ' A' ' 74' ' ' ASN . 1.9 mt-10 -46.14 -67.8 0.25 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 110.307 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 74' ' ' ASN . . . . . 0.403 ' C ' ' O ' ' A' ' 73' ' ' GLU . 0.3 OUTLIER -38.6 -48.75 1.48 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 109.29 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.601 HG21 ' HB2' ' A' ' 35' ' ' LEU . 31.9 mt -60.59 -57.9 9.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 0.0 109.308 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 76' ' ' LYS . . . . . 0.678 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.8 OUTLIER -47.74 -49.49 28.1 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.451 1.094 . . . . 0.0 109.308 179.989 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 77' ' ' LYS . . . . . 0.429 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -58.88 -28.44 66.14 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 109.305 179.962 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 78' ' ' TYR . . . . . 0.441 ' N ' ' O ' ' A' ' 75' ' ' ILE . 0.4 OUTLIER -88.38 -21.11 24.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 110.962 -179.944 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 79' ' ' LEU . . . . . 0.455 HD13 ' HA ' ' A' ' 32' ' ' GLN . 96.5 mt -85.61 -49.37 8.07 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.44 1.088 . . . . 0.0 109.276 -179.944 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 80' ' ' ASP . . . . . 0.479 ' HA ' ' CG ' ' A' ' 83' ' ' LYS . 5.0 m-20 -52.5 -32.53 40.66 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.496 1.122 . . . . 0.0 109.293 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 81' ' ' GLN . . . . . 0.433 ' HG3' ' N ' ' A' ' 82' ' ' GLU . 10.9 pt20 -79.65 -39.15 32.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.13 . . . . 0.0 110.257 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 82' ' ' GLU . . . . . 0.433 ' N ' ' HG3' ' A' ' 81' ' ' GLN . 3.2 mm-40 -70.39 -39.86 74.28 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.536 1.147 . . . . 0.0 110.333 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 83' ' ' LYS . . . . . 0.479 ' CG ' ' HA ' ' A' ' 80' ' ' ASP . 0.0 OUTLIER -71.13 -37.74 72.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 109.319 179.962 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 84' ' ' GLU . . . . . 0.436 ' CG ' ' HE3' ' A' ' 83' ' ' LYS . 1.3 mt-10 -62.46 -16.6 56.22 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 110.296 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 85' ' ' ASP . . . . . 0.404 ' O ' ' C ' ' A' ' 86' ' ' GLY . 87.7 m-20 -85.75 48.12 1.55 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.114 . . . . 0.0 109.257 -179.958 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 86' ' ' GLY . . . . . 0.404 ' C ' ' O ' ' A' ' 85' ' ' ASP . . . 37.47 39.52 0.54 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.562 1.164 . . . . 0.0 111.004 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 87' ' ' LYS . . . . . . . . . . . . . 8.5 mttt -121.98 -168.32 1.69 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 0.778 . . . . 0.0 109.314 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 51.8 p -43.56 133.89 4.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 0.0 110.038 179.942 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 177.38 115.96 0.46 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.552 1.158 . . . . 0.0 110.986 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 161.82 38.26 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.503 1.791 . . . . 0.0 111.042 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 65.27 140.57 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.115 . . . . 0.0 110.01 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 2.8 t -65.21 143.55 57.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.465 1.103 . . . . 0.0 109.966 -179.988 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.989 0 O-C-N 124.481 1.113 . . . . 0.0 110.982 179.992 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.021 0 N-CA-C 111.001 -0.839 . . . . 0.0 111.001 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 2.6 m -162.55 -58.35 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.472 0.748 . . . . 0.0 110.026 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 34.6 p -50.33 159.68 0.45 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.123 . . . . 0.0 109.99 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -64.43 -77.89 0.22 Allowed Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.481 1.113 . . . . 0.0 110.978 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 20.3 t 64.6 117.81 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.485 0.756 . . . . 0.0 110.009 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 67.09 132.54 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 110.032 -179.937 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 135.81 136.02 3.52 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.542 1.151 . . . . 0.0 110.968 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 1.5 pm0 -134.45 45.06 2.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 0.765 . . . . 0.0 110.338 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -60.59 -59.68 5.01 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.498 1.124 . . . . 0.0 109.338 -179.984 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -92.59 176.3 6.51 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.463 1.102 . . . . 0.0 109.969 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -68.65 -68.94 0.36 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.129 . . . . 0.0 109.33 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 12' ' ' SER . . . . . 0.6 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.1 OUTLIER -56.45 -31.62 64.15 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.436 1.085 . . . . 0.0 110.014 179.968 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.404 ' O ' ' C ' ' A' ' 14' ' ' ALA . 1.4 m -46.16 -60.46 2.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.561 1.163 . . . . 0.0 110.395 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.566 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -40.19 -38.2 0.73 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.541 1.15 . . . . 0.0 109.265 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 15' ' ' ALA . . . . . 0.6 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -67.36 -53.85 25.74 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.547 1.155 . . . . 0.0 109.31 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 25.6 t -48.82 -40.58 12.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.499 1.124 . . . . 0.0 109.285 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.83 -60.65 2.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.53 1.143 . . . . 0.0 109.297 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.594 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -49.59 -30.82 5.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.535 1.147 . . . . 0.0 109.313 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 1.004 HD11 HD11 ' A' ' 45' ' ' LEU . 81.8 mt -77.37 -39.84 45.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.109 . . . . 0.0 109.305 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.07 -44.63 95.26 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 109.321 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 14.1 mmt180 -64.01 -52.02 61.5 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 110.264 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.671 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -44.68 -55.65 5.08 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.498 1.124 . . . . 0.0 109.267 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 2.7 t -45.32 -50.49 2.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 109.304 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 0.447 ' O ' ' N ' ' A' ' 27' ' ' ALA . 72.7 mm-40 -55.1 -63.2 1.23 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.545 1.153 . . . . 0.0 110.325 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.624 HD13 ' HB3' ' A' ' 33' ' ' GLN . 43.2 mt -45.61 -44.39 13.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 109.296 -180.0 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 26' ' ' ASP . . . . . 0.565 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.4 OUTLIER -57.58 -38.37 74.73 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.501 1.125 . . . . 0.0 109.311 -179.998 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -75.32 -25.76 58.11 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 109.293 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 28' ' ' GLU . . . . . 0.404 ' O ' ' CB ' ' A' ' 29' ' ' SER . 2.5 mm-40 -84.4 0.38 49.67 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.457 1.098 . . . . 0.0 110.297 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 29' ' ' SER . . . . . 0.404 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 0.7 OUTLIER 77.9 4.66 2.89 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.126 . . . . 0.0 109.991 179.988 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 30' ' ' ARG . . . . . 0.473 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 0.8 OUTLIER -88.46 64.6 7.57 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 110.284 -179.987 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 31' ' ' TYR . . . . . 0.555 ' HB3' HG23 ' A' ' 75' ' ' ILE . 28.8 m-85 -60.97 -40.36 93.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.113 . . . . 0.0 110.982 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -54.66 -18.71 4.87 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.523 1.14 . . . . 0.0 110.303 -180.0 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.624 ' HB3' HD13 ' A' ' 25' ' ' LEU . 10.7 mt-30 -107.62 -38.67 5.83 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.447 1.092 . . . . 0.0 110.245 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 34' ' ' ALA . . . . . 0.59 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -68.65 -19.67 64.42 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.501 1.125 . . . . 0.0 109.344 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 35' ' ' LEU . . . . . 0.58 HD11 ' HG3' ' A' ' 76' ' ' LYS . 2.0 tm? -70.42 -65.57 0.71 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.107 . . . . 0.0 109.296 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 36' ' ' VAL . . . . . 0.485 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 1.9 m -48.99 -49.65 15.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.431 1.082 . . . . 0.0 109.303 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 37' ' ' CYS . . . . . 0.671 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 84.2 m -51.16 -59.03 4.63 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 108.317 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 38' ' ' TYR . . . . . 0.956 ' O ' HD12 ' A' ' 42' ' ' ILE . 1.9 m-85 -50.84 -35.57 33.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 110.998 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 2.5 mm-40 -74.56 -39.79 62.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.109 . . . . 0.0 110.341 179.94 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 40' ' ' GLU . . . . . 0.594 ' HB2' HG21 ' A' ' 18' ' ' VAL . 1.5 mm-40 -57.02 -41.17 78.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.556 1.16 . . . . 0.0 110.297 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 41' ' ' GLY . . . . . 0.552 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -72.37 -44.88 40.74 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.486 1.116 . . . . 0.0 110.963 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 42' ' ' ILE . . . . . 0.956 HD12 ' O ' ' A' ' 38' ' ' TYR . 4.2 mt -55.02 -55.07 18.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.5 0.764 . . . . 0.0 109.288 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -53.53 -38.42 63.77 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 109.322 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 44' ' ' MET . . . . . 0.75 ' O ' HG23 ' A' ' 48' ' ' VAL . 27.8 mtm -70.19 -47.93 59.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 0.0 111.02 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 1.004 HD11 HD11 ' A' ' 19' ' ' LEU . 5.1 mt -60.93 -49.67 76.53 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.127 . . . . 0.0 109.298 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 46' ' ' LEU . . . . . 0.467 ' HA ' HD23 ' A' ' 46' ' ' LEU . 6.9 mt -39.84 -56.59 1.74 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.448 1.092 . . . . 0.0 109.292 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 4.8 mt-30 -59.0 -37.78 77.66 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.12 . . . . 0.0 110.311 179.957 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 48' ' ' VAL . . . . . 0.75 HG23 ' O ' ' A' ' 44' ' ' MET . 94.4 t -63.59 -47.75 89.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.957 HD11 ' HG3' ' A' ' 62' ' ' ARG . 0.0 OUTLIER -58.12 -42.7 86.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.437 1.085 . . . . 0.0 109.302 -179.98 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -54.18 -28.78 42.77 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.463 1.102 . . . . 0.0 109.31 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -119.01 59.88 0.51 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.49 1.119 . . . . 0.0 110.951 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 52' ' ' THR . . . . . 0.5 ' OG1' ' CD1' ' A' ' 61' ' ' LEU . 17.3 m -116.22 -62.96 1.52 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 0.77 . . . . 0.0 110.419 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 78.07 -56.14 0.49 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 109.331 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -48.11 100.56 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 110.316 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 55' ' ' SER . . . . . . . . . . . . . 64.3 p -39.54 -48.04 1.98 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 0.0 110.048 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 5.2 m -59.92 -59.71 4.99 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.544 1.152 . . . . 0.0 109.998 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 9.8 mttt -46.58 -56.68 5.67 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 0.0 109.3 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 58' ' ' ARG . . . . . 0.475 ' HG2' ' CD2' ' A' ' 49' ' ' LEU . 33.8 mtt180 -45.64 -47.36 14.87 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.141 . . . . 0.0 110.318 179.957 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -54.78 -54.99 34.91 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.451 1.095 . . . . 0.0 108.264 -179.955 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 98.6 t -55.69 -53.75 33.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 109.307 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 61' ' ' LEU . . . . . 0.525 HD13 ' HA ' ' A' ' 49' ' ' LEU . 67.0 mt -52.36 -64.09 0.93 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 109.321 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 62' ' ' ARG . . . . . 0.957 ' HG3' HD11 ' A' ' 49' ' ' LEU . 12.4 mtp180 -48.62 -30.36 5.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.553 1.158 . . . . 0.0 110.307 -179.965 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -76.46 -29.69 57.03 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.134 . . . . 0.0 110.441 179.934 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 64' ' ' LYS . . . . . 0.598 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 4.9 mtmt -81.07 -54.42 5.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.127 . . . . 0.0 109.323 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 5.0 mt -46.99 -64.16 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 109.324 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -50.92 -50.86 56.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 0.0 110.027 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -52.94 -28.71 32.98 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.543 1.152 . . . . 0.0 110.984 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 68' ' ' TYR . . . . . 0.721 ' O ' HD11 ' A' ' 42' ' ' ILE . 31.2 m-85 -96.44 -13.87 22.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 0.771 . . . . 0.0 110.996 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -82.07 -43.62 17.63 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 110.988 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 30.0 t70 -61.44 -43.74 98.34 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.481 1.113 . . . . 0.0 109.31 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 11.7 tpt180 -62.57 -47.07 85.47 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.521 1.138 . . . . 0.0 110.338 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -61.94 -53.2 59.01 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.523 1.139 . . . . 0.0 109.27 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 73' ' ' GLU . . . . . 0.403 ' O ' ' C ' ' A' ' 74' ' ' ASN . 8.7 mt-10 -49.38 -65.33 0.58 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.524 1.14 . . . . 0.0 110.322 -179.959 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 74' ' ' ASN . . . . . 0.403 ' C ' ' O ' ' A' ' 73' ' ' GLU . 0.4 OUTLIER -39.76 -51.85 2.34 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.522 1.138 . . . . 0.0 109.268 -179.989 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.565 HD11 ' OD1' ' A' ' 26' ' ' ASP . 75.3 mt -58.85 -55.17 24.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.531 1.144 . . . . 0.0 109.308 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 76' ' ' LYS . . . . . 0.58 ' HG3' HD11 ' A' ' 35' ' ' LEU . 11.7 mtpt -47.4 -52.41 16.87 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.547 1.155 . . . . 0.0 109.296 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 77' ' ' LYS . . . . . 0.473 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -56.43 -32.72 65.15 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.456 1.098 . . . . 0.0 109.316 179.989 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 78' ' ' TYR . . . . . . . . . . . . . 1.0 OUTLIER -83.97 -23.07 31.21 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.466 1.104 . . . . 0.0 110.97 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 79' ' ' LEU . . . . . 0.548 HD12 ' HG ' ' A' ' 35' ' ' LEU . 60.0 mt -78.78 -42.77 27.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.506 1.129 . . . . 0.0 109.307 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 4.3 t0 -56.03 -43.55 77.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 109.292 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 81' ' ' GLN . . . . . 0.416 ' HG3' ' N ' ' A' ' 82' ' ' GLU . 14.4 pt20 -68.78 -41.07 79.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.104 . . . . 0.0 110.302 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 82' ' ' GLU . . . . . 0.416 ' N ' ' HG3' ' A' ' 81' ' ' GLN . 2.3 mm-40 -70.13 -26.6 64.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 0.0 110.284 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 83' ' ' LYS . . . . . 0.419 ' N ' ' O ' ' A' ' 79' ' ' LEU . 0.1 OUTLIER -84.64 -51.24 6.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.446 1.091 . . . . 0.0 109.285 -179.998 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 84' ' ' GLU . . . . . 0.422 ' C ' ' N ' ' A' ' 86' ' ' GLY . 20.5 mt-10 -55.23 -53.49 55.42 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.12 . . . . 0.0 110.317 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 81.0 m-20 -44.84 -26.86 0.45 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 109.325 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 86' ' ' GLY . . . . . 0.447 ' O ' ' N ' ' A' ' 88' ' ' SER . . . -39.59 -41.31 1.67 Allowed Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.544 1.152 . . . . 0.0 110.957 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 87' ' ' LYS . . . . . 0.4 ' C ' ' O ' ' A' ' 86' ' ' GLY . 5.8 mttt 39.95 -98.41 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.53 0.782 . . . . 0.0 109.309 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 88' ' ' SER . . . . . 0.447 ' N ' ' O ' ' A' ' 86' ' ' GLY . 0.6 OUTLIER -62.56 115.38 4.22 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 110.016 179.998 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 134.73 -171.34 22.39 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.531 1.144 . . . . 0.0 110.996 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 173.11 15.08 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.538 1.809 . . . . 0.0 110.985 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 16.9 p -166.34 -58.36 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.44 1.087 . . . . 0.0 109.976 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -50.66 -58.19 6.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.534 1.146 . . . . 0.0 110.021 -179.984 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.991 0 O-C-N 124.484 1.115 . . . . 0.0 111.001 179.99 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.014 0 N-CA-C 110.954 -0.858 . . . . 0.0 110.954 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.4 t -68.31 -55.25 12.74 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 0.758 . . . . 0.0 109.995 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 3.7 m 63.42 160.52 0.09 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.474 1.109 . . . . 0.0 109.996 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -100.68 -173.49 29.41 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.491 1.12 . . . . 0.0 111.001 179.966 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 4.5 t -53.55 125.73 19.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.511 0.771 . . . . 0.0 109.991 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 177.6 166.34 0.65 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.562 1.164 . . . . 0.0 110.01 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -83.87 69.87 3.27 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.456 1.097 . . . . 0.0 111.029 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.408 ' O ' ' C ' ' A' ' 9' ' ' ASP . 6.5 mt-30 -48.98 -23.14 1.02 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 0.764 . . . . 0.0 110.317 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 9' ' ' ASP . . . . . 0.408 ' C ' ' O ' ' A' ' 8' ' ' GLN . 91.2 m-20 39.8 50.27 2.28 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 109.304 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 10' ' ' SER . . . . . 0.436 ' O ' ' N ' ' A' ' 12' ' ' SER . 0.2 OUTLIER -115.44 178.12 4.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 110.001 -179.992 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 64.5 -78.01 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.536 1.147 . . . . 0.0 109.314 179.974 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 12' ' ' SER . . . . . 0.571 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.1 OUTLIER -46.54 -33.19 3.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.493 1.12 . . . . 0.0 110.009 179.971 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.407 ' O ' ' C ' ' A' ' 14' ' ' ALA . 1.9 m -45.15 -59.43 2.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.112 . . . . 0.0 110.377 -179.955 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.648 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -40.06 -39.81 0.95 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.148 . . . . 0.0 109.285 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 15' ' ' ALA . . . . . 0.571 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -66.14 -56.12 13.01 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 109.281 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 23.8 t -46.14 -41.07 4.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 0.0 109.296 -179.952 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.12 -60.31 2.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 109.292 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.646 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -49.02 -29.97 3.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.124 . . . . 0.0 109.296 179.984 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 1.005 HD11 HD11 ' A' ' 45' ' ' LEU . 78.8 mt -76.59 -43.33 39.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.308 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -58.21 -49.33 77.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.109 . . . . 0.0 109.297 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.25 -52.71 64.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 110.3 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.625 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -44.01 -55.11 4.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.298 -179.958 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 2.6 t -46.16 -51.29 3.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.5 1.125 . . . . 0.0 109.257 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 0.447 ' O ' ' N ' ' A' ' 27' ' ' ALA . 8.5 mm-40 -53.56 -62.47 1.63 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.497 1.123 . . . . 0.0 110.244 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.706 HD13 ' HB3' ' A' ' 33' ' ' GLN . 47.4 mt -46.72 -44.81 19.12 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 109.302 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 26' ' ' ASP . . . . . 0.854 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.6 OUTLIER -57.32 -35.26 69.64 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.544 1.152 . . . . 0.0 109.298 -179.995 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -81.54 -23.4 37.25 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.12 . . . . 0.0 109.313 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 28' ' ' GLU . . . . . 0.416 ' O ' ' CB ' ' A' ' 29' ' ' SER . 3.2 mm-40 -85.36 0.01 53.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.445 1.091 . . . . 0.0 110.306 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 29' ' ' SER . . . . . 0.416 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 0.7 OUTLIER 78.84 0.06 2.44 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.104 . . . . 0.0 110.024 -179.956 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 30' ' ' ARG . . . . . 0.469 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 2.2 mtt85 -85.45 62.35 7.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 0.0 110.307 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 31' ' ' TYR . . . . . 0.562 ' HB3' HG23 ' A' ' 75' ' ' ILE . 30.4 m-85 -59.41 -39.65 84.13 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.513 1.133 . . . . 0.0 111.024 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 32' ' ' GLN . . . . . 0.405 ' HA ' HD13 ' A' ' 79' ' ' LEU . 0.0 OUTLIER -56.63 -18.19 11.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 110.284 -179.982 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.706 ' HB3' HD13 ' A' ' 25' ' ' LEU . 7.3 mt-30 -105.64 -35.58 7.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 110.323 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 34' ' ' ALA . . . . . 0.602 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -70.79 -20.65 62.57 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.478 1.111 . . . . 0.0 109.327 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 35' ' ' LEU . . . . . 0.688 HD11 ' HG3' ' A' ' 76' ' ' LYS . 2.3 tm? -67.93 -65.73 0.66 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 109.313 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 36' ' ' VAL . . . . . 0.483 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 2.0 m -48.71 -49.85 13.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.429 1.081 . . . . 0.0 109.292 179.941 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 37' ' ' CYS . . . . . 0.625 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 81.6 m -51.54 -62.1 1.83 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.48 1.113 . . . . 0.0 108.334 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 38' ' ' TYR . . . . . 0.917 ' O ' HD12 ' A' ' 42' ' ' ILE . 3.1 m-85 -48.26 -38.78 19.52 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.462 1.101 . . . . 0.0 111.004 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.536 ' HG3' HD13 ' A' ' 35' ' ' LEU . 3.8 mm-40 -71.69 -41.43 68.66 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 1.129 . . . . 0.0 110.259 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 40' ' ' GLU . . . . . 0.646 ' HB2' HG21 ' A' ' 18' ' ' VAL . 0.9 OUTLIER -56.43 -39.68 73.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 0.0 110.36 -179.997 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 41' ' ' GLY . . . . . 0.593 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -73.6 -49.66 13.88 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.473 1.108 . . . . 0.0 110.99 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 42' ' ' ILE . . . . . 0.917 HD12 ' O ' ' A' ' 38' ' ' TYR . 5.5 mt -51.42 -56.21 6.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.465 0.744 . . . . 0.0 109.294 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 2.2 t70 -51.34 -41.09 60.34 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 0.0 109.329 -179.963 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 44' ' ' MET . . . . . 0.708 ' O ' HG23 ' A' ' 48' ' ' VAL . 25.8 mtm -67.09 -48.44 68.19 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.529 1.143 . . . . 0.0 110.982 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 1.005 HD11 HD11 ' A' ' 19' ' ' LEU . 4.7 mt -59.61 -50.04 75.43 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 109.318 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 46' ' ' LEU . . . . . 0.469 ' HA ' HD23 ' A' ' 46' ' ' LEU . 6.6 mt -39.58 -55.89 1.76 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 109.298 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 5.1 mt-30 -59.56 -39.15 83.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 110.276 -179.943 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 48' ' ' VAL . . . . . 0.708 HG23 ' O ' ' A' ' 44' ' ' MET . 85.8 t -61.26 -43.13 95.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.479 1.112 . . . . 0.0 109.287 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.7 HD11 ' HG3' ' A' ' 62' ' ' ARG . 0.0 OUTLIER -61.36 -43.79 98.28 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.565 1.166 . . . . 0.0 109.353 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -47.54 -38.99 15.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.451 1.094 . . . . 0.0 109.309 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -110.73 55.21 0.51 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.48 1.112 . . . . 0.0 110.977 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 52' ' ' THR . . . . . 0.792 HG21 HD12 ' A' ' 61' ' ' LEU . 8.7 m -130.7 72.13 1.49 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.519 0.776 . . . . 0.0 110.372 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 16.0 mttm -73.74 -7.74 53.27 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.527 1.142 . . . . 0.0 109.324 179.958 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 54' ' ' GLU . . . . . 0.426 ' CB ' ' HG3' ' A' ' 57' ' ' LYS . 0.3 OUTLIER -49.53 -22.62 1.3 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.128 . . . . 0.0 110.292 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 55' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER 75.77 -63.25 0.41 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.123 . . . . 0.0 110.004 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 62.2 p -62.96 -42.81 99.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.539 1.149 . . . . 0.0 110.017 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 57' ' ' LYS . . . . . 0.443 ' HB2' HG23 ' A' ' 52' ' ' THR . 0.0 OUTLIER -57.36 -40.34 77.89 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.486 1.116 . . . . 0.0 109.315 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 58' ' ' ARG . . . . . 0.55 ' HG3' HG22 ' A' ' 52' ' ' THR . 14.8 mtp-105 -54.13 -42.57 69.66 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.503 1.127 . . . . 0.0 110.282 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER -61.19 -54.61 42.19 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 0.0 108.309 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 89.0 t -57.31 -55.73 19.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.34 179.963 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 61' ' ' LEU . . . . . 0.792 HD12 HG21 ' A' ' 52' ' ' THR . 14.5 mt -49.3 -61.96 1.8 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 109.329 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 62' ' ' ARG . . . . . 0.7 ' HG3' HD11 ' A' ' 49' ' ' LEU . 6.3 mtp180 -49.13 -27.9 3.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 110.312 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -81.38 -28.21 34.49 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.501 1.126 . . . . 0.0 110.411 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 64' ' ' LYS . . . . . 0.592 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 2.4 mttt -83.6 -55.1 4.47 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 109.284 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 5.2 mt -47.72 -63.4 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.448 1.093 . . . . 0.0 109.294 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 82.6 p -53.21 -50.68 64.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 110.013 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -52.16 -27.62 23.8 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.532 1.145 . . . . 0.0 110.979 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 68' ' ' TYR . . . . . 0.76 ' CE2' HD13 ' A' ' 19' ' ' LEU . 28.4 m-85 -95.19 -16.34 22.6 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.503 0.767 . . . . 0.0 110.979 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 17.5 mtp -79.22 -40.28 31.09 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.424 1.078 . . . . 0.0 110.988 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 47.2 t0 -60.57 -51.65 68.51 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 0.0 109.263 -179.952 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 71' ' ' ARG . . . . . 0.431 ' NE ' ' OD2' ' A' ' 26' ' ' ASP . 2.7 tpt180 -56.56 -47.52 79.31 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 110.31 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -57.18 -55.05 39.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 109.343 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 73' ' ' GLU . . . . . . . . . . . . . 7.4 mt-10 -48.25 -66.15 0.45 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 110.28 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 1.8 m-20 -39.52 -48.61 2.04 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.522 1.139 . . . . 0.0 109.3 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.854 HD11 ' OD1' ' A' ' 26' ' ' ASP . 48.9 mt -60.27 -64.63 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 0.0 109.304 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 76' ' ' LYS . . . . . 0.688 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.1 OUTLIER -43.44 -53.05 5.68 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 109.297 179.973 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 77' ' ' LYS . . . . . 0.534 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -54.64 -36.95 65.07 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 109.265 -179.984 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 78' ' ' TYR . . . . . 0.562 ' CE1' ' HG3' ' A' ' 82' ' ' GLU . 0.6 OUTLIER -80.26 -22.32 41.82 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.512 1.133 . . . . 0.0 111.004 -179.991 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 79' ' ' LEU . . . . . 0.467 ' N ' ' O ' ' A' ' 75' ' ' ILE . 94.5 mt -84.99 -35.47 21.96 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.144 . . . . 0.0 109.272 -179.956 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 20.9 m-20 -66.05 -24.48 66.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 109.334 179.957 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 13.7 pt20 -92.73 -37.56 12.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 110.299 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 82' ' ' GLU . . . . . 0.562 ' HG3' ' CE1' ' A' ' 78' ' ' TYR . 4.5 mm-40 -73.45 -25.86 60.68 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 110.274 -179.956 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 83' ' ' LYS . . . . . 0.459 ' HG3' ' N ' ' A' ' 84' ' ' GLU . 5.7 ptpt -64.93 -31.48 72.73 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 109.323 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 84' ' ' GLU . . . . . 0.459 ' N ' ' HG3' ' A' ' 83' ' ' LYS . 0.1 OUTLIER -102.92 -85.23 0.45 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.129 . . . . 0.0 110.302 -179.995 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 3.9 t70 53.62 21.38 2.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.115 . . . . 0.0 109.319 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 56.68 29.31 57.92 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.52 1.137 . . . . 0.0 111.008 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 87' ' ' LYS . . . . . . . . . . . . . 7.5 mtpt -48.85 -56.59 8.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.461 0.742 . . . . 0.0 109.286 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 58.0 m 52.66 101.27 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.461 1.101 . . . . 0.0 109.999 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . -82.47 -172.86 48.54 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.52 1.137 . . . . 0.0 110.997 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 55.77 4.07 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.515 1.797 . . . . 0.0 110.972 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 89.0 p 42.59 81.7 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.464 1.103 . . . . 0.0 110.037 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 10.0 m -70.35 122.18 19.09 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.544 1.152 . . . . 0.0 110.021 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.03 0 O-C-N 124.512 1.132 . . . . 0.0 111.024 -179.989 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.976 0 N-CA-C 110.995 -0.842 . . . . 0.0 110.995 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 25.2 p -107.79 127.76 53.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.491 0.759 . . . . 0.0 110.039 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -126.57 -58.77 1.32 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.115 . . . . 0.0 109.985 -179.95 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -161.68 109.11 0.38 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.496 1.122 . . . . 0.0 110.953 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.2 m -133.72 88.42 2.48 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.494 0.761 . . . . 0.0 110.014 179.944 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -105.5 170.36 7.93 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.523 1.139 . . . . 0.0 109.979 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -110.59 145.28 17.3 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.49 1.118 . . . . 0.0 110.968 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 30.3 mm-40 39.67 78.95 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 0.775 . . . . 0.0 110.329 179.969 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 2.3 p-10 -173.56 162.69 4.23 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.119 . . . . 0.0 109.314 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 10' ' ' SER . . . . . 0.495 ' OG ' ' HB2' ' A' ' 14' ' ' ALA . 4.7 p 65.13 154.67 0.07 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.129 . . . . 0.0 110.021 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -128.4 -86.53 0.56 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.102 . . . . 0.0 109.327 179.957 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 12' ' ' SER . . . . . 0.569 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.1 OUTLIER -69.43 -32.18 70.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.117 . . . . 0.0 109.985 -179.995 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 3.2 m -53.22 -58.68 6.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 110.369 -179.946 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.668 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -45.08 -34.1 2.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.485 1.116 . . . . 0.0 109.303 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 15' ' ' ALA . . . . . 0.569 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -70.41 -48.36 56.47 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.11 . . . . 0.0 109.309 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.516 HG23 ' O ' ' A' ' 12' ' ' SER . 37.8 t -53.01 -40.04 35.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.448 1.092 . . . . 0.0 109.321 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.73 -60.42 2.24 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 109.299 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.668 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -49.96 -34.89 10.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.137 . . . . 0.0 109.278 -179.993 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 1.071 HD11 HD11 ' A' ' 45' ' ' LEU . 44.0 mt -71.88 -41.12 68.39 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.252 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.79 -47.07 86.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.53 1.143 . . . . 0.0 109.292 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 12.7 mmt180 -61.99 -48.96 78.01 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 110.297 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -45.04 -59.58 2.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.124 . . . . 0.0 109.311 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 63.2 t -41.78 -55.82 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.3 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 31.6 mt-10 -48.77 -57.98 5.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.142 . . . . 0.0 110.284 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.864 HD13 ' HB3' ' A' ' 33' ' ' GLN . 36.9 mt -51.13 -43.05 61.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 109.339 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 26' ' ' ASP . . . . . 0.403 ' N ' ' HB2' ' A' ' 34' ' ' ALA . 1.3 t0 -59.07 -33.13 70.45 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.108 . . . . 0.0 109.287 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -85.64 -21.69 28.29 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.559 1.162 . . . . 0.0 109.297 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 28' ' ' GLU . . . . . 0.4 ' O ' ' CB ' ' A' ' 29' ' ' SER . 3.7 mm-40 -86.22 0.32 54.01 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.534 1.146 . . . . 0.0 110.28 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 29' ' ' SER . . . . . 0.4 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 0.8 OUTLIER 77.95 -0.65 2.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 109.974 179.975 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 30' ' ' ARG . . . . . 0.467 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 0.7 OUTLIER -83.16 58.34 4.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.442 1.088 . . . . 0.0 110.293 179.972 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 31' ' ' TYR . . . . . . . . . . . . . 28.6 m-85 -54.62 -43.8 72.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 110.978 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 32' ' ' GLN . . . . . 0.467 ' HG2' HD22 ' A' ' 79' ' ' LEU . 0.0 OUTLIER -53.64 -19.88 4.56 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.119 . . . . 0.0 110.309 -179.969 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.864 ' HB3' HD13 ' A' ' 25' ' ' LEU . 1.6 mt-30 -102.35 -47.94 4.33 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 110.297 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 34' ' ' ALA . . . . . 0.605 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -54.67 -31.26 57.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 0.0 109.297 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 35' ' ' LEU . . . . . 0.635 ' HB2' HG21 ' A' ' 75' ' ' ILE . 3.1 tm? -67.13 -55.3 14.77 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.459 1.099 . . . . 0.0 109.268 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 36' ' ' VAL . . . . . 0.412 HG23 ' O ' ' A' ' 32' ' ' GLN . 31.2 t -53.02 -53.64 20.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 109.284 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 99.8 m -54.44 -52.88 60.42 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.571 1.169 . . . . 0.0 108.268 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 38' ' ' TYR . . . . . 0.824 ' O ' HD12 ' A' ' 42' ' ' ILE . 1.6 m-85 -50.9 -43.61 59.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 110.988 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 48.8 mm-40 -60.65 -49.38 77.76 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 110.298 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 40' ' ' GLU . . . . . 0.668 ' HB2' HG21 ' A' ' 18' ' ' VAL . 0.9 OUTLIER -53.24 -48.8 67.91 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.457 1.098 . . . . 0.0 110.332 -179.977 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 41' ' ' GLY . . . . . 0.584 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -60.84 -46.31 94.77 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.549 1.155 . . . . 0.0 110.958 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 42' ' ' ILE . . . . . 0.824 HD12 ' O ' ' A' ' 38' ' ' TYR . 5.6 mt -60.6 -55.78 22.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.545 0.791 . . . . 0.0 109.313 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 1.8 t70 -50.98 -43.98 60.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 109.327 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 44' ' ' MET . . . . . 0.771 ' O ' HG23 ' A' ' 48' ' ' VAL . 28.4 mtm -64.85 -46.89 79.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.471 1.107 . . . . 0.0 110.986 179.946 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 1.071 HD11 HD11 ' A' ' 19' ' ' LEU . 5.7 mt -61.17 -49.21 78.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 0.0 109.278 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 46' ' ' LEU . . . . . 0.473 ' HA ' HD23 ' A' ' 46' ' ' LEU . 7.1 mt -40.33 -57.01 1.85 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.109 . . . . 0.0 109.277 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 3.6 mt-30 -58.39 -36.66 73.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 110.284 -179.945 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 48' ' ' VAL . . . . . 0.771 HG23 ' O ' ' A' ' 44' ' ' MET . 66.8 t -65.95 -51.1 64.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 0.0 109.275 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.491 ' HA ' HD13 ' A' ' 61' ' ' LEU . 1.1 tm? -58.5 -52.34 66.05 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.474 1.109 . . . . 0.0 109.338 179.964 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -39.63 -37.63 0.52 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 109.282 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -114.38 68.5 0.25 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.51 1.131 . . . . 0.0 111.026 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 52' ' ' THR . . . . . 0.835 HG21 HD12 ' A' ' 61' ' ' LEU . 11.5 m -137.65 76.36 1.58 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.547 0.792 . . . . 0.0 110.353 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -47.33 -31.45 3.92 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 109.322 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 54' ' ' GLU . . . . . 0.443 ' CB ' ' HB2' ' A' ' 57' ' ' LYS . 12.4 mp0 -60.24 102.77 0.19 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 110.303 -179.964 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 55' ' ' SER . . . . . . . . . . . . . 67.5 p -59.09 -34.0 71.48 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.538 1.149 . . . . 0.0 110.025 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 11.9 m -70.34 -40.92 73.83 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.487 1.117 . . . . 0.0 110.046 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 57' ' ' LYS . . . . . 0.453 ' O ' ' N ' ' A' ' 60' ' ' VAL . 0.0 OUTLIER -60.96 -56.09 25.27 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 109.286 179.984 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 58' ' ' ARG . . . . . 0.47 ' HA ' ' CD2' ' A' ' 49' ' ' LEU . 6.2 mtp85 -41.37 -45.41 3.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.533 1.146 . . . . 0.0 110.254 -179.939 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -55.09 -47.8 74.44 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.47 1.106 . . . . 0.0 108.327 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 60' ' ' VAL . . . . . 0.453 ' N ' ' O ' ' A' ' 57' ' ' LYS . 73.0 t -70.02 -53.9 21.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.457 1.098 . . . . 0.0 109.311 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 61' ' ' LEU . . . . . 0.835 HD12 HG21 ' A' ' 52' ' ' THR . 25.3 mt -49.87 -65.64 0.53 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.118 . . . . 0.0 109.288 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 8.4 mtt180 -48.33 -31.01 5.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.111 . . . . 0.0 110.264 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 63' ' ' THR . . . . . 0.41 ' HB ' ' O ' ' A' ' 60' ' ' VAL . 1.0 OUTLIER -74.44 -30.7 62.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 0.0 110.405 -179.972 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 64' ' ' LYS . . . . . 0.58 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 0.8 OUTLIER -78.8 -54.67 5.84 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.117 . . . . 0.0 109.302 -179.989 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 65' ' ' ILE . . . . . 0.592 HG23 HG23 ' A' ' 42' ' ' ILE . 5.1 mt -48.67 -66.72 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.456 1.097 . . . . 0.0 109.291 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 57.0 p -47.82 -47.58 31.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 110.002 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -54.72 -37.37 61.33 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.497 1.123 . . . . 0.0 111.003 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 68' ' ' TYR . . . . . 0.813 ' O ' HD11 ' A' ' 42' ' ' ILE . 39.1 m-85 -85.9 -8.22 58.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.553 0.796 . . . . 0.0 110.985 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 11.8 mtp -88.46 -55.93 3.52 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.481 1.113 . . . . 0.0 111.055 -180.0 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 21.3 t0 -47.12 -52.29 15.76 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.274 179.951 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 17.2 tpt180 -57.94 -47.56 82.54 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.107 . . . . 0.0 110.282 -179.959 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 72' ' ' ALA . . . . . 0.533 ' O ' HD23 ' A' ' 35' ' ' LEU . . . -59.18 -56.67 19.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.541 1.151 . . . . 0.0 109.312 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 73' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -46.38 -63.04 1.1 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.547 1.155 . . . . 0.0 110.29 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 1.3 m-20 -39.86 -44.47 1.65 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 0.0 109.334 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.635 HG21 ' HB2' ' A' ' 35' ' ' LEU . 55.4 mt -67.85 -63.68 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 0.0 109.263 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 76' ' ' LYS . . . . . 0.587 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.2 OUTLIER -39.92 -51.41 2.48 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.45 1.094 . . . . 0.0 109.285 -179.96 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 77' ' ' LYS . . . . . 0.504 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -52.85 -46.15 67.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.124 . . . . 0.0 109.279 -179.985 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 78' ' ' TYR . . . . . 0.466 ' N ' ' O ' ' A' ' 75' ' ' ILE . 0.3 OUTLIER -69.01 -38.61 79.32 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.452 1.095 . . . . 0.0 111.0 -179.998 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 79' ' ' LEU . . . . . 0.596 HD11 ' CG2' ' A' ' 75' ' ' ILE . 56.0 mt -65.12 -12.08 47.04 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.446 1.091 . . . . 0.0 109.31 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -85.4 -36.32 20.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 109.32 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 14.6 mt-30 -78.99 -33.8 44.73 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 110.282 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 82' ' ' GLU . . . . . 0.579 ' OE1' HD23 ' A' ' 79' ' ' LEU . 12.0 pt-20 -66.28 -45.93 78.76 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.522 1.139 . . . . 0.0 110.269 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 83' ' ' LYS . . . . . 0.476 ' N ' ' CG ' ' A' ' 82' ' ' GLU . 17.9 mttt -48.11 -49.09 33.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.128 . . . . 0.0 109.3 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 20.2 mt-10 -56.09 -42.23 76.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.136 . . . . 0.0 110.287 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 85' ' ' ASP . . . . . 0.429 ' O ' ' N ' ' A' ' 87' ' ' LYS . 42.8 m-20 -68.67 -9.53 50.7 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.298 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 86' ' ' GLY . . . . . 0.403 ' O ' ' C ' ' A' ' 87' ' ' LYS . . . -37.15 -31.99 0.07 OUTLIER Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.475 1.109 . . . . 0.0 111.002 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 87' ' ' LYS . . . . . 0.429 ' N ' ' O ' ' A' ' 85' ' ' ASP . 0.0 OUTLIER 39.97 49.86 2.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.449 0.735 . . . . 0.0 109.311 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 4.3 t 73.55 151.47 0.12 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 0.0 109.996 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 163.88 155.42 8.25 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.491 1.119 . . . . 0.0 110.998 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 132.32 15.33 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.453 1.765 . . . . 0.0 110.99 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -99.03 160.5 14.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.986 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 52.38 90.01 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.531 1.144 . . . . 0.0 110.052 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.017 0 O-C-N 124.514 1.134 . . . . 0.0 110.958 -179.959 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.008 0 N-CA-C 110.989 -0.845 . . . . 0.0 110.989 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 19.0 m -126.57 -55.78 1.41 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 0.782 . . . . 0.0 110.02 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 33.7 t 53.83 94.42 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 110.002 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -113.16 -103.94 2.63 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.474 1.109 . . . . 0.0 111.041 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 33.4 t 62.95 151.58 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.545 0.791 . . . . 0.0 110.004 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 4.1 m -103.46 129.3 50.58 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 0.0 110.04 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 144.17 90.35 0.11 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.47 1.106 . . . . 0.0 111.017 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 57.5 mt-30 -52.33 108.79 0.32 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 0.769 . . . . 0.0 110.281 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 7.0 m-20 -150.95 48.51 0.85 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.55 1.156 . . . . 0.0 109.266 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -43.63 117.65 1.2 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.132 . . . . 0.0 109.983 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 30.9 m-20 -112.6 -84.5 0.58 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.495 1.122 . . . . 0.0 109.329 179.943 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 12' ' ' SER . . . . . 0.543 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.7 OUTLIER -40.2 -33.4 0.23 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.406 1.066 . . . . 0.0 109.988 -179.97 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.435 ' O ' ' N ' ' A' ' 16' ' ' VAL . 4.4 m -43.86 -56.64 3.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.559 1.162 . . . . 0.0 110.407 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.629 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -41.64 -40.8 2.03 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.512 1.133 . . . . 0.0 109.28 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 15' ' ' ALA . . . . . 0.543 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -64.66 -48.4 74.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 109.32 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.435 ' N ' ' O ' ' A' ' 13' ' ' THR . 38.5 t -54.26 -39.75 44.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 109.309 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -74.16 -59.37 2.76 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.557 1.16 . . . . 0.0 109.304 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.64 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -49.65 -36.57 10.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.278 -179.998 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.986 HD11 HD11 ' A' ' 45' ' ' LEU . 39.2 mt -70.32 -43.81 69.55 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.129 . . . . 0.0 109.302 -179.961 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -58.61 -50.82 72.44 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 109.357 179.939 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 14.5 mmt180 -57.85 -52.09 66.93 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 1.158 . . . . 0.0 110.286 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.638 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -44.52 -59.54 2.4 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.424 1.077 . . . . 0.0 109.286 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 2.9 t -41.82 -53.66 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 109.295 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 74.9 mm-40 -52.11 -59.29 4.54 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.471 1.107 . . . . 0.0 110.306 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.636 HD13 ' HB3' ' A' ' 33' ' ' GLN . 45.7 mt -50.08 -40.87 46.8 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.453 1.096 . . . . 0.0 109.295 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 26' ' ' ASP . . . . . 0.557 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.6 OUTLIER -61.43 -37.85 85.01 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 109.333 179.986 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -77.96 -25.22 48.05 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.492 1.12 . . . . 0.0 109.287 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 28' ' ' GLU . . . . . 0.41 ' O ' ' CB ' ' A' ' 29' ' ' SER . 2.7 mm-40 -84.79 0.89 49.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.132 . . . . 0.0 110.307 179.964 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 29' ' ' SER . . . . . 0.41 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 3.5 p 78.37 0.6 2.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.125 . . . . 0.0 109.953 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 30' ' ' ARG . . . . . 0.471 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 1.3 mtt85 -84.79 68.61 10.51 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.54 1.15 . . . . 0.0 110.248 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 31' ' ' TYR . . . . . 0.584 ' HB3' HG23 ' A' ' 75' ' ' ILE . 28.6 m-85 -65.73 -37.87 87.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 110.995 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -56.82 -20.53 23.13 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.12 . . . . 0.0 110.294 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.636 ' HB3' HD13 ' A' ' 25' ' ' LEU . 10.0 mt-30 -104.97 -36.35 7.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.485 1.116 . . . . 0.0 110.332 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 34' ' ' ALA . . . . . 0.605 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -69.27 -22.51 63.81 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 109.305 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 35' ' ' LEU . . . . . 0.642 HD11 ' HG3' ' A' ' 76' ' ' LYS . 2.6 tm? -67.06 -64.68 0.8 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 1.112 . . . . 0.0 109.304 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 36' ' ' VAL . . . . . 0.484 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 1.8 m -51.34 -49.65 30.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 0.0 109.275 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 37' ' ' CYS . . . . . 0.638 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 75.0 m -51.38 -58.13 7.07 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 108.309 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 38' ' ' TYR . . . . . 0.914 ' O ' HD12 ' A' ' 42' ' ' ILE . 2.5 m-85 -52.24 -39.74 60.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 0.0 110.981 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.472 ' HG3' HD13 ' A' ' 35' ' ' LEU . 5.2 mm-40 -69.16 -44.45 72.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.094 . . . . 0.0 110.278 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 40' ' ' GLU . . . . . 0.64 ' HB2' HG21 ' A' ' 18' ' ' VAL . 1.9 mt-10 -54.01 -44.24 70.73 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.127 . . . . 0.0 110.305 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 41' ' ' GLY . . . . . 0.559 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -68.28 -55.16 13.51 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.5 1.125 . . . . 0.0 111.028 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 42' ' ' ILE . . . . . 0.914 HD12 ' O ' ' A' ' 38' ' ' TYR . 5.9 mt -46.13 -57.0 1.01 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.532 0.783 . . . . 0.0 109.305 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -49.98 -47.31 52.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 109.323 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 44' ' ' MET . . . . . 0.948 ' O ' HG23 ' A' ' 48' ' ' VAL . 30.9 mtm -62.91 -48.35 79.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.109 . . . . 0.0 110.963 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.986 HD11 HD11 ' A' ' 19' ' ' LEU . 15.2 mt -60.51 -53.45 57.43 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 0.0 109.236 -179.941 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 46' ' ' LEU . . . . . 0.472 ' HA ' HD23 ' A' ' 46' ' ' LEU . 6.1 mt -40.57 -56.65 2.04 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.517 1.135 . . . . 0.0 109.25 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 1.5 mt-30 -56.56 -35.33 68.04 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.501 1.126 . . . . 0.0 110.287 -179.956 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 48' ' ' VAL . . . . . 0.948 HG23 ' O ' ' A' ' 44' ' ' MET . 42.4 t -68.19 -50.6 56.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.148 . . . . 0.0 109.296 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.561 ' O ' HD22 ' A' ' 49' ' ' LEU . 1.0 OUTLIER -55.07 -50.76 68.33 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 0.0 109.303 -179.961 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 50' ' ' LYS . . . . . 0.402 ' C ' ' O ' ' A' ' 49' ' ' LEU . 0.1 OUTLIER -39.71 -52.12 2.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.272 179.934 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -96.44 54.23 1.5 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.535 1.147 . . . . 0.0 111.004 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 52' ' ' THR . . . . . 0.594 HG21 HD12 ' A' ' 61' ' ' LEU . 48.1 m -137.66 91.41 2.59 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.528 0.781 . . . . 0.0 110.404 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 53' ' ' LYS . . . . . 0.442 ' O ' ' N ' ' A' ' 55' ' ' SER . 0.0 OUTLIER -65.12 -36.5 84.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 0.0 109.272 -179.971 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -42.47 96.31 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.553 1.158 . . . . 0.0 110.28 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 55' ' ' SER . . . . . 0.442 ' N ' ' O ' ' A' ' 53' ' ' LYS . 3.4 t -46.33 -43.58 16.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.126 . . . . 0.0 109.992 -180.0 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 20.2 p -64.15 -62.2 1.77 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.468 1.105 . . . . 0.0 110.019 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -45.08 -42.26 8.53 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.493 1.121 . . . . 0.0 109.329 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 58' ' ' ARG . . . . . 0.501 ' CD ' ' O ' ' A' ' 52' ' ' THR . 0.1 OUTLIER -57.12 -57.12 13.99 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 110.273 -179.997 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -47.1 -45.83 22.42 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.11 . . . . 0.0 108.27 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 60' ' ' VAL . . . . . 0.433 ' O ' ' HB ' ' A' ' 63' ' ' THR . 40.4 t -64.7 -64.97 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.109 . . . . 0.0 109.305 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 61' ' ' LEU . . . . . 0.594 HD12 HG21 ' A' ' 52' ' ' THR . 31.7 mt -41.54 -66.8 0.31 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.541 1.15 . . . . 0.0 109.293 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 2.7 mtt-85 -45.28 -33.67 2.53 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 110.291 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 63' ' ' THR . . . . . 0.433 ' HB ' ' O ' ' A' ' 60' ' ' VAL . 1.0 OUTLIER -78.54 -34.29 47.28 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 110.42 -179.996 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 64' ' ' LYS . . . . . 0.91 ' HD2' HD22 ' A' ' 45' ' ' LEU . 0.0 OUTLIER -75.11 -51.77 12.66 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.144 . . . . 0.0 109.318 179.972 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 65' ' ' ILE . . . . . 0.819 HG23 HG23 ' A' ' 42' ' ' ILE . 2.8 mt -52.33 -64.24 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.552 1.157 . . . . 0.0 109.277 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 59.8 p -51.82 -44.95 63.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.46 1.1 . . . . 0.0 110.059 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -55.97 -33.03 59.97 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.499 1.124 . . . . 0.0 111.004 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 68' ' ' TYR . . . . . 0.844 ' O ' HD11 ' A' ' 42' ' ' ILE . 27.8 m-85 -89.96 -6.09 56.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 0.779 . . . . 0.0 111.017 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 14.8 mtp -89.95 -44.66 9.74 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.558 1.162 . . . . 0.0 110.976 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 13.9 t0 -56.23 -43.18 78.35 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 109.247 -179.929 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 71' ' ' ARG . . . . . 0.492 ' CZ ' ' OD2' ' A' ' 26' ' ' ASP . 4.6 tpt180 -66.31 -44.13 84.29 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.468 1.105 . . . . 0.0 110.329 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 72' ' ' ALA . . . . . 0.425 ' O ' ' CD2' ' A' ' 35' ' ' LEU . . . -59.29 -49.93 75.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 0.0 109.316 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 73' ' ' GLU . . . . . 0.4 ' O ' ' C ' ' A' ' 74' ' ' ASN . 2.5 mt-10 -54.07 -65.83 0.5 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.525 1.141 . . . . 0.0 110.286 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 74' ' ' ASN . . . . . 0.4 ' C ' ' O ' ' A' ' 73' ' ' GLU . 0.3 OUTLIER -40.38 -42.34 1.56 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.111 . . . . 0.0 109.301 -179.997 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.602 HG21 ' HB2' ' A' ' 35' ' ' LEU . 48.4 mt -65.14 -61.82 1.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 109.286 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 76' ' ' LYS . . . . . 0.642 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.2 OUTLIER -47.7 -50.99 23.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.536 1.147 . . . . 0.0 109.295 -179.975 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 77' ' ' LYS . . . . . 0.485 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -54.91 -29.19 55.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.479 1.112 . . . . 0.0 109.332 179.994 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 78' ' ' TYR . . . . . 0.561 ' CE1' ' HG3' ' A' ' 82' ' ' GLU . 0.4 OUTLIER -89.76 -25.19 21.26 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.125 . . . . 0.0 110.979 179.992 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 79' ' ' LEU . . . . . 0.471 ' N ' ' O ' ' A' ' 75' ' ' ILE . 97.6 mt -78.97 -40.97 30.35 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.557 1.161 . . . . 0.0 109.284 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -59.42 -41.18 88.94 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.489 1.118 . . . . 0.0 109.297 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 81' ' ' GLN . . . . . 0.415 ' HG3' ' N ' ' A' ' 82' ' ' GLU . 19.7 pt20 -75.81 -42.09 50.93 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 110.308 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 82' ' ' GLU . . . . . 0.561 ' HG3' ' CE1' ' A' ' 78' ' ' TYR . 2.8 mm-40 -57.06 -31.11 64.87 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 110.292 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 83' ' ' LYS . . . . . . . . . . . . . 17.0 mttt -82.46 -16.7 47.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.279 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -103.91 19.69 19.54 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.504 1.127 . . . . 0.0 110.322 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 20.4 p-10 -80.97 3.03 24.32 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.322 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 86' ' ' GLY . . . . . 0.405 ' O ' ' C ' ' A' ' 87' ' ' LYS . . . -51.23 -28.85 20.45 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.506 1.129 . . . . 0.0 111.022 179.966 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 87' ' ' LYS . . . . . 0.405 ' C ' ' O ' ' A' ' 86' ' ' GLY . 6.5 mmmm 40.18 89.48 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.462 0.743 . . . . 0.0 109.301 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -44.16 126.31 4.98 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.976 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . -167.16 -144.63 4.19 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.463 1.102 . . . . 0.0 111.014 179.951 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 72.69 4.55 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.442 1.759 . . . . 0.0 110.975 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 69.4 m -114.74 154.48 28.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.122 . . . . 0.0 110.013 179.955 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 36.1 m 43.25 74.95 0.1 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.469 1.106 . . . . 0.0 109.983 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.992 0 O-C-N 124.516 1.135 . . . . 0.0 110.978 -179.988 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.978 0 N-CA-C 110.978 -0.849 . . . . 0.0 110.978 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -179.12 139.28 0.15 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 0.767 . . . . 0.0 109.981 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 52.4 p -85.32 151.37 24.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 110.054 179.95 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 81.38 -144.54 24.61 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.519 1.137 . . . . 0.0 110.975 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 30.2 t -163.32 95.77 0.85 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.472 0.748 . . . . 0.0 109.975 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 67.42 152.77 0.08 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.455 1.097 . . . . 0.0 109.987 179.957 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -62.24 -62.18 5.89 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.489 1.118 . . . . 0.0 110.959 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 57.7 mt-30 52.74 102.65 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 0.734 . . . . 0.0 110.331 -179.956 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 48.8 m-20 -165.74 50.22 0.09 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 0.0 109.273 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -114.51 -174.02 2.4 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.534 1.146 . . . . 0.0 110.013 179.972 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -78.4 -74.84 0.25 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 0.0 109.32 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 12' ' ' SER . . . . . 0.555 ' O ' HG23 ' A' ' 16' ' ' VAL . 0.3 OUTLIER -52.61 -22.49 5.1 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.484 1.115 . . . . 0.0 110.004 -179.991 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.451 ' O ' ' N ' ' A' ' 16' ' ' VAL . 1.2 m -54.77 -61.78 2.09 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.481 1.113 . . . . 0.0 110.387 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.78 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -41.46 -38.3 1.24 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.117 . . . . 0.0 109.272 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 15' ' ' ALA . . . . . 0.534 ' HB2' ' CB ' ' A' ' 44' ' ' MET . . . -65.53 -49.38 69.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.458 1.099 . . . . 0.0 109.281 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.555 HG23 ' O ' ' A' ' 12' ' ' SER . 41.0 t -50.86 -38.63 17.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.508 1.13 . . . . 0.0 109.309 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -77.27 -58.71 3.12 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.528 1.143 . . . . 0.0 109.3 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.673 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -47.81 -39.09 7.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.549 1.156 . . . . 0.0 109.332 179.972 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 1.086 HD11 HD11 ' A' ' 45' ' ' LEU . 86.8 mt -68.33 -49.67 58.71 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.138 . . . . 0.0 109.289 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.96 -50.44 61.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.123 . . . . 0.0 109.298 -179.941 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 10.1 mmt85 -59.4 -55.07 39.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 110.276 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.564 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -40.33 -59.93 1.19 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.491 1.119 . . . . 0.0 109.335 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 53.9 t -41.44 -51.18 0.75 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.144 . . . . 0.0 109.286 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 0.444 ' O ' ' N ' ' A' ' 27' ' ' ALA . 36.3 mt-10 -54.33 -61.18 2.47 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 110.289 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.684 HD13 ' HB3' ' A' ' 33' ' ' GLN . 44.5 mt -49.34 -39.5 31.85 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.494 1.121 . . . . 0.0 109.306 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 26' ' ' ASP . . . . . 0.442 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.5 OUTLIER -63.69 -31.1 72.17 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.535 1.147 . . . . 0.0 109.285 -179.964 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.444 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -88.38 -20.31 25.46 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 109.289 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 28' ' ' GLU . . . . . 0.421 ' O ' ' CB ' ' A' ' 29' ' ' SER . 3.3 mm-40 -86.81 0.83 54.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 110.283 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 29' ' ' SER . . . . . 0.421 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 1.4 p 79.52 0.62 2.23 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.122 . . . . 0.0 110.013 -179.966 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 30' ' ' ARG . . . . . 0.473 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 8.7 mtt-85 -86.74 57.02 4.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.561 1.163 . . . . 0.0 110.305 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 31' ' ' TYR . . . . . . . . . . . . . 41.1 m-85 -56.16 -31.51 63.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 111.036 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 32' ' ' GLN . . . . . 0.59 ' HG2' HD22 ' A' ' 79' ' ' LEU . 0.0 OUTLIER -64.98 -18.3 65.17 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.506 1.129 . . . . 0.0 110.289 -179.97 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.684 ' HB3' HD13 ' A' ' 25' ' ' LEU . 9.4 mt-30 -106.1 -33.4 7.88 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 110.339 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 34' ' ' ALA . . . . . 0.578 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -71.02 -20.49 62.39 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.437 1.085 . . . . 0.0 109.287 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 35' ' ' LEU . . . . . 0.732 HD11 ' HG3' ' A' ' 76' ' ' LYS . 3.2 tm? -70.99 -62.1 1.52 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 0.0 109.306 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 36' ' ' VAL . . . . . 0.479 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 1.5 m -51.37 -48.58 33.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.138 . . . . 0.0 109.29 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 37' ' ' CYS . . . . . 0.564 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 86.1 m -54.47 -54.31 42.67 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.56 1.162 . . . . 0.0 108.246 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 38' ' ' TYR . . . . . 0.9 ' O ' HD12 ' A' ' 42' ' ' ILE . 1.2 m-85 -53.83 -39.31 65.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.146 . . . . 0.0 111.011 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.433 ' HG3' HD13 ' A' ' 35' ' ' LEU . 12.2 mm-40 -70.72 -42.25 70.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.56 1.162 . . . . 0.0 110.303 -179.972 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 40' ' ' GLU . . . . . 0.673 ' HB2' HG21 ' A' ' 18' ' ' VAL . 0.9 OUTLIER -55.15 -41.55 71.95 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 110.266 179.989 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 41' ' ' GLY . . . . . 0.531 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -72.51 -51.83 11.54 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.506 1.129 . . . . 0.0 111.0 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 42' ' ' ILE . . . . . 0.9 HD12 ' O ' ' A' ' 38' ' ' TYR . 6.0 mt -48.4 -50.09 12.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.523 0.778 . . . . 0.0 109.289 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 2.9 t0 -57.03 -43.93 82.41 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.13 . . . . 0.0 109.285 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 44' ' ' MET . . . . . 0.931 ' O ' HG23 ' A' ' 48' ' ' VAL . 24.8 mtm -63.72 -46.64 84.5 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.538 1.149 . . . . 0.0 110.978 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 1.086 HD11 HD11 ' A' ' 19' ' ' LEU . 5.7 mt -62.12 -50.24 72.7 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.464 1.103 . . . . 0.0 109.277 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 46' ' ' LEU . . . . . 0.459 ' HA ' HD23 ' A' ' 46' ' ' LEU . 6.7 mt -39.68 -58.55 1.3 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 0.0 109.282 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 4.1 mt-30 -57.56 -36.57 71.83 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.519 1.137 . . . . 0.0 110.244 -179.947 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 48' ' ' VAL . . . . . 0.931 HG23 ' O ' ' A' ' 44' ' ' MET . 46.9 t -65.42 -64.55 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.467 1.104 . . . . 0.0 109.305 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.593 HD23 ' HA ' ' A' ' 58' ' ' ARG . 1.1 tm? -45.88 -53.12 10.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 0.0 109.287 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -40.78 -48.06 2.97 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.512 1.132 . . . . 0.0 109.261 -179.966 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -98.57 45.95 1.57 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.493 1.121 . . . . 0.0 111.013 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 52' ' ' THR . . . . . 0.714 HG21 HD12 ' A' ' 61' ' ' LEU . 53.4 m -130.95 104.79 7.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 0.781 . . . . 0.0 110.393 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 15.2 mttp -79.41 -33.67 42.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 109.32 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 54' ' ' GLU . . . . . 0.402 ' CB ' ' HB2' ' A' ' 57' ' ' LYS . 0.2 OUTLIER -47.38 100.31 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.474 1.109 . . . . 0.0 110.278 -179.997 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 55' ' ' SER . . . . . . . . . . . . . 91.8 p -47.04 -44.33 20.53 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.454 1.096 . . . . 0.0 110.027 179.94 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -63.08 -50.67 69.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.151 . . . . 0.0 110.018 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 57' ' ' LYS . . . . . 0.402 ' HB2' ' CB ' ' A' ' 54' ' ' GLU . 1.9 mttp -56.07 -43.36 77.91 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.467 1.104 . . . . 0.0 109.292 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 58' ' ' ARG . . . . . 0.593 ' HA ' HD23 ' A' ' 49' ' ' LEU . 0.1 OUTLIER -60.46 -47.38 86.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.527 1.142 . . . . 0.0 110.29 -179.999 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -54.53 -52.03 63.31 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 108.279 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 60' ' ' VAL . . . . . 0.415 ' O ' ' N ' ' A' ' 64' ' ' LYS . 84.6 t -63.85 -59.67 3.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.317 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 61' ' ' LEU . . . . . 0.714 HD12 HG21 ' A' ' 52' ' ' THR . 19.1 mt -45.38 -65.61 0.51 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 0.0 109.301 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 51.5 mtt-85 -47.65 -31.04 4.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.518 1.136 . . . . 0.0 110.298 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 63' ' ' THR . . . . . 0.414 ' HB ' ' O ' ' A' ' 60' ' ' VAL . 1.0 OUTLIER -78.53 -31.33 47.5 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.552 1.157 . . . . 0.0 110.422 -179.989 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 64' ' ' LYS . . . . . 0.596 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 3.6 mtmm -77.94 -54.57 6.15 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.489 1.118 . . . . 0.0 109.311 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 65' ' ' ILE . . . . . 0.491 HG23 HG23 ' A' ' 42' ' ' ILE . 4.7 mt -45.82 -67.46 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 109.3 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 8.8 t -54.76 -43.72 72.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.453 1.096 . . . . 0.0 109.974 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -54.72 -24.84 34.18 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.496 1.122 . . . . 0.0 111.009 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 68' ' ' TYR . . . . . 0.641 ' O ' HD11 ' A' ' 42' ' ' ILE . 36.8 m-85 -99.68 -11.74 20.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.481 0.753 . . . . 0.0 111.027 179.954 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 12.6 mtp -83.93 -48.37 10.06 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.462 1.101 . . . . 0.0 110.998 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 39.1 t0 -51.94 -50.09 61.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 109.302 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 17.0 tpt180 -62.39 -48.37 80.04 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.514 1.134 . . . . 0.0 110.28 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 72' ' ' ALA . . . . . 0.452 ' O ' ' CD2' ' A' ' 35' ' ' LEU . . . -54.7 -49.87 69.66 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 0.0 109.273 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 73' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -55.94 -64.72 0.77 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.471 1.107 . . . . 0.0 110.266 -179.955 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 1.8 m-20 -40.7 -31.74 0.18 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.46 1.1 . . . . 0.0 109.312 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.551 HG21 ' HB2' ' A' ' 35' ' ' LEU . 62.4 mt -79.39 -60.09 2.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.136 . . . . 0.0 109.305 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 76' ' ' LYS . . . . . 0.732 ' HG3' HD11 ' A' ' 35' ' ' LEU . 1.2 mtmt -46.06 -47.71 17.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.297 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 77' ' ' LYS . . . . . 0.54 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -56.23 -35.34 67.25 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 109.318 -179.985 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 78' ' ' TYR . . . . . 0.551 ' CZ ' ' OE1' ' A' ' 82' ' ' GLU . 0.1 OUTLIER -81.14 -36.68 29.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.465 1.103 . . . . 0.0 110.994 -179.997 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 79' ' ' LEU . . . . . 0.638 HD23 ' OE1' ' A' ' 82' ' ' GLU . 55.8 mt -71.25 -21.86 62.05 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.517 1.136 . . . . 0.0 109.289 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 2.7 t0 -86.46 -18.2 32.3 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.529 1.143 . . . . 0.0 109.277 -179.958 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 2.0 pt20 -96.44 -31.36 12.86 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.472 1.107 . . . . 0.0 110.276 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 82' ' ' GLU . . . . . 0.638 ' OE1' HD23 ' A' ' 79' ' ' LEU . 15.4 pt-20 -67.68 -45.56 74.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 110.302 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 83' ' ' LYS . . . . . 0.422 ' N ' ' CG ' ' A' ' 82' ' ' GLU . 0.0 OUTLIER -45.45 -55.75 5.78 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.483 1.115 . . . . 0.0 109.286 -179.947 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 3.5 mt-10 -52.18 -47.37 65.55 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.542 1.151 . . . . 0.0 110.291 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 85' ' ' ASP . . . . . 0.421 ' OD2' ' HA ' ' A' ' 82' ' ' GLU . 0.0 OUTLIER -60.19 -15.66 26.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 109.262 -179.97 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 86' ' ' GLY . . . . . 0.436 ' O ' ' N ' ' A' ' 88' ' ' SER . . . -48.18 -24.34 3.39 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.475 1.109 . . . . 0.0 111.008 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 87' ' ' LYS . . . . . 0.42 ' C ' ' O ' ' A' ' 86' ' ' GLY . 7.3 mtmt 39.16 -98.5 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.516 0.774 . . . . 0.0 109.357 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 88' ' ' SER . . . . . 0.436 ' N ' ' O ' ' A' ' 86' ' ' GLY . 3.9 m 50.1 -176.18 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 109.973 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . -76.81 159.0 49.17 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.477 1.111 . . . . 0.0 110.986 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 171.79 17.64 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.498 1.788 . . . . 0.0 110.998 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 29.8 m 54.39 96.15 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.462 1.101 . . . . 0.0 109.964 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 2.9 m 61.67 127.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.553 1.158 . . . . 0.0 110.033 179.968 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.02 0 O-C-N 124.472 1.108 . . . . 0.0 110.993 -179.999 . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.075 0 N-CA-C 110.989 -0.844 . . . . 0.0 110.989 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 31.4 t 65.47 140.91 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.581 0.812 . . . . 0.0 110.008 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -93.13 -57.86 2.49 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.978 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -130.13 109.7 0.96 Allowed Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.496 1.123 . . . . 0.0 110.989 -179.953 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 5.2 t -176.53 145.63 0.57 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 0.764 . . . . 0.0 109.983 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 55.6 m -124.02 88.65 2.94 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.462 1.101 . . . . 0.0 109.975 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -166.95 99.83 0.16 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.49 1.119 . . . . 0.0 110.983 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -39.65 112.56 0.27 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.463 0.743 . . . . 0.0 110.321 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 9' ' ' ASP . . . . . 0.404 ' O ' ' O ' ' A' ' 10' ' ' SER . 0.2 OUTLIER -154.5 172.46 17.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.537 1.148 . . . . 0.0 109.273 179.999 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 10' ' ' SER . . . . . 0.443 ' CB ' ' HB ' ' A' ' 13' ' ' THR . 0.6 OUTLIER 44.33 -168.31 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 109.979 179.983 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 3.3 m-20 -99.47 -80.53 0.47 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 109.283 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 12' ' ' SER . . . . . 0.787 ' O ' HG23 ' A' ' 16' ' ' VAL . 0.0 OUTLIER -56.04 -17.83 7.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.132 . . . . 0.0 110.012 -179.995 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.443 ' HB ' ' CB ' ' A' ' 10' ' ' SER . 1.3 m -60.28 -59.1 5.94 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.459 1.099 . . . . 0.0 110.378 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.559 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -45.95 -34.46 3.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.478 1.111 . . . . 0.0 109.295 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 15' ' ' ALA . . . . . 0.433 ' HA ' HG12 ' A' ' 18' ' ' VAL . . . -70.07 -50.21 43.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.112 . . . . 0.0 109.332 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.787 HG23 ' O ' ' A' ' 12' ' ' SER . 38.9 t -50.09 -38.96 15.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.441 1.088 . . . . 0.0 109.298 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -75.12 -59.35 2.78 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.108 . . . . 0.0 109.309 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.602 HG11 ' N ' ' A' ' 41' ' ' GLY . 0.3 OUTLIER -49.38 -31.83 5.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.464 1.103 . . . . 0.0 109.276 179.995 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 1.069 HD11 HD11 ' A' ' 45' ' ' LEU . 76.1 mt -76.41 -43.33 40.81 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.117 . . . . 0.0 109.271 -179.935 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.57 -47.82 82.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.44 1.087 . . . . 0.0 109.339 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.02 -55.67 26.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 110.293 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.67 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -39.99 -57.54 1.61 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.535 1.147 . . . . 0.0 109.317 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 2.9 t -43.01 -53.82 0.85 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.475 1.109 . . . . 0.0 109.285 -179.963 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 0.449 ' O ' ' N ' ' A' ' 27' ' ' ALA . 80.5 mm-40 -51.55 -62.04 1.87 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.44 1.087 . . . . 0.0 110.324 179.946 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.629 HD13 ' HB3' ' A' ' 33' ' ' GLN . 49.1 mt -46.2 -45.37 16.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 109.32 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 26' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -57.0 -36.33 70.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 109.28 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.449 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -81.5 -21.07 38.91 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.534 1.146 . . . . 0.0 109.325 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 28' ' ' GLU . . . . . 0.412 ' O ' ' CB ' ' A' ' 29' ' ' SER . 2.9 mm-40 -86.65 0.63 54.16 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.12 . . . . 0.0 110.291 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 29' ' ' SER . . . . . 0.412 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 0.7 OUTLIER 78.66 1.17 2.55 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.49 1.119 . . . . 0.0 110.03 -179.962 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 30' ' ' ARG . . . . . 0.466 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 7.6 mtt-85 -86.4 55.95 3.78 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.518 1.136 . . . . 0.0 110.304 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 31' ' ' TYR . . . . . . . . . . . . . 50.2 m-85 -55.3 -30.04 59.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.122 . . . . 0.0 111.006 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 32' ' ' GLN . . . . . 0.531 ' HG2' HD22 ' A' ' 79' ' ' LEU . 0.0 OUTLIER -66.3 -18.55 65.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.117 . . . . 0.0 110.258 -179.91 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.629 ' HB3' HD13 ' A' ' 25' ' ' LEU . 16.4 mt-30 -106.02 -32.76 8.14 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 0.0 110.29 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 34' ' ' ALA . . . . . 0.603 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -71.91 -21.28 61.65 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.468 1.105 . . . . 0.0 109.335 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 35' ' ' LEU . . . . . 0.708 HD11 ' HG3' ' A' ' 76' ' ' LYS . 3.2 tm? -69.37 -62.19 1.48 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.135 . . . . 0.0 109.263 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 36' ' ' VAL . . . . . 0.484 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 1.6 m -51.61 -49.08 35.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 0.0 109.29 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 37' ' ' CYS . . . . . 0.67 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 83.7 m -54.03 -57.57 10.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 108.279 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 38' ' ' TYR . . . . . 0.927 ' O ' HD12 ' A' ' 42' ' ' ILE . 1.8 m-85 -50.95 -39.55 55.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 0.0 110.997 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.504 ' HG3' HD13 ' A' ' 35' ' ' LEU . 3.1 mm-40 -71.95 -40.54 68.61 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 110.298 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 40' ' ' GLU . . . . . 0.578 ' HB2' HG21 ' A' ' 18' ' ' VAL . 1.0 OUTLIER -55.05 -44.86 75.12 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 110.296 179.983 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 41' ' ' GLY . . . . . 0.602 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -71.38 -43.84 53.2 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.522 1.139 . . . . 0.0 111.018 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 42' ' ' ILE . . . . . 0.927 HD12 ' O ' ' A' ' 38' ' ' TYR . 4.7 mt -55.02 -55.89 13.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.52 0.777 . . . . 0.0 109.336 179.955 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -53.89 -37.05 63.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.322 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 44' ' ' MET . . . . . 0.769 ' O ' HG23 ' A' ' 48' ' ' VAL . 28.8 mtm -70.94 -44.72 65.53 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.469 1.106 . . . . 0.0 111.007 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 1.069 HD11 HD11 ' A' ' 19' ' ' LEU . 5.2 mt -65.23 -48.38 73.53 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.134 . . . . 0.0 109.291 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 46' ' ' LEU . . . . . 0.47 ' HA ' HD23 ' A' ' 46' ' ' LEU . 7.0 mt -39.41 -57.45 1.41 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.559 1.162 . . . . 0.0 109.275 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 3.0 mt-30 -57.79 -38.12 74.94 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.513 1.133 . . . . 0.0 110.289 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 48' ' ' VAL . . . . . 0.769 HG23 ' O ' ' A' ' 44' ' ' MET . 64.9 t -65.2 -51.79 60.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 0.0 109.262 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.657 HD11 ' NH1' ' A' ' 62' ' ' ARG . 1.3 tm? -56.54 -52.57 64.27 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 109.338 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 14.8 mmtt -45.39 -27.11 0.63 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.521 1.138 . . . . 0.0 109.27 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 51' ' ' GLY . . . . . 0.411 ' N ' ' C ' ' A' ' 49' ' ' LEU . . . -125.97 63.95 0.58 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.536 1.148 . . . . 0.0 110.963 -179.942 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 52' ' ' THR . . . . . 0.634 HG21 HD12 ' A' ' 61' ' ' LEU . 14.2 m -115.46 -43.15 3.07 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.498 0.763 . . . . 0.0 110.378 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 53' ' ' LYS . . . . . 0.415 ' O ' ' N ' ' A' ' 55' ' ' SER . 0.7 OUTLIER 70.51 -60.5 0.49 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.539 1.149 . . . . 0.0 109.297 -179.966 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 54' ' ' GLU . . . . . 0.424 ' CB ' ' HB2' ' A' ' 57' ' ' LYS . 0.2 OUTLIER -42.46 97.54 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.536 1.148 . . . . 0.0 110.287 -179.973 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 55' ' ' SER . . . . . 0.415 ' N ' ' O ' ' A' ' 53' ' ' LYS . 58.2 p -42.28 -39.97 2.29 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 0.0 110.032 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 56' ' ' SER . . . . . 0.431 ' O ' ' N ' ' A' ' 59' ' ' CYS . 10.6 m -70.45 -64.18 0.95 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.454 1.096 . . . . 0.0 110.005 179.957 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 57' ' ' LYS . . . . . 0.424 ' HB2' ' CB ' ' A' ' 54' ' ' GLU . 5.3 mttt -39.42 -51.51 2.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 109.326 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 58' ' ' ARG . . . . . 0.438 ' HG2' ' CD2' ' A' ' 49' ' ' LEU . 0.7 OUTLIER -50.48 -47.03 57.23 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.516 1.135 . . . . 0.0 110.301 -179.972 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.431 ' N ' ' O ' ' A' ' 56' ' ' SER . 0.5 OUTLIER -54.28 -42.53 70.1 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 108.302 179.976 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 60' ' ' VAL . . . . . 0.401 ' O ' ' HB ' ' A' ' 63' ' ' THR . 97.4 t -71.71 -53.71 19.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 109.268 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 61' ' ' LEU . . . . . 0.634 HD12 HG21 ' A' ' 52' ' ' THR . 14.5 mt -52.11 -62.81 1.4 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.293 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 62' ' ' ARG . . . . . 0.657 ' NH1' HD11 ' A' ' 49' ' ' LEU . 2.7 mtt85 -48.63 -29.78 4.71 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.119 . . . . 0.0 110.321 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 63' ' ' THR . . . . . 0.401 ' HB ' ' O ' ' A' ' 60' ' ' VAL . 0.9 OUTLIER -76.26 -30.42 57.83 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.492 1.12 . . . . 0.0 110.378 179.996 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 64' ' ' LYS . . . . . 0.589 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 0.7 OUTLIER -78.9 -56.22 4.56 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.137 . . . . 0.0 109.299 -179.992 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.6 mt -46.96 -66.23 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.47 1.106 . . . . 0.0 109.33 -179.968 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 94.7 p -52.45 -47.52 66.39 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.127 . . . . 0.0 109.946 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -55.06 -27.4 45.42 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.472 1.108 . . . . 0.0 110.993 -179.963 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 68' ' ' TYR . . . . . 0.707 ' O ' HD11 ' A' ' 42' ' ' ILE . 29.2 m-85 -94.68 -11.41 29.26 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.503 0.766 . . . . 0.0 110.999 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 21.5 mtp -85.63 -53.82 4.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 111.021 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 9.5 t70 -44.84 -47.4 11.05 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.559 1.162 . . . . 0.0 109.3 -180.0 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 10.9 tpt180 -64.3 -48.8 74.26 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 110.288 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 72' ' ' ALA . . . . . 0.462 ' O ' ' CD2' ' A' ' 35' ' ' LEU . . . -55.63 -45.18 77.59 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.311 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 73' ' ' GLU . . . . . 0.416 ' O ' ' N ' ' A' ' 75' ' ' ILE . 1.9 mt-10 -59.23 -68.42 0.28 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 0.0 110.279 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -40.35 -30.22 0.1 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.419 1.074 . . . . 0.0 109.327 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.544 HG21 ' HB2' ' A' ' 35' ' ' LEU . 62.3 mt -78.0 -61.24 1.77 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.445 1.091 . . . . 0.0 109.281 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 76' ' ' LYS . . . . . 0.708 ' HG3' HD11 ' A' ' 35' ' ' LEU . 2.4 mtmt -48.64 -44.48 37.48 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 109.272 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 77' ' ' LYS . . . . . 0.55 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -60.23 -27.48 67.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.412 1.07 . . . . 0.0 109.332 -179.985 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 78' ' ' TYR . . . . . 0.562 ' CD1' ' O ' ' A' ' 78' ' ' TYR . 0.1 OUTLIER -90.19 -30.69 17.43 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 0.0 110.967 -179.981 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 79' ' ' LEU . . . . . 0.713 HD23 ' OE1' ' A' ' 82' ' ' GLU . 48.6 mt -78.11 -24.26 47.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 -179.957 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -86.12 -26.56 25.17 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 109.266 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 5.5 pt20 -87.0 -36.26 18.33 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.5 1.125 . . . . 0.0 110.269 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 82' ' ' GLU . . . . . 0.713 ' OE1' HD23 ' A' ' 79' ' ' LEU . 11.5 pt-20 -62.02 -42.96 99.73 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.548 1.155 . . . . 0.0 110.312 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 83' ' ' LYS . . . . . 0.415 ' N ' ' HG3' ' A' ' 82' ' ' GLU . 0.7 OUTLIER -62.82 -22.11 66.4 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 109.287 -179.995 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 84' ' ' GLU . . . . . 0.402 ' C ' ' N ' ' A' ' 86' ' ' GLY . 0.2 OUTLIER -88.42 16.02 7.03 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.109 . . . . 0.0 110.24 -179.959 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 20.8 t70 -48.46 -24.35 1.24 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 109.282 -179.948 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 86' ' ' GLY . . . . . 0.402 ' N ' ' C ' ' A' ' 84' ' ' GLU . . . 99.43 26.03 8.97 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.47 1.106 . . . . 0.0 111.023 179.959 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 87' ' ' LYS . . . . . . . . . . . . . 16.4 mttp -103.83 -71.65 0.73 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.525 0.78 . . . . 0.0 109.318 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 47.6 p -142.51 147.32 35.81 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.506 1.129 . . . . 0.0 110.0 179.978 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 167.47 -170.9 41.9 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.478 1.111 . . . . 0.0 110.987 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 176.57 9.74 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.496 1.787 . . . . 0.0 111.038 179.951 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 1.7 t 59.07 170.62 0.07 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.542 1.151 . . . . 0.0 110.023 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -157.16 84.5 0.93 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 109.957 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.037 0 O-C-N 124.488 1.117 . . . . 0.0 110.948 -179.963 . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.025 0 N-CA-C 110.976 -0.849 . . . . 0.0 110.976 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 16.4 p -59.49 -58.8 7.04 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.551 0.795 . . . . 0.0 110.016 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 48.29 90.83 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 110.02 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 44.98 -120.07 3.61 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.511 1.132 . . . . 0.0 111.002 179.991 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 14.5 t 63.95 80.47 0.23 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.489 0.758 . . . . 0.0 109.976 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 41.44 83.84 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 109.969 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -107.36 -56.96 0.6 Allowed Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.529 1.143 . . . . 0.0 111.011 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -39.2 113.7 0.34 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.451 0.736 . . . . 0.0 110.275 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 60.2 m-20 -166.07 59.95 0.1 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 109.293 179.951 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 78.1 p -39.26 152.07 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.52 1.137 . . . . 0.0 109.972 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER 71.16 -68.01 0.23 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.502 1.126 . . . . 0.0 109.29 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 12' ' ' SER . . . . . 0.56 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.5 OUTLIER -49.98 -24.25 2.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.486 1.116 . . . . 0.0 110.001 -179.984 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.403 ' O ' ' N ' ' A' ' 16' ' ' VAL . 2.4 m -52.33 -56.44 14.88 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.493 1.121 . . . . 0.0 110.353 -179.951 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.587 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -44.28 -34.85 2.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 0.0 109.294 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 15' ' ' ALA . . . . . 0.56 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -70.19 -47.26 62.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.431 1.082 . . . . 0.0 109.247 -179.952 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.403 ' N ' ' O ' ' A' ' 13' ' ' THR . 35.9 t -54.76 -40.03 50.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 109.313 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.67 -60.89 1.99 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.121 . . . . 0.0 109.309 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.673 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -50.31 -36.36 13.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 109.328 179.978 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 1.041 HD11 HD11 ' A' ' 45' ' ' LEU . 36.2 mt -69.87 -40.42 75.75 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.138 . . . . 0.0 109.29 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -61.98 -50.99 69.89 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 109.297 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 14.2 mmt180 -57.88 -48.76 78.88 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.11 . . . . 0.0 110.34 179.947 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.487 ' HB2' ' HB2' ' A' ' 37' ' ' CYS . . . -45.97 -61.46 1.73 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.512 1.133 . . . . 0.0 109.257 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 23' ' ' VAL . . . . . 0.411 ' C ' ' O ' ' A' ' 22' ' ' ALA . 3.1 t -39.11 -57.87 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.324 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 81.3 mm-40 -47.6 -59.63 3.13 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.442 1.089 . . . . 0.0 110.286 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.878 HD13 ' HB3' ' A' ' 33' ' ' GLN . 37.6 mt -49.98 -42.09 48.18 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.136 . . . . 0.0 109.245 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 26' ' ' ASP . . . . . 0.518 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.8 OUTLIER -59.98 -32.94 71.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 109.319 -179.968 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -85.06 -22.35 29.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.539 1.15 . . . . 0.0 109.31 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 3.4 mm-40 -85.42 0.13 53.17 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.558 1.161 . . . . 0.0 110.312 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER 76.82 3.44 3.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.104 . . . . 0.0 109.988 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 30' ' ' ARG . . . . . 0.472 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 4.4 mtt180 -86.54 58.09 4.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 110.311 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 31' ' ' TYR . . . . . 0.451 ' HB3' HG23 ' A' ' 75' ' ' ILE . 27.4 m-85 -53.19 -45.11 68.43 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.499 1.125 . . . . 0.0 110.988 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 32' ' ' GLN . . . . . 0.443 ' O ' HG23 ' A' ' 36' ' ' VAL . 0.0 OUTLIER -52.85 -20.21 3.11 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 1.103 . . . . 0.0 110.266 -179.975 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.878 ' HB3' HD13 ' A' ' 25' ' ' LEU . 1.3 mt-30 -102.19 -48.39 4.22 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 110.324 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 34' ' ' ALA . . . . . 0.602 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -55.36 -34.25 64.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 109.292 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 35' ' ' LEU . . . . . 0.629 HD11 ' HG3' ' A' ' 76' ' ' LYS . 3.1 tm? -63.44 -58.04 8.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 0.0 109.302 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 36' ' ' VAL . . . . . 0.443 HG23 ' O ' ' A' ' 32' ' ' GLN . 27.4 t -48.9 -55.27 3.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.108 . . . . 0.0 109.311 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 37' ' ' CYS . . . . . 0.487 ' HB2' ' HB2' ' A' ' 22' ' ' ALA . 77.2 m -53.39 -58.86 5.63 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.512 1.133 . . . . 0.0 108.309 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 38' ' ' TYR . . . . . 0.793 ' O ' HD12 ' A' ' 42' ' ' ILE . 3.7 m-85 -45.53 -43.48 11.89 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.12 . . . . 0.0 111.051 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 32.3 mm-40 -60.8 -50.08 74.9 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 110.279 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 40' ' ' GLU . . . . . 0.673 ' HB2' HG21 ' A' ' 18' ' ' VAL . 0.8 OUTLIER -52.72 -48.03 66.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 110.297 179.977 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 41' ' ' GLY . . . . . 0.557 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -61.43 -48.92 82.29 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.529 1.143 . . . . 0.0 111.01 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 42' ' ' ILE . . . . . 0.793 HD12 ' O ' ' A' ' 38' ' ' TYR . 5.3 mt -55.66 -55.52 17.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.546 0.792 . . . . 0.0 109.319 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -50.61 -46.14 57.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 109.296 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 44' ' ' MET . . . . . 0.771 ' O ' HG23 ' A' ' 48' ' ' VAL . 33.9 mtm -62.8 -49.79 73.54 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 1.124 . . . . 0.0 111.006 -179.955 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 1.041 HD11 HD11 ' A' ' 19' ' ' LEU . 6.4 mt -57.72 -53.38 58.79 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.463 1.102 . . . . 0.0 109.303 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 46' ' ' LEU . . . . . 0.476 ' HA ' HD23 ' A' ' 46' ' ' LEU . 6.6 mt -39.07 -55.46 1.59 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 109.318 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 4.9 mt-30 -60.7 -40.42 92.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.445 1.091 . . . . 0.0 110.276 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 48' ' ' VAL . . . . . 0.771 HG23 ' O ' ' A' ' 44' ' ' MET . 96.5 t -58.75 -53.66 44.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.422 1.077 . . . . 0.0 109.325 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.59 HD21 ' HG3' ' A' ' 62' ' ' ARG . 15.2 tp -53.44 -50.07 66.03 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.502 1.126 . . . . 0.0 109.303 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 1.1 mmtt -43.67 -36.22 2.1 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.523 1.14 . . . . 0.0 109.322 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -107.16 41.26 2.24 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.528 1.142 . . . . 0.0 110.98 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 52' ' ' THR . . . . . 0.694 HG21 HD12 ' A' ' 61' ' ' LEU . 53.0 m -129.57 95.63 4.05 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 0.775 . . . . 0.0 110.428 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 4.9 mttt -73.75 -35.33 65.01 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.533 1.146 . . . . 0.0 109.31 -179.972 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -40.65 109.5 0.12 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.543 1.152 . . . . 0.0 110.252 180.0 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 55' ' ' SER . . . . . . . . . . . . . 88.8 p -55.3 -35.44 65.12 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 110.034 179.934 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 56' ' ' SER . . . . . 0.414 ' O ' ' N ' ' A' ' 59' ' ' CYS . 15.4 m -71.88 -62.15 1.53 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.48 1.112 . . . . 0.0 110.025 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 57' ' ' LYS . . . . . 0.405 ' C ' ' O ' ' A' ' 56' ' ' SER . 16.2 mttt -40.34 -60.1 1.16 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.47 1.106 . . . . 0.0 109.315 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 58' ' ' ARG . . . . . 0.512 ' HA ' HD13 ' A' ' 49' ' ' LEU . 0.0 OUTLIER -41.52 -41.79 2.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 0.0 110.34 179.996 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.414 ' N ' ' O ' ' A' ' 56' ' ' SER . 0.5 OUTLIER -60.9 -53.8 52.9 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.539 1.15 . . . . 0.0 108.317 179.989 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 60' ' ' VAL . . . . . 0.445 HG12 ' HE3' ' A' ' 64' ' ' LYS . 94.7 t -60.61 -51.73 69.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 109.308 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 61' ' ' LEU . . . . . 0.694 HD12 HG21 ' A' ' 52' ' ' THR . 14.1 mt -52.28 -64.72 0.72 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 109.309 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 62' ' ' ARG . . . . . 0.59 ' HG3' HD21 ' A' ' 49' ' ' LEU . 5.9 mtt180 -46.24 -33.57 3.78 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.429 1.081 . . . . 0.0 110.308 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -77.35 -33.07 55.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.139 . . . . 0.0 110.414 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 64' ' ' LYS . . . . . 0.523 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 1.5 mtmt -76.26 -59.03 2.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.112 . . . . 0.0 109.307 179.963 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.8 mt -44.52 -66.01 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.123 . . . . 0.0 109.272 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 5.5 t -49.96 -47.81 52.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.122 . . . . 0.0 109.997 180.0 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -52.79 -34.26 44.38 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.546 1.154 . . . . 0.0 110.973 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 68' ' ' TYR . . . . . 0.613 ' CE2' HD13 ' A' ' 19' ' ' LEU . 49.8 m-85 -88.99 -14.05 37.44 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.522 0.777 . . . . 0.0 111.005 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 14.0 mtp -83.74 -47.89 10.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.11 . . . . 0.0 110.967 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 16.1 t70 -57.41 -47.29 82.12 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 109.324 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 6.8 tpt180 -62.11 -47.77 83.15 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.128 . . . . 0.0 110.273 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 72' ' ' ALA . . . . . 0.485 ' HB1' HD22 ' A' ' 35' ' ' LEU . . . -60.48 -51.95 67.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.445 1.091 . . . . 0.0 109.286 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 73' ' ' GLU . . . . . . . . . . . . . 6.2 mt-10 -49.27 -66.64 0.36 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 0.0 110.308 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -40.37 -41.18 1.33 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.539 1.15 . . . . 0.0 109.347 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.611 HG21 ' HB2' ' A' ' 35' ' ' LEU . 31.3 mt -67.95 -58.57 5.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 109.316 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 76' ' ' LYS . . . . . 0.629 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.0 OUTLIER -48.54 -52.07 24.49 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.493 1.12 . . . . 0.0 109.312 -179.976 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 77' ' ' LYS . . . . . 0.479 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -53.76 -29.98 42.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 0.0 109.278 179.993 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 78' ' ' TYR . . . . . 0.565 ' CE1' ' HG3' ' A' ' 82' ' ' GLU . 0.4 OUTLIER -88.77 -23.81 22.8 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.472 1.107 . . . . 0.0 111.032 -179.994 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 79' ' ' LEU . . . . . 0.452 ' N ' ' O ' ' A' ' 75' ' ' ILE . 91.4 mt -79.5 -38.65 33.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 109.313 179.939 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 67.1 m-20 -61.85 -41.19 97.53 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 109.294 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 81' ' ' GLN . . . . . 0.408 ' HG3' ' N ' ' A' ' 82' ' ' GLU . 13.7 pt20 -74.81 -43.9 52.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.545 1.153 . . . . 0.0 110.33 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 82' ' ' GLU . . . . . 0.565 ' HG3' ' CE1' ' A' ' 78' ' ' TYR . 4.5 mm-40 -56.29 -27.14 54.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 110.3 179.996 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 83' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.96 -41.35 67.82 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 109.307 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 1.1 mt-10 -63.51 -17.38 62.71 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.483 1.114 . . . . 0.0 110.303 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -85.47 9.83 14.65 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.106 . . . . 0.0 109.241 -179.947 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 86' ' ' GLY . . . . . 0.559 ' O ' ' C ' ' A' ' 87' ' ' LYS . . . -72.24 1.12 35.98 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.514 1.134 . . . . 0.0 111.003 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 87' ' ' LYS . . . . . 0.559 ' C ' ' O ' ' A' ' 86' ' ' GLY . 4.2 mttp -27.61 -67.84 0.06 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 0.745 . . . . 0.0 109.296 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 86.5 p -70.35 87.07 0.61 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.447 1.092 . . . . 0.0 109.995 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 116.98 119.98 3.1 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.478 1.111 . . . . 0.0 110.993 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.93 135.7 19.56 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.517 1.798 . . . . 0.0 111.022 179.952 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -106.82 -57.66 2.03 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 110.028 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -160.82 -59.58 0.06 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.468 1.105 . . . . 0.0 110.009 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.019 0 O-C-N 124.494 1.121 . . . . 0.0 111.002 -180.0 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.046 0 N-CA-C 111.012 -0.835 . . . . 0.0 111.012 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 11.0 p -129.16 168.88 15.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 0.765 . . . . 0.0 109.991 179.97 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -157.15 171.95 19.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.466 1.103 . . . . 0.0 110.036 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 172.73 -57.87 0.16 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.545 1.153 . . . . 0.0 111.002 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 43.7 p -78.5 164.0 25.09 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.464 0.744 . . . . 0.0 110.02 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 47.8 m -103.49 178.8 4.45 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.548 1.155 . . . . 0.0 109.982 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -138.72 -93.94 0.29 Allowed Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.512 1.132 . . . . 0.0 111.017 -179.973 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.404 ' O ' ' CG ' ' A' ' 8' ' ' GLN . 2.1 pt20 -40.45 99.54 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.554 0.797 . . . . 0.0 110.307 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER 172.89 -36.25 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 109.36 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -126.2 100.46 6.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 0.0 110.033 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 15.4 t0 -104.22 -59.42 1.73 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.436 1.085 . . . . 0.0 109.284 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 12' ' ' SER . . . . . 0.551 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.7 OUTLIER -60.03 -33.31 71.85 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.123 . . . . 0.0 110.05 179.976 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 3.4 m -43.48 -54.66 4.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 110.386 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.654 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -46.13 -35.67 5.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.47 1.107 . . . . 0.0 109.254 -179.962 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 15' ' ' ALA . . . . . 0.551 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -70.63 -45.43 65.21 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.111 . . . . 0.0 109.286 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 26.6 t -56.38 -40.53 67.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.576 1.173 . . . . 0.0 109.305 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.91 -60.26 2.33 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.133 . . . . 0.0 109.276 -179.933 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.549 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -50.15 -45.62 23.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.534 1.146 . . . . 0.0 109.299 179.998 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 1.062 HD11 HD11 ' A' ' 45' ' ' LEU . 46.0 mt -60.06 -50.14 74.91 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 0.0 109.306 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -53.49 -57.43 10.7 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.502 1.126 . . . . 0.0 109.278 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 14.9 mmt180 -50.9 -46.31 60.53 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 110.307 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.576 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -50.56 -58.08 6.65 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 109.292 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 2.8 t -43.44 -52.16 1.18 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.465 1.103 . . . . 0.0 109.263 -179.961 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 24' ' ' GLU . . . . . 0.406 ' O ' ' N ' ' A' ' 27' ' ' ALA . 21.9 mm-40 -53.53 -60.25 3.54 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.533 1.146 . . . . 0.0 110.337 179.967 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.675 HD13 ' HB3' ' A' ' 33' ' ' GLN . 36.1 mt -47.96 -43.39 29.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 109.272 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 26' ' ' ASP . . . . . 0.793 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.5 OUTLIER -58.96 -36.41 74.79 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.507 1.129 . . . . 0.0 109.268 -179.979 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.406 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -78.55 -26.46 45.66 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 109.286 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 7.5 mm-40 -84.61 2.38 41.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.517 1.135 . . . . 0.0 110.326 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 2.5 p 75.41 4.87 4.11 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 0.0 110.006 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 30' ' ' ARG . . . . . 0.479 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 68.6 mtt180 -86.97 61.42 6.79 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.523 1.139 . . . . 0.0 110.291 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 31' ' ' TYR . . . . . 0.482 ' HB3' HG23 ' A' ' 75' ' ' ILE . 26.3 m-85 -59.84 -38.14 81.21 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.545 1.153 . . . . 0.0 110.956 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 32' ' ' GLN . . . . . 0.517 ' HG2' HD22 ' A' ' 79' ' ' LEU . 0.3 OUTLIER -56.02 -20.54 17.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 110.294 -179.965 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.675 ' HB3' HD13 ' A' ' 25' ' ' LEU . 6.8 mt-30 -106.01 -39.82 5.87 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.496 1.122 . . . . 0.0 110.3 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 34' ' ' ALA . . . . . 0.613 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -65.16 -22.09 66.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.14 . . . . 0.0 109.281 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 35' ' ' LEU . . . . . 0.596 ' HB2' HG21 ' A' ' 75' ' ' ILE . 2.9 tm? -69.02 -65.24 0.73 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 36' ' ' VAL . . . . . 0.449 ' O ' ' CG ' ' A' ' 40' ' ' GLU . 1.9 m -51.24 -46.86 33.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.459 1.1 . . . . 0.0 109.315 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 37' ' ' CYS . . . . . 0.576 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 80.0 m -54.53 -55.04 33.23 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.509 1.131 . . . . 0.0 108.322 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 38' ' ' TYR . . . . . 0.936 ' O ' HD12 ' A' ' 42' ' ' ILE . 1.9 m-85 -54.6 -37.2 65.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.126 . . . . 0.0 111.036 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.49 ' HG3' HD13 ' A' ' 35' ' ' LEU . 3.9 mm-40 -74.81 -37.98 62.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 110.294 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 40' ' ' GLU . . . . . 0.549 ' HB2' HG21 ' A' ' 18' ' ' VAL . 1.2 mm-40 -57.05 -41.59 78.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.413 1.071 . . . . 0.0 110.269 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 41' ' ' GLY . . . . . 0.457 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -72.7 -52.36 9.92 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.465 1.103 . . . . 0.0 111.02 179.959 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 42' ' ' ILE . . . . . 0.936 HD12 ' O ' ' A' ' 38' ' ' TYR . 4.8 mt -45.94 -50.91 3.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.489 0.758 . . . . 0.0 109.286 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -55.18 -45.97 75.8 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.536 1.147 . . . . 0.0 109.283 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 44' ' ' MET . . . . . 0.87 ' O ' HG23 ' A' ' 48' ' ' VAL . 30.4 mtm -63.34 -50.34 70.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.132 . . . . 0.0 111.016 -179.966 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 1.062 HD11 HD11 ' A' ' 19' ' ' LEU . 6.8 mt -57.91 -50.4 73.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.315 179.948 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 46' ' ' LEU . . . . . 0.44 ' HA ' HD23 ' A' ' 46' ' ' LEU . 6.8 mt -39.68 -59.53 1.13 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.462 1.101 . . . . 0.0 109.304 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 4.7 mt-30 -56.77 -36.05 69.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 110.265 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 48' ' ' VAL . . . . . 0.87 HG23 ' O ' ' A' ' 44' ' ' MET . 43.1 t -67.47 -65.34 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 109.292 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.885 HD11 ' HG3' ' A' ' 62' ' ' ARG . 0.0 OUTLIER -43.95 -54.39 5.41 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.474 1.109 . . . . 0.0 109.318 179.976 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -39.79 -46.79 1.99 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.504 1.127 . . . . 0.0 109.31 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -114.33 56.52 0.49 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.516 1.135 . . . . 0.0 110.993 -179.965 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 52' ' ' THR . . . . . 0.636 HG21 HD12 ' A' ' 61' ' ' LEU . 1.1 m -99.95 -37.84 8.85 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.46 0.741 . . . . 0.0 110.408 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 53' ' ' LYS . . . . . 0.453 ' O ' ' N ' ' A' ' 55' ' ' SER . 0.0 OUTLIER 68.68 -66.75 0.23 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 109.316 -179.961 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 54' ' ' GLU . . . . . 0.443 ' N ' ' O ' ' A' ' 52' ' ' THR . 0.0 OUTLIER -40.02 96.25 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 110.254 -179.964 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 55' ' ' SER . . . . . 0.453 ' N ' ' O ' ' A' ' 53' ' ' LYS . 92.5 p -41.95 -41.95 2.64 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.994 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 5.1 m -63.03 -59.92 4.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.137 . . . . 0.0 110.051 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 18.4 mttp -46.27 -58.58 3.56 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.523 1.139 . . . . 0.0 109.303 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 58' ' ' ARG . . . . . 0.477 ' HG2' ' CD2' ' A' ' 49' ' ' LEU . 2.3 mtp85 -39.78 -45.61 1.79 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.518 1.136 . . . . 0.0 110.33 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -59.22 -58.43 8.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 108.308 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 59.8 t -54.51 -48.89 69.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.453 1.096 . . . . 0.0 109.272 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 61' ' ' LEU . . . . . 0.636 HD12 HG21 ' A' ' 52' ' ' THR . 30.2 mt -54.93 -61.21 2.46 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.551 1.157 . . . . 0.0 109.295 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 62' ' ' ARG . . . . . 0.885 ' HG3' HD11 ' A' ' 49' ' ' LEU . 0.4 OUTLIER -48.08 -29.2 3.36 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 110.333 -179.996 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -80.85 -30.16 35.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.132 . . . . 0.0 110.4 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 64' ' ' LYS . . . . . 0.589 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 3.1 mtmt -80.32 -56.63 4.07 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 0.0 109.316 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 5.7 mt -48.06 -64.54 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.507 1.129 . . . . 0.0 109.32 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 11.4 t -53.72 -49.9 67.1 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 109.986 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -52.88 -27.72 29.87 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.512 1.132 . . . . 0.0 111.019 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 68' ' ' TYR . . . . . 0.747 ' CE2' HD13 ' A' ' 19' ' ' LEU . 22.0 m-85 -93.61 -15.13 25.68 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.497 0.763 . . . . 0.0 111.001 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 16.8 mtp -80.5 -41.18 24.76 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.51 1.131 . . . . 0.0 110.991 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 47.2 t0 -60.11 -46.89 88.09 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.447 1.092 . . . . 0.0 109.314 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 10.9 tpt180 -61.32 -46.7 89.17 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 110.274 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -58.4 -55.45 34.89 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 1.119 . . . . 0.0 109.316 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 73' ' ' GLU . . . . . 0.41 ' O ' ' C ' ' A' ' 74' ' ' ASN . 1.0 OUTLIER -47.71 -67.68 0.25 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 0.0 110.314 179.984 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 74' ' ' ASN . . . . . 0.41 ' C ' ' O ' ' A' ' 73' ' ' GLU . 0.3 OUTLIER -39.53 -46.24 1.7 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.48 1.113 . . . . 0.0 109.292 179.999 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.793 HD11 ' OD1' ' A' ' 26' ' ' ASP . 41.7 mt -62.83 -60.94 1.95 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.509 1.131 . . . . 0.0 109.29 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 76' ' ' LYS . . . . . 0.582 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.1 OUTLIER -47.62 -51.59 20.82 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 109.297 -179.999 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 77' ' ' LYS . . . . . 0.5 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -55.16 -30.89 60.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.463 1.102 . . . . 0.0 109.319 179.987 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 78' ' ' TYR . . . . . 0.56 ' CE1' ' HG3' ' A' ' 82' ' ' GLU . 0.6 OUTLIER -86.84 -24.09 25.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 111.012 179.981 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 79' ' ' LEU . . . . . 0.554 HD12 ' HG ' ' A' ' 35' ' ' LEU . 90.2 mt -77.3 -41.41 40.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 109.332 179.959 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -58.59 -43.19 89.43 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.497 1.123 . . . . 0.0 109.323 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 81' ' ' GLN . . . . . 0.4 ' HG3' ' N ' ' A' ' 82' ' ' GLU . 13.8 pt20 -73.46 -42.91 61.34 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.512 1.133 . . . . 0.0 110.297 179.955 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 82' ' ' GLU . . . . . 0.56 ' HG3' ' CE1' ' A' ' 78' ' ' TYR . 3.3 mm-40 -55.62 -31.05 61.95 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 0.0 110.321 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 83' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -67.28 -50.25 61.09 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 109.268 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 84' ' ' GLU . . . . . 0.46 ' O ' ' CD ' ' A' ' 87' ' ' LYS . 1.6 mt-10 -70.5 -17.15 62.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 110.325 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 40.5 m-20 -78.77 2.97 17.99 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.468 1.105 . . . . 0.0 109.318 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 86' ' ' GLY . . . . . 0.571 ' O ' ' C ' ' A' ' 87' ' ' LYS . . . -87.53 25.75 7.94 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.509 1.13 . . . . 0.0 110.945 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 87' ' ' LYS . . . . . 0.571 ' C ' ' O ' ' A' ' 86' ' ' GLY . 10.3 mmmm -25.72 -76.35 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 0.784 . . . . 0.0 109.288 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 74.21 -67.77 0.24 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.487 1.117 . . . . 0.0 110.015 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . -58.39 156.69 20.65 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.506 1.129 . . . . 0.0 110.967 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 66.34 6.02 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.466 1.772 . . . . 0.0 111.042 179.97 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -68.34 115.66 8.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 109.988 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 27.5 m -45.48 141.32 2.75 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.111 . . . . 0.0 109.992 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.986 0 O-C-N 124.466 1.104 . . . . 0.0 110.987 -179.977 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' SER . . . . . 0.591 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 110.028 -0.36 . . . . 0.0 110.028 . . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.45 ' O ' ' N ' ' A' ' 16' ' ' VAL . 1.2 m -50.0 -57.28 7.89 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.526 1.141 . . . . 0.0 110.389 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.57 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -45.12 -35.74 3.31 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.524 1.14 . . . . 0.0 109.305 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . 0.591 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -67.65 -42.89 81.53 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 0.0 109.264 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.45 ' N ' ' O ' ' A' ' 13' ' ' THR . 35.4 t -58.13 -40.44 77.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 109.319 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.36 -59.15 2.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 109.275 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.601 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -50.24 -46.26 25.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.474 1.109 . . . . 0.0 109.244 -179.948 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.976 HD11 HD11 ' A' ' 45' ' ' LEU . 43.8 mt -59.88 -50.05 75.31 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.479 1.112 . . . . 0.0 109.267 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 3.2 mttm -53.96 -57.37 11.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.143 . . . . 0.0 109.31 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 17.5 mmt180 -50.53 -46.79 57.58 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 110.305 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.612 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -49.2 -62.01 1.77 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.467 1.104 . . . . 0.0 109.298 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' VAL . . . . . 0.411 ' C ' ' O ' ' A' ' 22' ' ' ALA . 2.8 t -39.56 -57.13 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 0.0 109.288 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 17.2 mm-40 -47.38 -62.83 1.24 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.113 . . . . 0.0 110.311 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . 0.751 HD13 ' HB3' ' A' ' 33' ' ' GLN . 36.1 mt -47.4 -43.66 23.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.343 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' ASP . . . . . 0.698 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.4 OUTLIER -57.49 -38.69 74.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.449 1.093 . . . . 0.0 109.326 179.968 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -75.49 -25.17 57.08 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.451 1.095 . . . . 0.0 109.304 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -84.29 0.51 48.79 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.542 1.151 . . . . 0.0 110.364 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER 76.89 5.1 3.38 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 0.0 110.001 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . 0.471 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 3.8 mtt180 -88.35 57.57 4.31 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.522 1.139 . . . . 0.0 110.291 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 31' ' ' TYR . . . . . 0.663 ' HB3' HG23 ' A' ' 75' ' ' ILE . 28.0 m-85 -55.5 -35.18 65.32 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.112 . . . . 0.0 111.022 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 32' ' ' GLN . . . . . 0.457 ' HG2' HD22 ' A' ' 79' ' ' LEU . 0.0 OUTLIER -58.93 -18.59 34.94 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 0.0 110.306 -179.982 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.751 ' HB3' HD13 ' A' ' 25' ' ' LEU . 7.0 mt-30 -107.06 -38.52 6.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.452 1.095 . . . . 0.0 110.293 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . 0.6 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -68.65 -20.75 64.47 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.53 1.144 . . . . 0.0 109.286 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . 0.648 HD11 ' HG3' ' A' ' 76' ' ' LYS . 2.7 tm? -68.47 -63.91 0.97 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.12 . . . . 0.0 109.323 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 36' ' ' VAL . . . . . 0.476 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 2.0 m -52.76 -49.3 47.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.558 1.161 . . . . 0.0 109.316 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 37' ' ' CYS . . . . . 0.612 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 78.3 m -51.31 -53.28 37.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.106 . . . . 0.0 108.319 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 38' ' ' TYR . . . . . 0.91 ' O ' HD12 ' A' ' 42' ' ' ILE . 1.7 m-85 -56.79 -37.33 70.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.55 1.156 . . . . 0.0 111.016 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . 0.443 ' HG3' HD13 ' A' ' 35' ' ' LEU . 3.7 mm-40 -73.19 -39.46 65.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 110.304 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 40' ' ' GLU . . . . . 0.601 ' HB2' HG21 ' A' ' 18' ' ' VAL . 1.3 mm-40 -57.15 -39.58 75.49 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 110.337 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 41' ' ' GLY . . . . . 0.436 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -74.79 -51.93 7.53 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.472 1.107 . . . . 0.0 111.033 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 42' ' ' ILE . . . . . 0.91 HD12 ' O ' ' A' ' 38' ' ' TYR . 5.8 mt -47.53 -50.79 8.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.514 0.773 . . . . 0.0 109.28 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 2.7 t0 -57.46 -41.86 81.38 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.114 . . . . 0.0 109.269 -179.936 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 44' ' ' MET . . . . . 0.854 ' O ' HG23 ' A' ' 48' ' ' VAL . 31.3 mtm -67.44 -45.99 74.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 110.996 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.976 HD11 HD11 ' A' ' 19' ' ' LEU . 5.1 mt -62.3 -49.33 76.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 109.327 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 46' ' ' LEU . . . . . 0.47 ' HA ' HD23 ' A' ' 46' ' ' LEU . 6.9 mt -40.0 -57.21 1.68 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.515 1.135 . . . . 0.0 109.287 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 3.2 mt-30 -58.44 -37.28 75.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.12 . . . . 0.0 110.293 -179.962 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 48' ' ' VAL . . . . . 0.854 HG23 ' O ' ' A' ' 44' ' ' MET . 53.0 t -64.2 -53.29 45.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.552 1.157 . . . . 0.0 109.342 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 49' ' ' LEU . . . . . 0.478 ' O ' HD22 ' A' ' 49' ' ' LEU . 1.0 OUTLIER . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.494 1.121 . . . . 0.0 109.347 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . 0.448 ' HA ' HD23 ' A' ' 49' ' ' LEU . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 110.271 -0.27 . . . . 0.0 110.271 . . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.2 OUTLIER -55.89 -56.32 22.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.468 1.105 . . . . 0.0 108.358 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 94.6 t -56.02 -55.7 16.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.107 . . . . 0.0 109.265 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 61' ' ' LEU . . . . . 0.447 ' O ' ' N ' ' A' ' 64' ' ' LYS . 18.1 mt -51.18 -66.46 0.38 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.475 1.109 . . . . 0.0 109.276 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 7.1 mtp180 -47.17 -32.21 4.18 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.478 1.112 . . . . 0.0 110.274 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -73.87 -33.22 63.98 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.137 . . . . 0.0 110.396 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . 0.578 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 2.2 mttt -75.97 -54.31 7.07 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 109.325 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 65' ' ' ILE . . . . . 0.434 HG23 HG23 ' A' ' 42' ' ' ILE . 5.7 mt -48.84 -66.76 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 109.301 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 5.3 t -50.61 -47.47 58.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.112 . . . . 0.0 110.001 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -55.68 -24.53 40.51 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.532 1.145 . . . . 0.0 111.017 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 68' ' ' TYR . . . . . 0.814 ' CE2' HD13 ' A' ' 19' ' ' LEU . 22.8 m-85 -99.08 -10.05 23.08 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.568 0.804 . . . . 0.0 110.983 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 17.4 mtp -85.15 -43.83 13.49 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 111.003 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 25.3 t0 -55.83 -53.94 50.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.452 1.095 . . . . 0.0 109.291 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 19.7 tpt180 -55.61 -53.82 51.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 110.334 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 72' ' ' ALA . . . . . 0.402 ' O ' ' CD2' ' A' ' 35' ' ' LEU . . . -47.93 -53.03 17.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.569 1.168 . . . . 0.0 109.301 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 73' ' ' GLU . . . . . 0.422 ' O ' ' C ' ' A' ' 74' ' ' ASN . 0.6 OUTLIER -53.11 -66.85 0.31 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.424 1.077 . . . . 0.0 110.319 -179.989 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . 0.422 ' C ' ' O ' ' A' ' 73' ' ' GLU . 1.5 m-20 -38.85 -40.06 0.59 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.482 1.114 . . . . 0.0 109.31 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.698 HD11 ' OD1' ' A' ' 26' ' ' ASP . 49.0 mt -68.73 -62.78 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 0.0 109.297 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 76' ' ' LYS . . . . . 0.648 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.8 OUTLIER -47.12 -50.85 19.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.315 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 77' ' ' LYS . . . . . 0.417 ' N ' ' HE2' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -55.08 -29.58 57.85 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.537 1.148 . . . . 0.0 109.274 179.999 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 78' ' ' TYR . . . . . 0.437 ' N ' ' O ' ' A' ' 75' ' ' ILE . 0.4 OUTLIER -89.49 -24.61 21.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.107 . . . . 0.0 111.013 -179.975 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 79' ' ' LEU . . . . . 0.467 ' N ' ' O ' ' A' ' 75' ' ' ILE . 97.0 mt . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.467 1.104 . . . . 0.0 109.28 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' SER . . . . . 0.456 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 110.015 -0.365 . . . . 0.0 110.015 . . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 17.7 m -50.24 -50.98 48.25 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.493 1.121 . . . . 0.0 110.417 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.617 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -45.9 -39.76 9.16 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.472 1.108 . . . . 0.0 109.287 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . 0.456 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -66.1 -50.16 65.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 0.0 109.282 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 32.8 t -50.5 -40.58 18.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.117 . . . . 0.0 109.294 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -73.0 -59.81 2.53 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.446 1.091 . . . . 0.0 109.318 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.63 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -49.65 -32.07 6.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 109.259 -179.978 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 1.104 HD11 HD11 ' A' ' 45' ' ' LEU . 70.7 mt -75.98 -40.81 53.05 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 109.292 -179.956 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.91 -46.39 88.04 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.111 . . . . 0.0 109.323 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 15.2 mmt180 -61.89 -49.42 76.28 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.495 1.122 . . . . 0.0 110.309 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.649 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -48.3 -53.24 17.99 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.535 1.147 . . . . 0.0 109.277 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 2.6 t -48.79 -47.21 16.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 109.319 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . 0.429 ' O ' ' N ' ' A' ' 27' ' ' ALA . 15.5 mm-40 -57.79 -61.86 2.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 110.3 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . 0.777 HD13 ' HB3' ' A' ' 33' ' ' GLN . 36.3 mt -47.24 -45.12 23.37 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.109 . . . . 0.0 109.3 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' ASP . . . . . 0.702 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.4 OUTLIER -57.05 -34.93 68.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 109.297 179.989 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . 0.429 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -78.23 -26.84 47.51 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.533 1.146 . . . . 0.0 109.326 -180.0 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . 0.425 ' O ' ' CB ' ' A' ' 29' ' ' SER . 3.8 mm-40 -83.25 -1.33 52.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 110.284 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' SER . . . . . 0.425 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 2.7 p 79.55 5.36 2.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 109.974 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . 0.463 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 9.7 mtt-85 -88.24 55.99 3.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.115 . . . . 0.0 110.317 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 31' ' ' TYR . . . . . 0.584 ' HB3' HG23 ' A' ' 75' ' ' ILE . 27.4 m-85 -53.47 -37.33 62.56 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.127 . . . . 0.0 111.009 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 32' ' ' GLN . . . . . 0.426 ' HG2' HD22 ' A' ' 79' ' ' LEU . 0.0 OUTLIER -58.54 -17.98 25.86 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.477 1.111 . . . . 0.0 110.281 -179.985 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.777 ' HB3' HD13 ' A' ' 25' ' ' LEU . 6.8 mt-30 -106.48 -37.21 6.56 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.513 1.133 . . . . 0.0 110.282 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . 0.598 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -70.16 -19.9 63.17 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.437 1.086 . . . . 0.0 109.283 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . 0.657 HD11 ' HG3' ' A' ' 76' ' ' LYS . 2.6 tm? -68.75 -64.31 0.89 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.557 1.161 . . . . 0.0 109.291 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 36' ' ' VAL . . . . . 0.483 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 2.0 m -51.14 -49.73 27.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 109.329 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 37' ' ' CYS . . . . . 0.649 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 85.9 m -50.94 -58.45 6.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.447 1.092 . . . . 0.0 108.29 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 38' ' ' TYR . . . . . 0.91 ' O ' HD12 ' A' ' 42' ' ' ILE . 2.2 m-85 -51.77 -37.39 51.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.461 1.101 . . . . 0.0 110.968 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . 0.466 ' HG3' HD13 ' A' ' 35' ' ' LEU . 3.7 mm-40 -72.11 -40.9 67.81 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 110.299 -179.956 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 40' ' ' GLU . . . . . 0.63 ' HB2' HG21 ' A' ' 18' ' ' VAL . 2.3 mm-40 -57.23 -42.11 80.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 0.0 110.299 179.946 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 41' ' ' GLY . . . . . 0.543 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -70.32 -48.12 39.82 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.447 1.092 . . . . 0.0 110.933 -179.929 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 42' ' ' ILE . . . . . 0.91 HD12 ' O ' ' A' ' 38' ' ' TYR . 5.7 mt -53.38 -51.04 44.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.536 0.786 . . . . 0.0 109.288 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 5.0 t0 -56.14 -42.6 77.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 0.0 109.276 -179.967 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 44' ' ' MET . . . . . 0.984 ' O ' HG23 ' A' ' 48' ' ' VAL . 28.4 mtm -66.41 -46.61 75.97 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.509 1.13 . . . . 0.0 110.963 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 1.104 HD11 HD11 ' A' ' 19' ' ' LEU . 7.3 mt -61.67 -52.0 66.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.268 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 46' ' ' LEU . . . . . 0.416 ' C ' ' O ' ' A' ' 45' ' ' LEU . 6.9 mt -39.0 -58.52 1.1 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 109.3 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 4.7 mt-30 -58.15 -38.93 77.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.477 1.11 . . . . 0.0 110.328 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 48' ' ' VAL . . . . . 0.984 HG23 ' O ' ' A' ' 44' ' ' MET . 61.7 t -61.33 -52.52 60.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 109.288 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 49' ' ' LEU . . . . . 0.419 ' CD1' ' HA ' ' A' ' 58' ' ' ARG . 28.9 tp . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.277 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . 0.419 ' HA ' ' CD1' ' A' ' 49' ' ' LEU . 3.0 mtt180 . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 110.267 -0.272 . . . . 0.0 110.267 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.4 OUTLIER -57.25 -53.58 56.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.525 1.14 . . . . 0.0 108.306 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 67.8 t -57.67 -47.24 86.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.48 1.113 . . . . 0.0 109.304 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 61' ' ' LEU . . . . . 0.451 ' O ' ' N ' ' A' ' 64' ' ' LYS . 15.2 mt -57.14 -62.97 1.38 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.311 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 4.5 mtp180 -46.46 -32.94 3.61 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.446 1.091 . . . . 0.0 110.292 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -76.8 -33.12 58.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.439 1.087 . . . . 0.0 110.44 179.958 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . 0.54 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 1.4 mttm -76.19 -58.07 3.5 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 109.311 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.7 mt -45.16 -65.71 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.493 1.12 . . . . 0.0 109.275 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 54.0 p -52.2 -48.96 64.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 109.954 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -54.17 -26.59 36.17 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.518 1.136 . . . . 0.0 111.012 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 68' ' ' TYR . . . . . 0.581 ' CE2' HD13 ' A' ' 19' ' ' LEU . 27.6 m-85 -96.04 -14.79 22.68 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.54 0.788 . . . . 0.0 111.05 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 15.6 mtp -82.62 -35.9 26.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.124 . . . . 0.0 110.999 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 16.2 t70 -62.41 -49.53 75.11 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 109.298 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 4.6 tpt180 -59.83 -44.54 93.99 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 110.315 179.936 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -58.91 -57.74 11.74 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 109.252 -179.941 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 73' ' ' GLU . . . . . 0.41 ' O ' ' C ' ' A' ' 74' ' ' ASN . 0.8 OUTLIER -48.11 -66.4 0.41 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 0.0 110.348 179.984 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . 0.41 ' C ' ' O ' ' A' ' 73' ' ' GLU . 0.4 OUTLIER -39.61 -45.12 1.58 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.537 1.148 . . . . 0.0 109.342 179.974 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.702 HD11 ' OD1' ' A' ' 26' ' ' ASP . 54.5 mt -63.51 -62.36 1.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 109.282 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 76' ' ' LYS . . . . . 0.657 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.2 OUTLIER -46.42 -51.44 15.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.115 . . . . 0.0 109.323 179.97 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 77' ' ' LYS . . . . . 0.525 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -54.89 -31.46 59.93 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.509 1.131 . . . . 0.0 109.288 -179.962 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 78' ' ' TYR . . . . . 0.432 ' N ' ' O ' ' A' ' 75' ' ' ILE . 0.5 OUTLIER -86.84 -24.66 24.87 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 0.0 110.977 -179.967 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 79' ' ' LEU . . . . . 0.466 ' N ' ' O ' ' A' ' 75' ' ' ILE . 98.1 mt . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 0.0 109.303 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' SER . . . . . 0.6 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.956 -0.387 . . . . 0.0 109.956 . . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.401 ' O ' ' C ' ' A' ' 14' ' ' ALA . 1.3 m -45.41 -60.03 2.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 110.363 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.548 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -40.39 -39.24 0.94 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 109.295 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . 0.6 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -65.83 -52.99 45.86 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.453 1.095 . . . . 0.0 109.29 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 29.0 t -49.64 -40.42 15.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 109.326 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.66 -60.18 2.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.465 1.103 . . . . 0.0 109.31 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.639 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -49.04 -32.1 4.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 109.3 179.947 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 1.029 HD11 HD11 ' A' ' 45' ' ' LEU . 73.5 mt -76.24 -40.4 52.06 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.526 1.141 . . . . 0.0 109.327 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.51 -46.17 87.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.439 1.087 . . . . 0.0 109.299 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 15.1 mmt180 -61.85 -52.57 63.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 0.0 110.278 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.699 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -44.5 -58.75 2.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 0.0 109.321 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 2.8 t -41.74 -54.61 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.482 1.113 . . . . 0.0 109.312 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . 0.429 ' O ' ' N ' ' A' ' 27' ' ' ALA . 7.1 mm-40 -50.48 -62.5 1.55 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.504 1.128 . . . . 0.0 110.323 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . 0.717 HD13 ' HB3' ' A' ' 33' ' ' GLN . 32.9 mt -46.57 -45.42 18.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 0.0 109.322 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' ASP . . . . . 0.71 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.3 OUTLIER -56.3 -36.85 69.12 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.498 1.124 . . . . 0.0 109.264 -179.982 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . 0.429 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -76.63 -26.12 54.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 0.0 109.253 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . 0.409 ' O ' ' CB ' ' A' ' 29' ' ' SER . 4.3 mm-40 -83.39 -1.43 53.4 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.515 1.134 . . . . 0.0 110.273 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' SER . . . . . 0.409 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 2.7 p 78.41 6.92 2.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.537 1.148 . . . . 0.0 109.985 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . 0.462 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 4.3 mtt180 -89.78 54.85 2.98 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 0.0 110.27 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 31' ' ' TYR . . . . . 0.633 ' HB3' HG23 ' A' ' 75' ' ' ILE . 27.8 m-85 -52.93 -32.57 46.35 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.45 1.094 . . . . 0.0 110.955 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 32' ' ' GLN . . . . . 0.569 ' HG2' HD22 ' A' ' 79' ' ' LEU . 0.2 OUTLIER -61.64 -17.47 55.48 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 110.3 -179.977 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.717 ' HB3' HD13 ' A' ' 25' ' ' LEU . 7.7 mt-30 -108.47 -36.56 6.19 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.495 1.122 . . . . 0.0 110.248 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . 0.593 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -69.4 -20.74 63.81 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.487 1.117 . . . . 0.0 109.246 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . 0.667 HD11 ' HG3' ' A' ' 76' ' ' LYS . 2.8 tm? -69.27 -65.91 0.65 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 109.319 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 36' ' ' VAL . . . . . 0.488 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 2.0 m -49.02 -49.73 15.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 109.293 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 37' ' ' CYS . . . . . 0.699 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 76.9 m -51.5 -59.8 3.85 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 0.0 108.291 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 38' ' ' TYR . . . . . 0.927 ' O ' HD12 ' A' ' 42' ' ' ILE . 1.9 m-85 -49.66 -38.36 32.17 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.1 . . . . 0.0 110.965 -179.941 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . 0.476 ' HG3' HD13 ' A' ' 35' ' ' LEU . 5.2 mm-40 -71.72 -42.2 67.62 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.484 1.115 . . . . 0.0 110.315 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 40' ' ' GLU . . . . . 0.639 ' HB2' HG21 ' A' ' 18' ' ' VAL . 2.6 mm-40 -55.45 -41.95 73.6 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.145 . . . . 0.0 110.321 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 41' ' ' GLY . . . . . 0.605 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -72.19 -49.51 20.86 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.471 1.107 . . . . 0.0 110.98 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 42' ' ' ILE . . . . . 0.927 HD12 ' O ' ' A' ' 38' ' ' TYR . 4.8 mt -49.8 -51.97 14.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.482 0.754 . . . . 0.0 109.329 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 2.8 t0 -52.95 -46.56 68.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 109.348 179.937 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 44' ' ' MET . . . . . 0.89 ' O ' HG23 ' A' ' 48' ' ' VAL . 29.3 mtm -62.45 -51.22 68.37 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.517 1.135 . . . . 0.0 110.996 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 1.029 HD11 HD11 ' A' ' 19' ' ' LEU . 10.4 mt -57.06 -51.43 69.31 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.504 1.128 . . . . 0.0 109.342 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 46' ' ' LEU . . . . . 0.455 ' HA ' HD23 ' A' ' 46' ' ' LEU . 6.9 mt -39.26 -60.45 0.9 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.522 1.139 . . . . 0.0 109.285 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 2.9 mt-30 -56.44 -36.71 69.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 1.103 . . . . 0.0 110.322 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 48' ' ' VAL . . . . . 0.89 HG23 ' O ' ' A' ' 44' ' ' MET . 48.8 t -65.58 -51.84 58.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.463 1.102 . . . . 0.0 109.281 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 49' ' ' LEU . . . . . 0.601 HD11 ' NH1' ' A' ' 62' ' ' ARG . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.114 . . . . 0.0 109.247 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . 0.464 ' HG2' ' CD2' ' A' ' 49' ' ' LEU . 6.8 mtt180 . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 110.284 -0.265 . . . . 0.0 110.284 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -55.93 -49.97 72.01 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.109 . . . . 0.0 108.343 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 90.2 t -63.04 -47.83 90.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 109.281 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 61' ' ' LEU . . . . . 0.429 ' O ' ' N ' ' A' ' 64' ' ' LYS . 28.9 mt -55.17 -63.59 1.11 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.504 1.127 . . . . 0.0 109.308 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 62' ' ' ARG . . . . . 0.601 ' NH1' HD11 ' A' ' 49' ' ' LEU . 3.3 mtp85 -48.8 -30.55 5.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.112 . . . . 0.0 110.324 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -74.48 -31.08 62.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 110.437 179.945 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . 0.579 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 2.7 mttm -78.46 -53.62 7.05 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 109.271 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 5.8 mt -50.1 -66.04 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.308 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 90.8 p -49.44 -48.16 47.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.549 1.156 . . . . 0.0 109.996 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -54.4 -36.49 58.07 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.476 1.11 . . . . 0.0 110.958 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 68' ' ' TYR . . . . . 0.677 ' O ' HD11 ' A' ' 42' ' ' ILE . 30.0 m-85 -85.0 -14.05 48.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.463 0.743 . . . . 0.0 110.983 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 12.0 mtp -82.24 -44.31 16.48 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 1.129 . . . . 0.0 111.028 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 12.9 t70 -54.82 -55.09 33.95 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 109.302 179.958 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 71' ' ' ARG . . . . . 0.413 ' NE ' ' OD2' ' A' ' 26' ' ' ASP . 6.2 tpt180 -53.42 -52.7 58.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 110.302 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -51.49 -58.18 6.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.441 1.088 . . . . 0.0 109.251 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 73' ' ' GLU . . . . . 0.4 ' O ' ' C ' ' A' ' 74' ' ' ASN . 1.9 mt-10 -46.07 -65.53 0.53 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.494 1.121 . . . . 0.0 110.281 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . 0.4 ' C ' ' O ' ' A' ' 73' ' ' GLU . 1.6 m-20 -40.3 -47.36 2.48 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 1.138 . . . . 0.0 109.339 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.71 HD11 ' OD1' ' A' ' 26' ' ' ASP . 53.2 mt -61.06 -62.15 1.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.491 1.12 . . . . 0.0 109.333 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 76' ' ' LYS . . . . . 0.667 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.0 OUTLIER -46.48 -52.42 13.26 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.489 1.118 . . . . 0.0 109.281 179.974 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 77' ' ' LYS . . . . . 0.534 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -54.26 -30.77 51.66 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.113 . . . . 0.0 109.272 -179.982 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 78' ' ' TYR . . . . . 0.428 ' N ' ' O ' ' A' ' 75' ' ' ILE . 0.6 OUTLIER -88.41 -21.73 24.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.452 1.095 . . . . 0.0 111.016 179.987 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 79' ' ' LEU . . . . . 0.569 HD22 ' HG2' ' A' ' 32' ' ' GLN . 97.0 mt . . . . . 0 C--N 1.324 -0.528 0 O-C-N 124.552 1.157 . . . . 0.0 109.306 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' SER . . . . . 0.504 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 110.031 -0.359 . . . . 0.0 110.031 . . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.416 ' O ' ' N ' ' A' ' 16' ' ' VAL . 18.4 m -50.62 -56.45 11.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 110.385 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.533 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -42.36 -38.75 1.94 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.531 1.144 . . . . 0.0 109.27 -179.954 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . 0.556 ' HB2' ' CB ' ' A' ' 44' ' ' MET . . . -68.03 -48.06 66.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.563 1.164 . . . . 0.0 109.269 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.416 ' N ' ' O ' ' A' ' 13' ' ' THR . 35.3 t -54.47 -40.45 49.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.537 1.148 . . . . 0.0 109.286 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.71 -60.47 2.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 109.31 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.655 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -49.85 -36.25 11.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.514 1.133 . . . . 0.0 109.271 -179.996 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 1.048 HD11 HD11 ' A' ' 45' ' ' LEU . 36.1 mt -70.51 -40.97 73.2 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.47 1.106 . . . . 0.0 109.31 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.16 -51.54 67.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.539 1.149 . . . . 0.0 109.304 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 5.8 mmt85 -57.15 -48.83 77.73 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 110.321 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.409 ' HB2' ' HB2' ' A' ' 37' ' ' CYS . . . -45.2 -60.41 2.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.452 1.095 . . . . 0.0 109.301 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 66.2 t -40.47 -55.9 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 0.0 109.3 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 17.5 mt-10 -48.85 -56.55 8.42 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.47 1.106 . . . . 0.0 110.311 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . 0.85 HD13 ' HB3' ' A' ' 33' ' ' GLN . 32.1 mt -54.4 -41.15 68.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.46 1.1 . . . . 0.0 109.323 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' ASP . . . . . 0.469 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.5 OUTLIER -60.79 -30.5 70.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 0.0 109.298 -179.996 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -86.96 -23.19 25.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 0.0 109.324 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . 0.411 ' O ' ' CB ' ' A' ' 29' ' ' SER . 3.0 mm-40 -84.8 -0.95 55.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.461 1.1 . . . . 0.0 110.323 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' SER . . . . . 0.411 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 2.5 p 78.35 1.21 2.66 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.54 1.15 . . . . 0.0 110.027 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . 0.468 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 2.7 mtt180 -84.01 58.25 4.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.115 . . . . 0.0 110.298 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 31' ' ' TYR . . . . . 0.47 ' HB3' HG23 ' A' ' 75' ' ' ILE . 26.3 m-85 -53.58 -43.88 68.89 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 0.0 110.999 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 32' ' ' GLN . . . . . 0.482 ' HA ' HD13 ' A' ' 79' ' ' LEU . 0.0 OUTLIER -53.17 -19.86 3.39 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 110.28 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.85 ' HB3' HD13 ' A' ' 25' ' ' LEU . 1.5 mt-30 -103.17 -47.63 4.27 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.556 1.16 . . . . 0.0 110.309 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . 0.596 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -56.36 -31.56 63.91 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.124 . . . . 0.0 109.319 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . 0.672 HD11 ' HG3' ' A' ' 76' ' ' LYS . 3.1 tm? -66.7 -56.78 9.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.132 . . . . 0.0 109.32 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 36' ' ' VAL . . . . . 0.443 HG23 ' O ' ' A' ' 32' ' ' GLN . 30.3 t -51.05 -54.54 10.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.127 . . . . 0.0 109.292 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 37' ' ' CYS . . . . . 0.409 ' HB2' ' HB2' ' A' ' 22' ' ' ALA . 82.1 m -53.34 -55.51 24.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 0.0 108.305 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 38' ' ' TYR . . . . . 0.769 ' O ' HD12 ' A' ' 42' ' ' ILE . 1.8 m-85 -48.75 -45.62 40.0 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 110.969 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 34.2 mm-40 -58.4 -48.62 80.05 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.128 . . . . 0.0 110.299 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 40' ' ' GLU . . . . . 0.655 ' HB2' HG21 ' A' ' 18' ' ' VAL . 0.8 OUTLIER -53.36 -48.98 68.09 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.476 1.11 . . . . 0.0 110.291 179.994 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 41' ' ' GLY . . . . . 0.561 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -60.73 -52.59 51.53 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.505 1.128 . . . . 0.0 110.971 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 42' ' ' ILE . . . . . 0.769 HD12 ' O ' ' A' ' 38' ' ' TYR . 4.8 mt -51.51 -55.2 9.24 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.516 0.774 . . . . 0.0 109.296 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -49.66 -49.69 46.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 0.0 109.255 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 44' ' ' MET . . . . . 0.928 ' O ' HG23 ' A' ' 48' ' ' VAL . 30.3 mtm -59.05 -53.89 53.26 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.516 1.135 . . . . 0.0 111.037 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 1.048 HD11 HD11 ' A' ' 19' ' ' LEU . 11.3 mt -53.5 -52.75 58.59 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.479 1.112 . . . . 0.0 109.302 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 46' ' ' LEU . . . . . 0.46 ' HA ' HD23 ' A' ' 46' ' ' LEU . 6.8 mt -39.59 -60.96 0.88 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.517 1.136 . . . . 0.0 109.271 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 1.9 mt-30 -56.41 -34.97 67.27 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.432 1.083 . . . . 0.0 110.25 -179.927 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 48' ' ' VAL . . . . . 0.928 HG23 ' O ' ' A' ' 44' ' ' MET . 39.9 t -67.87 -64.19 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.441 1.088 . . . . 0.0 109.289 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 49' ' ' LEU . . . . . 0.647 HD23 ' HA ' ' A' ' 58' ' ' ARG . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.117 . . . . 0.0 109.293 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . 0.647 ' HA ' HD23 ' A' ' 49' ' ' LEU . 4.8 mtp85 . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 110.33 -0.248 . . . . 0.0 110.33 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 1.8 t -53.13 -55.57 23.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.439 1.087 . . . . 0.0 108.299 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . 0.412 ' O ' ' HB ' ' A' ' 63' ' ' THR . 69.2 t -61.99 -56.33 18.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.115 . . . . 0.0 109.305 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 61' ' ' LEU . . . . . 0.516 HD13 ' HA ' ' A' ' 49' ' ' LEU . 15.0 mt -45.64 -65.77 0.5 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.474 1.109 . . . . 0.0 109.276 -179.95 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 78.1 mtt180 -47.49 -32.06 4.86 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.472 1.107 . . . . 0.0 110.267 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 63' ' ' THR . . . . . 0.412 ' HB ' ' O ' ' A' ' 60' ' ' VAL . 1.0 OUTLIER -76.77 -31.49 57.07 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.507 1.129 . . . . 0.0 110.374 -179.962 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . 0.504 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 2.2 mtmp? -78.23 -55.39 5.3 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.488 1.118 . . . . 0.0 109.29 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.9 mt -45.86 -66.9 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.477 1.11 . . . . 0.0 109.313 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 2.5 t -50.81 -44.58 59.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 110.009 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -54.18 -36.61 57.28 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.555 1.16 . . . . 0.0 111.063 179.955 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 68' ' ' TYR . . . . . 0.65 ' CE2' HD13 ' A' ' 19' ' ' LEU . 51.2 m-85 -87.37 -9.7 54.08 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.49 0.759 . . . . 0.0 111.003 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 9.5 mtp -86.95 -46.64 9.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.145 . . . . 0.0 111.033 179.956 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 51.0 t0 -57.97 -45.7 86.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 109.276 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 6.6 tpt180 -64.64 -50.91 65.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.466 1.104 . . . . 0.0 110.294 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 72' ' ' ALA . . . . . 0.502 ' HB1' HD22 ' A' ' 35' ' ' LEU . . . -56.72 -53.23 60.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.496 1.122 . . . . 0.0 109.249 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 73' ' ' GLU . . . . . . . . . . . . . 4.0 mt-10 -47.99 -67.95 0.23 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.138 . . . . 0.0 110.263 -179.945 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -39.52 -43.76 1.32 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.497 1.123 . . . . 0.0 109.282 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.591 HG21 ' HB2' ' A' ' 35' ' ' LEU . 34.0 mt -65.0 -57.55 10.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 109.291 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 76' ' ' LYS . . . . . 0.672 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.3 OUTLIER -49.33 -51.34 35.06 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 109.329 179.981 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 77' ' ' LYS . . . . . 0.447 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -55.2 -27.48 46.28 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.45 1.094 . . . . 0.0 109.258 -179.974 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 78' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -91.36 -23.1 20.18 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 110.978 -179.967 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 79' ' ' LEU . . . . . 0.482 HD13 ' HA ' ' A' ' 32' ' ' GLN . 94.4 mt . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.281 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' SER . . . . . 0.518 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.9 OUTLIER . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 109.948 -0.39 . . . . 0.0 109.948 . . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 3.2 m -44.67 -54.69 5.94 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.527 1.142 . . . . 0.0 110.407 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.484 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -42.84 -40.99 3.1 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.143 . . . . 0.0 109.325 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . 0.518 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -63.89 -52.77 58.4 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 109.314 179.936 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 27.9 t -48.82 -40.17 11.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.138 . . . . 0.0 109.276 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.93 -60.55 2.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.131 . . . . 0.0 109.294 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.601 HG11 ' N ' ' A' ' 41' ' ' GLY . 0.3 OUTLIER -50.01 -30.22 6.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.553 1.158 . . . . 0.0 109.334 -179.979 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.993 HD11 HD11 ' A' ' 45' ' ' LEU . 72.7 mt -76.97 -40.39 47.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.547 1.155 . . . . 0.0 109.335 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.88 -47.31 85.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.543 1.152 . . . . 0.0 109.297 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . 0.522 ' NH2' HD11 ' A' ' 25' ' ' LEU . 0.1 OUTLIER -61.05 -53.94 51.0 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.46 1.1 . . . . 0.0 110.278 -179.972 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.652 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -42.27 -59.03 1.95 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.123 . . . . 0.0 109.283 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 3.0 t -41.93 -54.29 0.67 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.532 1.145 . . . . 0.0 109.283 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . 0.444 ' O ' ' N ' ' A' ' 27' ' ' ALA . 79.7 mm-40 -51.71 -62.39 1.66 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.126 . . . . 0.0 110.292 -179.95 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . 0.709 HD13 ' HB3' ' A' ' 33' ' ' GLN . 43.0 mt -45.8 -45.17 14.64 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.503 1.127 . . . . 0.0 109.3 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' ASP . . . . . 0.762 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.3 OUTLIER -57.05 -37.63 72.08 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.484 1.115 . . . . 0.0 109.301 -179.991 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . 0.444 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -76.9 -25.21 52.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.142 . . . . 0.0 109.308 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . 0.42 ' O ' ' CB ' ' A' ' 29' ' ' SER . 2.7 mm-40 -84.26 -0.72 53.43 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.526 1.141 . . . . 0.0 110.303 179.95 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' SER . . . . . 0.42 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 3.0 p 79.16 3.16 2.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.539 1.15 . . . . 0.0 110.023 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . 0.464 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 0.5 OUTLIER -87.43 61.28 6.52 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 110.276 -179.969 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 31' ' ' TYR . . . . . 0.61 ' HB3' HG23 ' A' ' 75' ' ' ILE . 29.1 m-85 -58.71 -36.83 74.89 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.122 . . . . 0.0 111.031 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -57.88 -19.66 31.11 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 110.328 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.709 ' HB3' HD13 ' A' ' 25' ' ' LEU . 13.6 mt-30 -105.22 -37.62 6.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.546 1.154 . . . . 0.0 110.261 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . 0.608 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -68.39 -20.24 64.67 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.141 . . . . 0.0 109.307 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . 0.624 HD11 ' HG3' ' A' ' 76' ' ' LYS . 2.2 tm? -69.31 -66.2 0.61 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.119 . . . . 0.0 109.318 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 36' ' ' VAL . . . . . 0.478 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 2.0 m -48.88 -49.28 15.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 109.339 179.948 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 37' ' ' CYS . . . . . 0.652 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 75.5 m -52.26 -60.02 3.71 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.514 1.134 . . . . 0.0 108.291 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 38' ' ' TYR . . . . . 0.942 ' O ' HD12 ' A' ' 42' ' ' ILE . 1.9 m-85 -49.21 -39.01 28.18 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 0.0 111.027 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . 0.447 ' HG3' HD13 ' A' ' 35' ' ' LEU . 3.5 mm-40 -73.03 -38.84 66.39 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.561 1.163 . . . . 0.0 110.263 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 40' ' ' GLU . . . . . 0.553 ' HB2' HG21 ' A' ' 18' ' ' VAL . 2.5 mm-40 -56.66 -42.77 79.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.14 . . . . 0.0 110.337 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 41' ' ' GLY . . . . . 0.601 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -72.96 -43.26 41.66 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.496 1.122 . . . . 0.0 111.022 179.966 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 42' ' ' ILE . . . . . 0.942 HD12 ' O ' ' A' ' 38' ' ' TYR . 4.6 mt -56.23 -54.19 30.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.5 0.765 . . . . 0.0 109.3 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 8.5 t0 -54.61 -39.55 68.0 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.538 1.149 . . . . 0.0 109.321 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 44' ' ' MET . . . . . 0.827 ' O ' HG23 ' A' ' 48' ' ' VAL . 33.9 mtm -69.82 -45.61 67.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.45 1.093 . . . . 0.0 110.964 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.993 HD11 HD11 ' A' ' 19' ' ' LEU . 5.0 mt -63.24 -49.09 75.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.452 1.095 . . . . 0.0 109.292 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 46' ' ' LEU . . . . . 0.465 ' HA ' HD23 ' A' ' 46' ' ' LEU . 6.7 mt -39.51 -57.58 1.43 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.478 1.111 . . . . 0.0 109.295 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 4.9 mt-30 -58.35 -38.25 76.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 110.343 179.944 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 48' ' ' VAL . . . . . 0.827 HG23 ' O ' ' A' ' 44' ' ' MET . 60.4 t -63.21 -50.11 80.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 0.0 109.333 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 49' ' ' LEU . . . . . 0.88 HD11 ' HG3' ' A' ' 62' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 109.276 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . 0.468 ' HG2' ' CD2' ' A' ' 49' ' ' LEU . 5.1 mtt-85 . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 110.315 -0.254 . . . . 0.0 110.315 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -57.05 -51.71 68.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 0.0 108.354 179.943 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . 0.404 ' O ' ' HB ' ' A' ' 63' ' ' THR . 95.0 t -59.69 -53.92 41.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.12 . . . . 0.0 109.314 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 61' ' ' LEU . . . . . 0.469 HD13 ' HA ' ' A' ' 49' ' ' LEU . 57.6 mt -51.61 -61.56 2.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.358 179.953 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 62' ' ' ARG . . . . . 0.88 ' HG3' HD11 ' A' ' 49' ' ' LEU . 4.8 mtt180 -47.72 -31.1 4.39 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 110.295 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 63' ' ' THR . . . . . 0.404 ' HB ' ' O ' ' A' ' 60' ' ' VAL . 1.0 OUTLIER -77.09 -31.73 56.17 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 110.406 -179.993 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . 0.594 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 4.2 mttm -78.0 -58.0 3.49 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 109.323 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 5.5 mt -46.77 -65.31 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.109 . . . . 0.0 109.255 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 11.8 t -52.54 -47.63 66.62 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 0.0 110.01 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -55.8 -20.98 27.99 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.463 1.102 . . . . 0.0 111.023 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 68' ' ' TYR . . . . . 0.776 ' O ' HD11 ' A' ' 42' ' ' ILE . 26.2 m-85 -102.48 -9.56 20.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 0.758 . . . . 0.0 111.004 179.97 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 20.7 mtp -87.0 -39.44 15.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 110.957 -179.949 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 11.3 t0 -59.72 -51.31 70.34 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.547 1.154 . . . . 0.0 109.266 -179.961 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 11.9 tpt180 -58.37 -48.08 81.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 0.0 110.33 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -54.36 -51.68 64.03 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 0.0 109.327 179.927 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 73' ' ' GLU . . . . . 0.409 ' O ' ' C ' ' A' ' 74' ' ' ASN . 1.9 mt-10 -52.64 -65.95 0.47 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.114 . . . . 0.0 110.335 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . 0.409 ' C ' ' O ' ' A' ' 73' ' ' GLU . 1.7 m-20 -39.52 -45.61 1.6 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 0.0 109.302 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.762 HD11 ' OD1' ' A' ' 26' ' ' ASP . 53.1 mt -63.09 -63.44 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 109.301 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 76' ' ' LYS . . . . . 0.624 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.1 OUTLIER -45.36 -53.04 9.11 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.505 1.128 . . . . 0.0 109.27 -179.985 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 77' ' ' LYS . . . . . 0.514 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -53.1 -33.47 52.35 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.532 1.145 . . . . 0.0 109.286 -179.964 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 78' ' ' TYR . . . . . 0.434 ' N ' ' O ' ' A' ' 75' ' ' ILE . 0.6 OUTLIER -85.45 -24.17 27.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 111.023 179.987 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 79' ' ' LEU . . . . . 0.48 ' N ' ' O ' ' A' ' 75' ' ' ILE . 99.2 mt . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.579 1.174 . . . . 0.0 109.276 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' SER . . . . . 0.573 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.964 -0.384 . . . . 0.0 109.964 . . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.41 ' O ' ' N ' ' A' ' 16' ' ' VAL . 1.1 m -52.37 -62.85 1.38 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.464 1.102 . . . . 0.0 110.397 -179.944 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.65 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -40.65 -37.21 0.7 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.291 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . 0.573 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -67.78 -52.85 32.44 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 109.318 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.544 HG23 ' O ' ' A' ' 12' ' ' SER . 33.5 t -48.8 -39.98 11.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.564 1.165 . . . . 0.0 109.255 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -73.39 -59.68 2.6 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.55 1.156 . . . . 0.0 109.282 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.538 HG11 ' N ' ' A' ' 41' ' ' GLY . 0.3 OUTLIER -49.74 -30.05 5.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.33 -179.992 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 1.069 HD11 HD11 ' A' ' 45' ' ' LEU . 85.9 mt -78.68 -40.69 33.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 109.305 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.36 -45.71 93.25 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.119 . . . . 0.0 109.338 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.36 -53.74 43.97 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.132 . . . . 0.0 110.288 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.626 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -40.82 -59.0 1.52 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.504 1.128 . . . . 0.0 109.283 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 54.1 t -41.6 -51.11 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.554 1.159 . . . . 0.0 109.313 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . 0.444 ' O ' ' N ' ' A' ' 27' ' ' ALA . 15.6 mt-10 -53.0 -62.12 1.86 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.522 1.139 . . . . 0.0 110.285 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . 0.782 HD13 ' HB3' ' A' ' 33' ' ' GLN . 41.5 mt -48.06 -42.56 28.95 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.525 1.14 . . . . 0.0 109.326 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' ASP . . . . . 0.713 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.4 OUTLIER -59.67 -33.27 71.34 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.526 1.141 . . . . 0.0 109.32 179.99 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . 0.444 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -83.52 -23.09 32.24 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.134 . . . . 0.0 109.28 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . 0.421 ' O ' ' CB ' ' A' ' 29' ' ' SER . 2.4 mm-40 -84.66 -1.25 55.84 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.574 1.171 . . . . 0.0 110.301 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' SER . . . . . 0.421 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 3.2 p 79.07 3.83 2.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.438 1.086 . . . . 0.0 110.006 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . 0.46 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 2.5 mtt180 -88.09 54.35 3.05 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.448 1.093 . . . . 0.0 110.222 -179.955 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 31' ' ' TYR . . . . . 0.474 ' HB3' HG23 ' A' ' 75' ' ' ILE . 29.2 m-85 -51.36 -36.54 43.62 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.556 1.16 . . . . 0.0 111.02 179.944 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 32' ' ' GLN . . . . . 0.445 ' HG2' HD22 ' A' ' 79' ' ' LEU . 0.0 OUTLIER -60.07 -17.64 40.96 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.55 1.156 . . . . 0.0 110.328 179.986 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.782 ' HB3' HD13 ' A' ' 25' ' ' LEU . 9.5 mt-30 -105.86 -37.66 6.61 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.447 1.092 . . . . 0.0 110.327 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . 0.57 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -69.36 -18.03 63.75 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.467 1.105 . . . . 0.0 109.273 -179.967 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . 0.697 HD11 ' HG3' ' A' ' 76' ' ' LYS . 2.9 tm? -71.02 -64.12 0.97 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.28 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 36' ' ' VAL . . . . . 0.491 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 1.6 m -50.07 -49.81 21.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.272 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 37' ' ' CYS . . . . . 0.626 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 81.2 m -52.65 -57.23 10.71 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.118 . . . . 0.0 108.303 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 38' ' ' TYR . . . . . 0.57 ' CD2' ' O ' ' A' ' 34' ' ' ALA . 1.0 OUTLIER -49.93 -43.06 49.64 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.097 . . . . 0.0 110.98 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . 0.468 ' HG3' HD13 ' A' ' 35' ' ' LEU . 3.7 mm-40 -69.7 -39.83 76.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 110.321 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 40' ' ' GLU . . . . . 0.532 ' CB ' HG21 ' A' ' 18' ' ' VAL . 3.3 mm-40 -54.98 -42.06 71.98 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 1.143 . . . . 0.0 110.312 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 41' ' ' GLY . . . . . 0.538 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -72.43 -45.88 35.59 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.549 1.155 . . . . 0.0 110.981 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 42' ' ' ILE . . . . . 0.567 HD12 ' O ' ' A' ' 38' ' ' TYR . 6.3 mt -52.48 -56.34 7.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.456 0.739 . . . . 0.0 109.344 179.955 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -51.16 -42.35 60.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.521 1.138 . . . . 0.0 109.292 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 44' ' ' MET . . . . . 0.827 ' O ' HG23 ' A' ' 48' ' ' VAL . 30.8 mtm -66.89 -48.49 68.55 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.111 . . . . 0.0 111.017 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 1.069 HD11 HD11 ' A' ' 19' ' ' LEU . 6.8 mt -59.94 -52.04 67.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 109.291 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 46' ' ' LEU . . . . . 0.479 ' HA ' HD23 ' A' ' 46' ' ' LEU . 6.8 mt -39.37 -57.26 1.43 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.145 . . . . 0.0 109.317 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 1.8 mt-30 -59.23 -38.54 80.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.127 . . . . 0.0 110.277 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 48' ' ' VAL . . . . . 0.827 HG23 ' O ' ' A' ' 44' ' ' MET . 91.5 t -62.4 -50.79 78.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.323 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 49' ' ' LEU . . . . . 0.695 HD11 ' HG3' ' A' ' 62' ' ' ARG . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.133 . . . . 0.0 109.309 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.307 -0.257 . . . . 0.0 110.307 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -58.14 -55.97 28.04 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.558 1.161 . . . . 0.0 108.295 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 97.4 t -54.93 -52.53 42.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.314 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 61' ' ' LEU . . . . . 0.589 HD13 ' HA ' ' A' ' 49' ' ' LEU . 34.6 mt -52.93 -64.25 0.88 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.504 1.127 . . . . 0.0 109.321 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 62' ' ' ARG . . . . . 0.695 ' HG3' HD11 ' A' ' 49' ' ' LEU . 9.9 mtp180 -46.94 -32.38 3.81 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 110.311 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -77.54 -32.6 54.04 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 110.435 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . 0.587 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 5.0 mtmt -77.93 -58.62 3.16 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.548 1.155 . . . . 0.0 109.301 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.7 mt -45.57 -64.59 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.457 1.098 . . . . 0.0 109.26 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 46.2 t -51.06 -52.66 41.18 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 109.986 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -50.7 -32.96 25.98 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.502 1.126 . . . . 0.0 111.003 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 68' ' ' TYR . . . . . 0.587 ' CD2' ' O ' ' A' ' 64' ' ' LYS . 36.9 m-85 -89.84 -18.44 26.21 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 0.762 . . . . 0.0 110.977 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 6.4 mtp -76.65 -38.4 54.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.455 1.097 . . . . 0.0 111.029 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 12.7 t70 -63.74 -55.31 24.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 109.308 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 2.6 tpt180 -53.17 -37.77 62.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.464 1.103 . . . . 0.0 110.288 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -67.41 -59.65 3.22 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.128 . . . . 0.0 109.298 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 73' ' ' GLU . . . . . 0.415 ' O ' ' C ' ' A' ' 74' ' ' ASN . 3.5 mt-10 -42.4 -68.18 0.21 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.462 1.101 . . . . 0.0 110.276 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . 0.415 ' C ' ' O ' ' A' ' 73' ' ' GLU . 0.4 OUTLIER -38.53 -51.65 1.6 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 109.303 -179.974 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.713 HD11 ' OD1' ' A' ' 26' ' ' ASP . 51.4 mt -56.69 -65.0 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 0.0 109.307 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 76' ' ' LYS . . . . . 0.697 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.0 OUTLIER -41.96 -55.34 3.17 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.119 . . . . 0.0 109.34 179.957 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 77' ' ' LYS . . . . . 0.425 ' N ' ' HE2' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -51.56 -45.24 62.99 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.53 1.144 . . . . 0.0 109.322 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 78' ' ' TYR . . . . . 0.422 ' CE2' HD23 ' A' ' 79' ' ' LEU . 1.5 t80 -69.54 -30.18 67.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 111.028 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 79' ' ' LEU . . . . . 0.446 ' N ' ' O ' ' A' ' 75' ' ' ILE . 83.9 mt . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.277 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' SER . . . . . 0.511 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 110.003 -0.369 . . . . 0.0 110.003 . . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.439 ' O ' ' N ' ' A' ' 16' ' ' VAL . 7.7 m -42.26 -58.62 2.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.146 . . . . 0.0 110.393 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.563 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -40.12 -40.68 1.13 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.488 1.118 . . . . 0.0 109.295 -179.961 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . 0.511 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -68.33 -49.16 62.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.483 1.115 . . . . 0.0 109.353 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.439 ' N ' ' O ' ' A' ' 13' ' ' THR . 29.3 t -53.22 -40.22 37.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 0.0 109.301 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.28 -60.6 2.15 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 1.131 . . . . 0.0 109.273 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.609 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -49.72 -35.74 10.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 109.316 -179.995 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 1.047 HD11 HD11 ' A' ' 45' ' ' LEU . 42.2 mt -70.94 -41.5 71.04 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.119 . . . . 0.0 109.263 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.21 -49.07 78.65 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 109.328 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 12.9 mmt180 -59.19 -54.22 49.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 110.302 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.655 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -41.99 -61.03 1.23 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.299 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' VAL . . . . . 0.406 ' C ' ' O ' ' A' ' 22' ' ' ALA . 3.1 t -39.53 -56.39 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.102 . . . . 0.0 109.315 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 72.7 mm-40 -49.93 -59.91 3.42 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.456 1.098 . . . . 0.0 110.277 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . 0.697 HD13 ' HB3' ' A' ' 33' ' ' GLN . 32.6 mt -48.41 -44.0 34.57 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 109.298 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' ASP . . . . . 0.741 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.5 OUTLIER -58.47 -35.68 72.55 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.548 1.155 . . . . 0.0 109.319 179.967 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -80.46 -25.67 38.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 109.315 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.9 mm-40 -85.14 3.44 39.03 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 110.339 179.941 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 1.6 p 74.25 2.97 4.27 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.144 . . . . 0.0 110.019 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . 0.495 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 41.2 mtt85 -85.42 58.01 4.79 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 0.0 110.289 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 31' ' ' TYR . . . . . 0.526 ' HB3' HG23 ' A' ' 75' ' ' ILE . 26.3 m-85 -56.1 -40.85 74.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 111.006 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -54.94 -18.99 5.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.453 1.096 . . . . 0.0 110.243 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.697 ' HB3' HD13 ' A' ' 25' ' ' LEU . 6.3 mt-30 -105.24 -37.95 6.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.575 1.172 . . . . 0.0 110.315 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . 0.601 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -68.07 -22.68 64.91 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.114 . . . . 0.0 109.294 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . 0.654 HD11 ' HG3' ' A' ' 76' ' ' LYS . 2.5 tm? -66.16 -65.06 0.73 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.534 1.146 . . . . 0.0 109.309 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 36' ' ' VAL . . . . . 0.481 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 1.9 m -51.96 -49.43 37.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.461 1.101 . . . . 0.0 109.282 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 37' ' ' CYS . . . . . 0.655 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 75.2 m -51.11 -57.54 8.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 1.14 . . . . 0.0 108.312 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 38' ' ' TYR . . . . . 0.905 ' O ' HD12 ' A' ' 42' ' ' ILE . 2.6 m-85 -53.12 -39.05 63.16 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.547 1.154 . . . . 0.0 111.044 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . 0.472 ' HG3' HD13 ' A' ' 35' ' ' LEU . 4.7 mm-40 -69.24 -43.87 73.14 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 110.322 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 40' ' ' GLU . . . . . 0.609 ' HB2' HG21 ' A' ' 18' ' ' VAL . 1.2 mt-10 -54.99 -43.86 73.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 0.0 110.341 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 41' ' ' GLY . . . . . 0.524 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -67.96 -53.33 23.5 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.544 1.152 . . . . 0.0 111.029 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 42' ' ' ILE . . . . . 0.905 HD12 ' O ' ' A' ' 38' ' ' TYR . 6.0 mt -48.92 -56.34 2.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.535 0.785 . . . . 0.0 109.345 179.954 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -49.87 -46.9 51.99 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.551 1.157 . . . . 0.0 109.332 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 44' ' ' MET . . . . . 0.776 ' O ' HG23 ' A' ' 48' ' ' VAL . 31.8 mtm -62.39 -53.4 55.58 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.539 1.15 . . . . 0.0 110.971 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 1.047 HD11 HD11 ' A' ' 19' ' ' LEU . 7.7 mt -54.53 -51.87 63.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.311 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 46' ' ' LEU . . . . . 0.527 HD23 ' HA ' ' A' ' 46' ' ' LEU . 7.1 mt -39.76 -58.4 1.35 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 109.29 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 4.4 mt-30 -58.57 -36.97 74.8 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.474 1.109 . . . . 0.0 110.293 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 48' ' ' VAL . . . . . 0.776 HG23 ' O ' ' A' ' 44' ' ' MET . 67.3 t -64.71 -53.53 41.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.52 1.138 . . . . 0.0 109.334 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 49' ' ' LEU . . . . . 0.774 HD11 ' HG3' ' A' ' 62' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 109.289 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . 0.472 ' HG2' ' CD2' ' A' ' 49' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 110.307 -0.257 . . . . 0.0 110.307 . . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.4 OUTLIER -58.11 -53.38 58.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.441 1.088 . . . . 0.0 108.298 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . 0.414 ' O ' ' HB ' ' A' ' 63' ' ' THR . 87.7 t -57.95 -52.11 62.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.519 1.137 . . . . 0.0 109.287 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 61' ' ' LEU . . . . . 0.44 ' O ' ' N ' ' A' ' 64' ' ' LYS . 14.2 mt -50.66 -60.23 3.25 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.528 1.142 . . . . 0.0 109.287 -179.947 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 62' ' ' ARG . . . . . 0.774 ' HG3' HD11 ' A' ' 49' ' ' LEU . 8.9 mtp180 -49.2 -29.39 5.53 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.513 1.133 . . . . 0.0 110.295 179.945 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 63' ' ' THR . . . . . 0.414 ' HB ' ' O ' ' A' ' 60' ' ' VAL . 0.9 OUTLIER -79.01 -28.78 43.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 110.399 -179.994 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . 0.588 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 0.8 OUTLIER -81.74 -53.95 5.78 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.154 . . . . 0.0 109.264 -179.953 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 65' ' ' ILE . . . . . 0.493 HG23 HG23 ' A' ' 42' ' ' ILE . 5.3 mt -48.37 -65.32 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 109.333 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 30.0 t -52.25 -46.2 65.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.984 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -55.14 -33.56 57.83 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.567 1.167 . . . . 0.0 110.956 -179.959 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 68' ' ' TYR . . . . . 0.826 ' O ' HD11 ' A' ' 42' ' ' ILE . 34.7 m-85 -89.89 -8.34 52.1 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 0.755 . . . . 0.0 111.018 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 5.7 mtp -88.33 -39.24 14.51 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.488 1.118 . . . . 0.0 110.998 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 14.7 t0 -64.19 -42.32 96.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 109.355 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 11.7 tpt180 -64.39 -45.37 87.97 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.475 1.109 . . . . 0.0 110.331 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -58.37 -52.4 65.76 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.494 1.121 . . . . 0.0 109.298 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 73' ' ' GLU . . . . . 0.419 ' O ' ' C ' ' A' ' 74' ' ' ASN . 4.5 mt-10 -50.79 -67.91 0.21 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 110.296 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . 0.419 ' C ' ' O ' ' A' ' 73' ' ' GLU . 0.4 OUTLIER -39.13 -41.97 0.89 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 109.343 179.982 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.741 HD11 ' OD1' ' A' ' 26' ' ' ASP . 42.7 mt -66.16 -63.27 0.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 109.289 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 76' ' ' LYS . . . . . 0.654 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.6 OUTLIER -46.64 -50.85 17.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.108 . . . . 0.0 109.33 179.995 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 77' ' ' LYS . . . . . 0.5 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -55.28 -30.89 61.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 109.308 179.989 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 78' ' ' TYR . . . . . 0.438 ' N ' ' O ' ' A' ' 75' ' ' ILE . 0.4 OUTLIER -87.64 -24.41 23.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 0.0 111.04 179.961 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 79' ' ' LEU . . . . . 0.462 ' N ' ' O ' ' A' ' 75' ' ' ILE . 96.4 mt . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' SER . . . . . 0.709 ' O ' HG23 ' A' ' 16' ' ' VAL . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.94 -0.392 . . . . 0.0 109.94 . . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.2 m -59.27 -60.6 3.6 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.492 1.12 . . . . 0.0 110.392 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.531 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -41.77 -38.86 1.57 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.278 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . 0.461 ' HB2' ' CB ' ' A' ' 44' ' ' MET . . . -65.64 -51.41 59.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 0.0 109.28 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.709 HG23 ' O ' ' A' ' 12' ' ' SER . 34.1 t -50.53 -40.06 18.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.451 1.094 . . . . 0.0 109.332 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.81 -59.73 2.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.445 1.09 . . . . 0.0 109.315 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.597 HG11 ' N ' ' A' ' 41' ' ' GLY . 0.3 OUTLIER -49.65 -31.8 6.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 0.0 109.283 -179.968 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 1.036 HD11 HD11 ' A' ' 45' ' ' LEU . 73.4 mt -76.6 -40.05 50.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.425 1.078 . . . . 0.0 109.284 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.74 -46.07 87.0 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 109.28 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 9.1 mmt180 -62.08 -51.57 67.4 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.474 1.109 . . . . 0.0 110.319 179.958 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.633 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -43.86 -56.25 4.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.104 . . . . 0.0 109.303 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 54.4 t -46.15 -49.46 5.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.132 . . . . 0.0 109.253 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 14.1 mt-10 -54.19 -55.32 29.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 110.319 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . 0.606 HD13 ' CB ' ' A' ' 33' ' ' GLN . 40.5 mt -55.02 -45.1 75.13 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.477 1.111 . . . . 0.0 109.314 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' ASP . . . . . 0.698 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.4 OUTLIER -57.13 -30.77 64.69 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.518 1.136 . . . . 0.0 109.276 179.985 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -85.13 -23.97 28.2 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.493 1.121 . . . . 0.0 109.322 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . 0.412 ' O ' ' CB ' ' A' ' 29' ' ' SER . 3.3 mm-40 -85.2 0.72 50.91 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 110.326 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' SER . . . . . 0.412 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 2.8 p 78.59 1.49 2.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.453 1.095 . . . . 0.0 109.94 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . 0.463 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 1.0 OUTLIER -86.05 62.64 7.57 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.127 . . . . 0.0 110.248 -179.981 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 31' ' ' TYR . . . . . . . . . . . . . 29.3 m-85 -59.35 -35.18 73.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 110.983 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 32' ' ' GLN . . . . . 0.62 ' HG2' HD22 ' A' ' 79' ' ' LEU . 0.3 OUTLIER -60.88 -19.72 60.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 0.0 110.31 -179.992 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.606 ' CB ' HD13 ' A' ' 25' ' ' LEU . 11.0 mt-30 -104.95 -35.41 7.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 110.32 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . 0.575 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -69.55 -19.11 63.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 0.0 109.324 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . 0.708 HD11 ' HG3' ' A' ' 76' ' ' LYS . 2.9 tm? -71.69 -64.13 0.99 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.274 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 36' ' ' VAL . . . . . 0.478 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 1.6 m -49.42 -48.94 18.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 109.26 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 37' ' ' CYS . . . . . 0.633 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 65.2 m -53.76 -57.49 10.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 108.345 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 38' ' ' TYR . . . . . 0.835 ' O ' HD12 ' A' ' 42' ' ' ILE . 1.1 m-85 -50.04 -41.8 48.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.547 1.154 . . . . 0.0 111.032 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . 0.466 ' HG3' HD13 ' A' ' 35' ' ' LEU . 3.8 mm-40 -70.35 -42.24 72.11 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.518 1.136 . . . . 0.0 110.282 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 40' ' ' GLU . . . . . 0.561 ' HB2' HG21 ' A' ' 18' ' ' VAL . 1.2 mm-40 -53.87 -43.96 70.03 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.491 1.12 . . . . 0.0 110.299 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 41' ' ' GLY . . . . . 0.597 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -70.05 -46.48 51.21 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.508 1.13 . . . . 0.0 111.004 179.959 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 42' ' ' ILE . . . . . 0.835 HD12 ' O ' ' A' ' 38' ' ' TYR . 4.9 mt -54.35 -55.78 13.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.515 0.773 . . . . 0.0 109.329 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 11.3 t0 -49.17 -45.69 44.32 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.55 1.156 . . . . 0.0 109.286 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 44' ' ' MET . . . . . 0.531 ' SD ' ' HB3' ' A' ' 14' ' ' ALA . 33.1 mtm -63.17 -55.64 23.45 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 1.147 . . . . 0.0 111.009 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 1.036 HD11 HD11 ' A' ' 19' ' ' LEU . 9.4 mt -52.14 -51.89 55.06 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.316 179.954 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 46' ' ' LEU . . . . . 0.476 ' HA ' HD23 ' A' ' 46' ' ' LEU . 6.4 mt -39.2 -57.63 1.3 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.103 . . . . 0.0 109.318 179.933 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 1.9 mt-30 -59.14 -38.68 80.25 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.144 . . . . 0.0 110.286 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 48' ' ' VAL . . . . . 0.46 HG23 ' O ' ' A' ' 44' ' ' MET . 77.6 t -62.72 -50.89 77.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.462 1.101 . . . . 0.0 109.301 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 49' ' ' LEU . . . . . 0.857 HD11 ' HG3' ' A' ' 62' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 109.292 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . 0.434 ' HG2' ' CD2' ' A' ' 49' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.297 -0.26 . . . . 0.0 110.297 . . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -60.2 -47.22 86.89 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.526 1.141 . . . . 0.0 108.291 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 97.9 t -64.15 -54.9 25.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.527 1.142 . . . . 0.0 109.252 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 61' ' ' LEU . . . . . 0.546 HD13 ' HA ' ' A' ' 49' ' ' LEU . 34.3 mt -51.13 -62.92 1.32 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 1.132 . . . . 0.0 109.313 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 62' ' ' ARG . . . . . 0.857 ' HG3' HD11 ' A' ' 49' ' ' LEU . 4.9 mtt-85 -47.31 -30.44 3.15 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.521 1.138 . . . . 0.0 110.319 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -81.43 -31.17 33.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 1.137 . . . . 0.0 110.401 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . 0.589 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 2.3 mtmt -79.13 -54.99 5.44 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.14 . . . . 0.0 109.358 179.938 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.9 mt -47.6 -66.28 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.483 1.114 . . . . 0.0 109.298 179.968 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 4.3 t -50.27 -49.5 53.13 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 109.949 -179.959 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -53.09 -31.88 41.61 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.536 1.147 . . . . 0.0 111.016 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 68' ' ' TYR . . . . . 0.603 ' O ' HD11 ' A' ' 42' ' ' ILE . 33.5 m-85 -90.61 -14.24 32.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 0.786 . . . . 0.0 111.044 179.959 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 15.2 mtp -82.66 -38.92 22.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.539 1.149 . . . . 0.0 111.02 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 10.1 t0 -59.87 -47.56 85.27 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.496 1.123 . . . . 0.0 109.324 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 7.3 tpt180 -61.83 -47.02 86.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 110.31 179.955 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -57.69 -54.38 47.55 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.55 1.156 . . . . 0.0 109.314 179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 73' ' ' GLU . . . . . 0.416 ' O ' ' C ' ' A' ' 74' ' ' ASN . 0.6 OUTLIER -49.27 -69.17 0.12 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.527 1.142 . . . . 0.0 110.287 -179.968 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . 0.416 ' C ' ' O ' ' A' ' 73' ' ' GLU . 0.5 OUTLIER -38.89 -42.89 0.89 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.554 1.158 . . . . 0.0 109.32 180.0 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.698 HD11 ' OD1' ' A' ' 26' ' ' ASP . 31.6 mt -65.04 -61.95 1.46 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.527 1.142 . . . . 0.0 109.329 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 76' ' ' LYS . . . . . 0.708 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.1 OUTLIER -48.23 -48.74 34.93 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.525 1.141 . . . . 0.0 109.266 -179.979 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 77' ' ' LYS . . . . . 0.424 ' N ' ' HE2' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -58.84 -27.0 64.7 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.505 1.128 . . . . 0.0 109.312 179.991 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 78' ' ' TYR . . . . . 0.435 ' N ' ' O ' ' A' ' 75' ' ' ILE . 0.8 OUTLIER -91.13 -21.89 20.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 110.981 179.99 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 79' ' ' LEU . . . . . 0.62 HD22 ' HG2' ' A' ' 32' ' ' GLN . 71.3 mt . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.51 1.131 . . . . 0.0 109.329 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' SER . . . . . 0.544 ' O ' HG23 ' A' ' 16' ' ' VAL . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.005 -0.369 . . . . 0.0 110.005 . . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.9 m -54.06 -56.63 16.21 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.523 1.14 . . . . 0.0 110.425 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.609 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -46.04 -34.04 3.82 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.458 1.099 . . . . 0.0 109.319 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . 0.525 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -71.52 -54.52 10.28 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.496 1.122 . . . . 0.0 109.307 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.544 HG23 ' O ' ' A' ' 12' ' ' SER . 37.3 t -45.5 -38.72 2.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.296 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -75.36 -59.59 2.68 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 109.264 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.568 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -49.35 -30.56 4.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 109.316 -179.978 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 1.068 HD11 HD11 ' A' ' 45' ' ' LEU . 92.8 mt -77.34 -42.66 35.81 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.125 . . . . 0.0 109.292 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -59.54 -44.87 93.1 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.494 1.121 . . . . 0.0 109.292 -179.967 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 12.0 mmt180 -64.65 -51.39 62.82 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 110.292 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.571 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -43.5 -57.02 3.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.533 1.146 . . . . 0.0 109.301 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 52.9 t -44.0 -51.36 1.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.518 1.137 . . . . 0.0 109.322 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 23.0 mt-10 -52.89 -61.38 2.33 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.489 1.118 . . . . 0.0 110.346 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . 0.664 HD13 ' HB3' ' A' ' 33' ' ' GLN . 39.2 mt -49.17 -43.09 41.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 109.276 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' ASP . . . . . 0.684 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.3 OUTLIER -58.89 -34.22 71.41 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.461 1.101 . . . . 0.0 109.315 179.982 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -80.96 -25.18 37.57 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.503 1.127 . . . . 0.0 109.31 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . 0.413 ' O ' ' CB ' ' A' ' 29' ' ' SER . 4.2 mm-40 -84.09 -0.15 50.73 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.492 1.12 . . . . 0.0 110.348 179.935 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' SER . . . . . 0.413 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 2.7 p 78.61 2.77 2.6 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.562 1.164 . . . . 0.0 109.978 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . 0.466 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 1.6 mtt85 -87.07 63.11 7.73 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.129 . . . . 0.0 110.288 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 31' ' ' TYR . . . . . 0.57 ' HB3' HG23 ' A' ' 75' ' ' ILE . 29.2 m-85 -60.59 -34.65 74.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.437 1.086 . . . . 0.0 110.941 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 32' ' ' GLN . . . . . 0.401 ' HG2' HD22 ' A' ' 79' ' ' LEU . 0.0 OUTLIER -58.94 -19.87 46.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.107 . . . . 0.0 110.279 -179.999 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.664 ' HB3' HD13 ' A' ' 25' ' ' LEU . 11.2 mt-30 -105.78 -36.72 6.95 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.488 1.118 . . . . 0.0 110.318 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . 0.58 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -69.17 -19.83 64.0 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.547 1.154 . . . . 0.0 109.319 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . 0.642 HD11 ' HG3' ' A' ' 76' ' ' LYS . 2.6 tm? -70.09 -64.38 0.9 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.43 1.082 . . . . 0.0 109.298 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 36' ' ' VAL . . . . . 0.477 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 1.8 m -50.62 -49.16 26.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.135 . . . . 0.0 109.271 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 37' ' ' CYS . . . . . 0.571 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 73.6 m -51.9 -58.65 5.85 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.132 . . . . 0.0 108.279 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 38' ' ' TYR . . . . . 0.788 ' O ' HD12 ' A' ' 42' ' ' ILE . 1.6 m-85 -50.01 -40.61 45.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 111.005 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 5.5 mm-40 -70.02 -41.35 74.4 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 110.263 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 40' ' ' GLU . . . . . 0.568 ' HB2' HG21 ' A' ' 18' ' ' VAL . 1.8 mm-40 -54.72 -44.64 73.67 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.458 1.099 . . . . 0.0 110.281 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 41' ' ' GLY . . . . . 0.561 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -70.2 -45.06 57.7 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.517 1.136 . . . . 0.0 111.0 -179.954 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 42' ' ' ILE . . . . . 0.788 HD12 ' O ' ' A' ' 38' ' ' TYR . 5.3 mt -54.92 -59.11 2.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.528 0.781 . . . . 0.0 109.308 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -50.86 -37.42 43.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.33 179.965 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 44' ' ' MET . . . . . 0.643 ' O ' HG23 ' A' ' 48' ' ' VAL . 25.2 mtm -69.6 -47.03 64.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 110.962 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 1.068 HD11 HD11 ' A' ' 19' ' ' LEU . 4.5 mt -63.04 -48.98 76.4 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.55 1.156 . . . . 0.0 109.278 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 46' ' ' LEU . . . . . 0.455 ' HA ' HD23 ' A' ' 46' ' ' LEU . 6.7 mt -39.11 -56.06 1.52 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.153 . . . . 0.0 109.291 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 5.3 mt-30 -59.16 -40.08 84.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.433 1.083 . . . . 0.0 110.3 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 48' ' ' VAL . . . . . 0.643 HG23 ' O ' ' A' ' 44' ' ' MET . 93.8 t -60.65 -48.87 86.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 0.0 109.262 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 49' ' ' LEU . . . . . 0.856 HD11 ' HG3' ' A' ' 62' ' ' ARG . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.118 . . . . 0.0 109.286 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.261 0 N-CA-C 110.3 -0.259 . . . . 0.0 110.3 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER -56.63 -58.12 9.44 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 108.311 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 90.7 t -52.5 -49.37 44.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.131 . . . . 0.0 109.329 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 61' ' ' LEU . . . . . 0.505 HD13 ' HA ' ' A' ' 49' ' ' LEU . 55.7 mt -55.32 -65.25 0.62 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.146 . . . . 0.0 109.292 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 62' ' ' ARG . . . . . 0.856 ' HG3' HD11 ' A' ' 49' ' ' LEU . 0.6 OUTLIER -47.81 -30.35 3.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 110.307 179.971 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -78.88 -30.98 45.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 110.425 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . 0.596 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 0.8 OUTLIER -79.67 -58.08 3.36 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.517 1.135 . . . . 0.0 109.318 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.3 mt -43.83 -64.26 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 109.311 179.944 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -52.83 -53.7 44.94 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.468 1.105 . . . . 0.0 109.997 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -50.2 -22.87 5.31 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.558 1.161 . . . . 0.0 110.981 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 68' ' ' TYR . . . . . 0.596 ' CD2' ' O ' ' A' ' 64' ' ' LYS . 29.6 m-85 -101.16 -18.49 16.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.499 0.764 . . . . 0.0 111.012 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 1.1 mtp -79.01 -41.48 28.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.112 . . . . 0.0 110.957 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 30.0 t70 -56.0 -52.12 65.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 109.281 -179.938 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 5.0 tpt180 -58.49 -49.63 76.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.528 1.143 . . . . 0.0 110.3 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -53.56 -55.12 28.34 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 0.0 109.265 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 73' ' ' GLU . . . . . 0.41 ' O ' ' C ' ' A' ' 74' ' ' ASN . 1.9 mt-10 -50.78 -68.11 0.2 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 110.301 -179.954 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . 0.41 ' C ' ' O ' ' A' ' 73' ' ' GLU . 0.6 OUTLIER -39.18 -45.96 1.4 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.311 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.684 HD11 ' OD1' ' A' ' 26' ' ' ASP . 42.4 mt -61.02 -60.6 2.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 109.34 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 76' ' ' LYS . . . . . 0.642 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.0 OUTLIER -49.31 -51.03 36.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 0.0 109.249 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 77' ' ' LYS . . . . . 0.414 ' N ' ' HE2' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -55.61 -25.96 41.48 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.466 1.104 . . . . 0.0 109.304 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 78' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -93.39 -23.48 18.41 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.429 1.08 . . . . 0.0 110.987 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 79' ' ' LEU . . . . . 0.465 ' N ' ' O ' ' A' ' 75' ' ' ILE . 96.4 mt . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.486 1.117 . . . . 0.0 109.253 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' SER . . . . . 0.808 ' O ' HG23 ' A' ' 16' ' ' VAL . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 110.029 -0.359 . . . . 0.0 110.029 . . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.1 m -58.79 -61.88 2.29 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.484 1.115 . . . . 0.0 110.429 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.669 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -44.12 -36.6 2.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.117 . . . . 0.0 109.319 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . 0.425 ' HB2' ' CB ' ' A' ' 44' ' ' MET . . . -67.68 -48.75 65.71 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.458 1.099 . . . . 0.0 109.308 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.808 HG23 ' O ' ' A' ' 12' ' ' SER . 34.6 t -53.12 -39.76 35.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 0.0 109.298 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -73.54 -60.43 2.25 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.43 1.081 . . . . 0.0 109.285 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.606 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -48.71 -40.32 11.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.548 1.155 . . . . 0.0 109.311 -179.984 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 1.076 HD11 HD11 ' A' ' 45' ' ' LEU . 50.7 mt -65.63 -45.64 82.3 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 109.357 179.946 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.36 -50.49 71.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.41 1.069 . . . . 0.0 109.314 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 13.3 mmt180 -57.81 -54.43 46.98 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.118 . . . . 0.0 110.31 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.585 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -42.98 -56.18 3.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.128 . . . . 0.0 109.28 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 3.0 t -46.65 -51.08 4.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 109.274 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . 0.417 ' O ' ' N ' ' A' ' 27' ' ' ALA . 70.1 mm-40 -55.41 -60.53 3.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 110.275 -179.95 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . 0.641 HD13 ' HB3' ' A' ' 33' ' ' GLN . 31.9 mt -47.22 -45.57 23.45 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 0.0 109.293 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' ASP . . . . . 0.698 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.4 OUTLIER -57.16 -35.86 70.06 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.145 . . . . 0.0 109.304 179.996 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . 0.417 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -77.77 -26.92 50.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.427 1.079 . . . . 0.0 109.266 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 3.3 mm-40 -84.44 1.52 45.03 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 110.307 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 3.0 p 77.23 4.22 3.22 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 110.017 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . 0.473 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 67.7 mtt180 -86.57 64.16 8.37 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 110.322 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 31' ' ' TYR . . . . . 0.573 ' HB3' HG23 ' A' ' 75' ' ' ILE . 26.6 m-85 -61.87 -35.74 79.2 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.529 1.143 . . . . 0.0 110.98 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 32' ' ' GLN . . . . . 0.57 ' HG2' HD22 ' A' ' 79' ' ' LEU . 0.1 OUTLIER -59.98 -18.88 49.0 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.486 1.116 . . . . 0.0 110.318 -179.988 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.641 ' HB3' HD13 ' A' ' 25' ' ' LEU . 8.2 mt-30 -107.04 -36.56 6.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.127 . . . . 0.0 110.313 -180.0 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . 0.598 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -68.79 -22.74 64.26 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.126 . . . . 0.0 109.317 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . 0.609 ' HB2' HG21 ' A' ' 75' ' ' ILE . 2.5 tm? -67.21 -64.87 0.77 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.539 1.149 . . . . 0.0 109.292 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 36' ' ' VAL . . . . . 0.48 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 1.9 m -51.46 -49.48 32.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 109.312 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 37' ' ' CYS . . . . . 0.585 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 73.1 m -51.82 -53.83 35.77 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.507 1.129 . . . . 0.0 108.335 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 38' ' ' TYR . . . . . 0.922 ' O ' HD12 ' A' ' 42' ' ' ILE . 1.9 m-85 -56.35 -38.12 70.93 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 0.0 110.961 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . 0.491 ' HG3' HD13 ' A' ' 35' ' ' LEU . 3.0 mm-40 -71.49 -41.42 69.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 110.277 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 40' ' ' GLU . . . . . 0.606 ' HB2' HG21 ' A' ' 18' ' ' VAL . 2.0 mt-10 -55.57 -42.61 74.94 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 0.0 110.332 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 41' ' ' GLY . . . . . 0.501 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -71.13 -49.18 28.26 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.51 1.131 . . . . 0.0 111.036 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 42' ' ' ILE . . . . . 0.922 HD12 ' O ' ' A' ' 38' ' ' TYR . 5.7 mt -51.73 -49.34 35.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.537 0.786 . . . . 0.0 109.32 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 1.3 t0 -57.09 -47.07 81.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.095 . . . . 0.0 109.298 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 44' ' ' MET . . . . . 0.876 ' O ' HG23 ' A' ' 48' ' ' VAL . 31.7 mtm -62.14 -47.04 86.35 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.527 1.142 . . . . 0.0 111.028 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 1.076 HD11 HD11 ' A' ' 19' ' ' LEU . 5.9 mt -60.74 -51.33 69.79 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.303 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 46' ' ' LEU . . . . . 0.408 ' C ' ' O ' ' A' ' 45' ' ' LEU . 6.8 mt -39.56 -56.39 1.66 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.524 1.14 . . . . 0.0 109.307 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 5.3 mt-30 -59.43 -38.49 80.8 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.144 . . . . 0.0 110.298 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 48' ' ' VAL . . . . . 0.876 HG23 ' O ' ' A' ' 44' ' ' MET . 60.0 t -62.05 -58.2 8.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.56 1.163 . . . . 0.0 109.326 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 49' ' ' LEU . . . . . 0.557 HD23 ' HA ' ' A' ' 58' ' ' ARG . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.479 1.112 . . . . 0.0 109.286 -180.0 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . 0.557 ' HA ' HD23 ' A' ' 49' ' ' LEU . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 110.3 -0.259 . . . . 0.0 110.3 . . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -54.77 -55.12 33.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.11 . . . . 0.0 108.3 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . 0.409 ' O ' ' HB ' ' A' ' 63' ' ' THR . 92.4 t -60.58 -53.09 53.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.543 1.152 . . . . 0.0 109.292 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 61' ' ' LEU . . . . . 0.504 HD13 ' HA ' ' A' ' 49' ' ' LEU . 21.2 mt -48.34 -67.06 0.3 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 1.109 . . . . 0.0 109.267 -179.962 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 7.3 mtt180 -47.09 -32.83 4.43 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.54 1.15 . . . . 0.0 110.344 179.965 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 63' ' ' THR . . . . . 0.409 ' HB ' ' O ' ' A' ' 60' ' ' VAL . 1.0 OUTLIER -73.52 -33.03 64.55 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 0.0 110.381 179.995 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . 0.567 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 1.0 OUTLIER -75.57 -55.28 5.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.455 1.097 . . . . 0.0 109.281 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 65' ' ' ILE . . . . . 0.487 HG23 HG23 ' A' ' 42' ' ' ILE . 4.7 mt -46.63 -68.4 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.136 . . . . 0.0 109.284 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 66' ' ' SER . . . . . 0.405 ' N ' HG22 ' A' ' 65' ' ' ILE . 3.6 t -50.48 -45.29 56.2 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.494 1.121 . . . . 0.0 109.995 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -54.2 -36.31 56.76 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.535 1.147 . . . . 0.0 111.043 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 68' ' ' TYR . . . . . 0.768 ' O ' HD11 ' A' ' 42' ' ' ILE . 43.3 m-85 -87.57 -9.73 53.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 0.76 . . . . 0.0 111.012 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 13.4 mtp -84.47 -43.83 14.23 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.504 1.128 . . . . 0.0 111.018 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 33.4 t0 -55.82 -52.32 64.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.101 . . . . 0.0 109.323 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 7.1 tpt180 -57.23 -47.85 80.29 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.475 1.109 . . . . 0.0 110.284 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -55.34 -51.04 68.06 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 109.258 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 73' ' ' GLU . . . . . 0.405 ' O ' ' C ' ' A' ' 74' ' ' ASN . 5.4 mt-10 -52.43 -65.43 0.56 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.46 1.1 . . . . 0.0 110.342 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . 0.405 ' C ' ' O ' ' A' ' 73' ' ' GLU . 1.7 m-20 -39.99 -45.98 2.0 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.447 1.092 . . . . 0.0 109.324 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.698 HD11 ' OD1' ' A' ' 26' ' ' ASP . 51.1 mt -62.94 -61.72 1.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.114 . . . . 0.0 109.268 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 76' ' ' LYS . . . . . 0.582 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.2 OUTLIER -46.46 -53.25 11.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 109.256 -179.947 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 77' ' ' LYS . . . . . 0.536 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -53.38 -30.7 41.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.132 . . . . 0.0 109.317 -179.98 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 78' ' ' TYR . . . . . 0.43 ' N ' ' O ' ' A' ' 75' ' ' ILE . 0.6 OUTLIER -88.78 -21.06 23.97 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 111.02 -179.987 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 79' ' ' LEU . . . . . 0.57 HD22 ' HG2' ' A' ' 32' ' ' GLN . 96.7 mt . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 0.0 109.303 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' SER . . . . . 0.583 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.3 OUTLIER . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 110.037 -0.357 . . . . 0.0 110.037 . . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.456 ' O ' ' N ' ' A' ' 16' ' ' VAL . 1.1 m -51.95 -62.61 1.52 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.525 1.141 . . . . 0.0 110.365 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.709 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -41.06 -38.1 0.96 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 109.313 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . 0.583 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -65.59 -49.78 67.54 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.439 1.087 . . . . 0.0 109.325 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.497 HG23 ' O ' ' A' ' 12' ' ' SER . 39.0 t -51.35 -40.16 23.08 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.447 1.092 . . . . 0.0 109.257 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -74.36 -59.48 2.71 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.106 . . . . 0.0 109.297 -179.965 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.687 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -48.31 -38.84 8.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 109.282 179.975 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 1.046 HD11 HD11 ' A' ' 45' ' ' LEU . 71.7 mt -68.28 -45.61 72.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.529 1.143 . . . . 0.0 109.338 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.94 -46.06 82.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 109.332 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 14.1 mmt180 -63.69 -54.97 27.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.546 1.154 . . . . 0.0 110.278 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.734 ' HB2' ' HB3' ' A' ' 37' ' ' CYS . . . -42.7 -52.91 4.74 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.297 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 2.9 t -49.16 -48.02 17.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 0.0 109.308 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . 0.439 ' O ' ' N ' ' A' ' 27' ' ' ALA . 26.3 mm-40 -58.33 -62.16 2.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.141 . . . . 0.0 110.283 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . 0.682 HD13 ' HB3' ' A' ' 33' ' ' GLN . 44.9 mt -46.06 -44.8 15.7 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.472 1.107 . . . . 0.0 109.306 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' ASP . . . . . 0.657 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.5 OUTLIER -57.77 -37.84 74.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.531 1.144 . . . . 0.0 109.332 -179.998 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . 0.439 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -77.31 -25.03 50.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.257 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . 0.432 ' O ' ' CB ' ' A' ' 29' ' ' SER . 2.3 mm-40 -84.69 -0.69 54.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.475 1.109 . . . . 0.0 110.26 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 29' ' ' SER . . . . . 0.432 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 2.9 p 79.85 0.28 2.12 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.568 1.167 . . . . 0.0 109.966 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . 0.472 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 0.8 OUTLIER -84.79 64.87 8.83 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 110.276 -179.997 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 31' ' ' TYR . . . . . 0.572 ' HB3' HG23 ' A' ' 75' ' ' ILE . 29.1 m-85 -61.03 -39.91 91.59 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.549 1.156 . . . . 0.0 111.001 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -55.66 -19.59 11.17 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.12 . . . . 0.0 110.327 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.682 ' HB3' HD13 ' A' ' 25' ' ' LEU . 11.6 mt-30 -105.18 -37.27 6.96 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.119 . . . . 0.0 110.318 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . 0.604 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -69.4 -20.18 63.81 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.439 1.087 . . . . 0.0 109.31 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . 0.643 HD11 ' HG3' ' A' ' 76' ' ' LYS . 2.5 tm? -68.74 -64.84 0.79 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 0.0 109.33 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 36' ' ' VAL . . . . . 0.485 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 2.0 m -50.72 -49.73 24.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.459 1.1 . . . . 0.0 109.297 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 37' ' ' CYS . . . . . 0.734 ' HB3' ' HB2' ' A' ' 22' ' ' ALA . 56.4 m -50.87 -59.48 4.08 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 108.297 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 38' ' ' TYR . . . . . 0.897 ' O ' HD12 ' A' ' 42' ' ' ILE . 2.2 m-85 -50.67 -40.15 52.86 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.462 1.101 . . . . 0.0 110.981 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . 0.438 ' HG3' HD13 ' A' ' 35' ' ' LEU . 5.3 mm-40 -69.42 -43.96 72.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.116 . . . . 0.0 110.32 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 40' ' ' GLU . . . . . 0.687 ' HB2' HG21 ' A' ' 18' ' ' VAL . 1.7 mt-10 -53.84 -40.54 66.56 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 110.323 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 41' ' ' GLY . . . . . 0.503 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -72.17 -53.92 8.57 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.538 1.149 . . . . 0.0 111.054 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 42' ' ' ILE . . . . . 0.897 HD12 ' O ' ' A' ' 38' ' ' TYR . 5.5 mt -48.51 -51.24 11.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.485 0.756 . . . . 0.0 109.261 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -56.52 -42.22 78.05 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.101 . . . . 0.0 109.287 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 44' ' ' MET . . . . . 0.75 ' O ' HG23 ' A' ' 48' ' ' VAL . 28.8 mtm -66.68 -47.36 72.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 111.012 -179.965 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 1.046 HD11 HD11 ' A' ' 19' ' ' LEU . 5.7 mt -60.82 -51.02 71.09 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.109 . . . . 0.0 109.278 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 46' ' ' LEU . . . . . 0.533 HD23 ' HA ' ' A' ' 46' ' ' LEU . 6.8 mt -39.36 -55.83 1.67 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 109.301 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 1.9 mt-30 -60.04 -39.31 85.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.137 . . . . 0.0 110.292 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 48' ' ' VAL . . . . . 0.75 HG23 ' O ' ' A' ' 44' ' ' MET . 96.9 t -61.62 -53.8 43.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.508 1.13 . . . . 0.0 109.303 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 49' ' ' LEU . . . . . 0.81 HD11 ' HG3' ' A' ' 62' ' ' ARG . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.54 1.15 . . . . 0.0 109.305 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 110.268 -0.271 . . . . 0.0 110.268 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -60.71 -56.86 16.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 0.0 108.289 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 57.6 t -58.84 -44.03 89.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.51 1.131 . . . . 0.0 109.267 -179.963 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 61' ' ' LEU . . . . . 0.477 ' CB ' ' HG ' ' A' ' 49' ' ' LEU . 34.9 mt -56.33 -64.26 0.92 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 0.0 109.276 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 62' ' ' ARG . . . . . 0.81 ' HG3' HD11 ' A' ' 49' ' ' LEU . 6.6 mtp85 -47.06 -31.64 3.49 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.12 . . . . 0.0 110.308 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -77.14 -32.21 56.22 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.535 1.147 . . . . 0.0 110.333 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . 0.584 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 10.5 mtmt -77.79 -58.68 3.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.554 1.159 . . . . 0.0 109.313 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 65' ' ' ILE . . . . . 0.536 HG23 HG23 ' A' ' 42' ' ' ILE . 4.8 mt -45.56 -64.67 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.137 . . . . 0.0 109.329 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 25.4 t -52.17 -48.1 65.16 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 110.01 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -55.85 -26.88 48.88 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.478 1.111 . . . . 0.0 110.977 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 68' ' ' TYR . . . . . 0.814 ' O ' HD11 ' A' ' 42' ' ' ILE . 33.7 m-85 -97.31 -8.76 28.94 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.502 0.766 . . . . 0.0 111.011 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 11.9 mtp -85.61 -46.76 10.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 0.0 111.034 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 19.6 t70 -56.47 -49.56 74.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 109.303 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 17.7 tpt180 -56.33 -51.3 68.73 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 110.279 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 72' ' ' ALA . . . . . 0.422 ' O ' ' CD2' ' A' ' 35' ' ' LEU . . . -53.02 -50.41 64.3 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.505 1.128 . . . . 0.0 109.289 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 73' ' ' GLU . . . . . 0.425 ' O ' ' C ' ' A' ' 74' ' ' ASN . 11.4 mt-10 -54.37 -66.88 0.32 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 110.299 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . 0.425 ' C ' ' O ' ' A' ' 73' ' ' GLU . 2.1 m-20 -38.76 -37.76 0.36 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.496 1.122 . . . . 0.0 109.31 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.657 HD11 ' OD1' ' A' ' 26' ' ' ASP . 49.5 mt -71.52 -62.57 1.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.537 1.148 . . . . 0.0 109.296 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 76' ' ' LYS . . . . . 0.643 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.2 OUTLIER -46.76 -49.68 19.37 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.298 -179.994 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.65 -30.3 63.18 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 109.285 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 78' ' ' TYR . . . . . 0.45 ' N ' ' O ' ' A' ' 75' ' ' ILE . 0.4 OUTLIER -88.2 -23.33 23.6 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.475 1.109 . . . . 0.0 110.991 -179.989 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 79' ' ' LEU . . . . . 0.514 HD11 ' CG2' ' A' ' 75' ' ' ILE . 80.0 mt . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.125 . . . . 0.0 109.281 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' SER . . . . . 0.502 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.987 -0.375 . . . . 0.0 109.987 . . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.8 m -52.94 -56.2 17.7 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.499 1.124 . . . . 0.0 110.396 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.57 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -43.58 -40.83 4.22 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 0.0 109.258 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . 0.502 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -63.03 -48.89 76.81 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.505 1.128 . . . . 0.0 109.324 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.421 HG23 ' O ' ' A' ' 12' ' ' SER . 37.5 t -53.22 -39.66 35.47 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.444 1.09 . . . . 0.0 109.33 179.949 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.47 -60.32 2.29 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.519 1.137 . . . . 0.0 109.339 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.693 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -50.22 -35.69 12.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 -179.981 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.995 HD11 HD11 ' A' ' 45' ' ' LEU . 39.5 mt -70.53 -41.83 72.02 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.473 1.108 . . . . 0.0 109.304 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.25 -51.61 68.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 14.1 mmt180 -56.73 -50.9 70.83 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.503 1.127 . . . . 0.0 110.304 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.401 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -43.52 -60.39 1.77 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.56 1.163 . . . . 0.0 109.325 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 59.8 t -40.64 -56.16 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 109.267 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 30.0 mt-10 -48.51 -57.09 6.66 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 0.0 110.295 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . 0.855 HD13 ' HB3' ' A' ' 33' ' ' GLN . 33.8 mt -52.68 -43.0 65.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 1.13 . . . . 0.0 109.289 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' ASP . . . . . 0.468 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.5 OUTLIER -58.77 -32.37 69.23 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.485 1.116 . . . . 0.0 109.29 -179.978 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -84.22 -23.88 30.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 0.0 109.288 -179.994 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . 0.415 ' O ' ' CB ' ' A' ' 29' ' ' SER . 3.2 mm-40 -84.79 -1.04 55.84 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.542 1.151 . . . . 0.0 110.267 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 29' ' ' SER . . . . . 0.415 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 2.2 p 78.63 1.14 2.56 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 1.109 . . . . 0.0 109.977 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . 0.468 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 4.1 mtt180 -83.48 59.96 5.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.557 1.16 . . . . 0.0 110.336 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 31' ' ' TYR . . . . . 0.45 ' HB3' HG23 ' A' ' 75' ' ' ILE . 26.0 m-85 -54.9 -44.7 74.39 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.567 1.167 . . . . 0.0 110.967 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 32' ' ' GLN . . . . . 0.455 ' HA ' HD13 ' A' ' 79' ' ' LEU . 0.0 OUTLIER -52.88 -20.28 3.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.543 1.152 . . . . 0.0 110.278 -179.979 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.855 ' HB3' HD13 ' A' ' 25' ' ' LEU . 1.4 mt-30 -102.57 -47.98 4.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 110.333 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . 0.598 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -55.66 -30.89 61.8 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.431 1.082 . . . . 0.0 109.334 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . 0.678 HD11 ' HG3' ' A' ' 76' ' ' LYS . 3.1 tm? -67.46 -57.3 6.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 0.0 109.293 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 36' ' ' VAL . . . . . 0.452 HG23 ' O ' ' A' ' 32' ' ' GLN . 27.3 t -50.35 -54.89 7.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 109.296 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 37' ' ' CYS . . . . . 0.401 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 99.5 m -53.26 -56.14 18.93 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.496 1.122 . . . . 0.0 108.312 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 38' ' ' TYR . . . . . 0.771 ' O ' HD12 ' A' ' 42' ' ' ILE . 1.5 m-85 -47.89 -45.65 30.71 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.108 . . . . 0.0 111.019 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 37.4 mm-40 -59.23 -48.19 82.54 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.563 1.164 . . . . 0.0 110.311 179.952 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 40' ' ' GLU . . . . . 0.693 ' HB2' HG21 ' A' ' 18' ' ' VAL . 1.4 mt-10 -53.91 -45.49 71.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.113 . . . . 0.0 110.338 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 41' ' ' GLY . . . . . 0.559 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -64.75 -47.22 85.71 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.517 1.136 . . . . 0.0 111.004 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 42' ' ' ILE . . . . . 0.771 HD12 ' O ' ' A' ' 38' ' ' TYR . 5.1 mt -59.44 -51.61 70.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.515 0.774 . . . . 0.0 109.239 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -55.32 -44.78 76.14 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 109.33 -179.945 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 44' ' ' MET . . . . . 0.894 ' O ' HG23 ' A' ' 48' ' ' VAL . 35.0 mtm -64.99 -48.09 75.2 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 0.0 110.994 179.966 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.995 HD11 HD11 ' A' ' 19' ' ' LEU . 6.0 mt -59.63 -50.9 72.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 0.0 109.275 -179.966 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 46' ' ' LEU . . . . . . . . . . . . . 6.7 mt -39.95 -57.46 1.61 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 109.335 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 2.9 mt-30 -58.44 -37.16 74.85 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.555 1.16 . . . . 0.0 110.312 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 48' ' ' VAL . . . . . 0.894 HG23 ' O ' ' A' ' 44' ' ' MET . 50.4 t -63.98 -50.69 76.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.096 . . . . 0.0 109.297 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 49' ' ' LEU . . . . . 0.502 HD11 ' HG3' ' A' ' 62' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.298 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . 0.471 ' HG2' ' CD2' ' A' ' 49' ' ' LEU . 8.3 mtp-105 . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 110.309 -0.256 . . . . 0.0 110.309 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -60.02 -56.23 24.18 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 0.0 108.308 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . 0.545 HG12 ' HE2' ' A' ' 64' ' ' LYS . 57.9 t -57.29 -57.37 10.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.115 . . . . 0.0 109.28 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 61' ' ' LEU . . . . . 0.44 ' O ' ' N ' ' A' ' 64' ' ' LYS . 15.7 mt -43.2 -61.72 1.25 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.15 . . . . 0.0 109.329 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 62' ' ' ARG . . . . . 0.502 ' HG3' HD11 ' A' ' 49' ' ' LEU . 1.3 mtp-105 -47.55 -30.48 3.58 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.497 1.123 . . . . 0.0 110.295 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 63' ' ' THR . . . . . 0.44 ' N ' ' O ' ' A' ' 60' ' ' VAL . 0.9 OUTLIER -81.88 -30.6 31.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.114 . . . . 0.0 110.353 -179.932 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . 0.545 ' HE2' HG12 ' A' ' 60' ' ' VAL . 0.6 OUTLIER -78.73 -59.18 2.88 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.533 1.146 . . . . 0.0 109.286 180.0 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.4 mt -44.63 -64.99 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.476 1.11 . . . . 0.0 109.271 -179.97 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 94.3 p -52.59 -44.16 65.78 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 110.01 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -55.93 -36.52 67.08 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.437 1.086 . . . . 0.0 111.013 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 68' ' ' TYR . . . . . 0.816 ' CE2' HD13 ' A' ' 19' ' ' LEU . 34.7 m-85 -86.73 -10.93 52.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 0.779 . . . . 0.0 111.031 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 11.3 mtp -84.75 -49.83 8.13 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.509 1.131 . . . . 0.0 111.027 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -53.72 -52.22 60.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 109.291 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 5.0 tpt180 -58.5 -49.07 78.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.137 . . . . 0.0 110.271 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 72' ' ' ALA . . . . . 0.46 ' O ' ' CD2' ' A' ' 35' ' ' LEU . . . -58.36 -55.94 28.54 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 109.283 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 73' ' ' GLU . . . . . 0.403 ' O ' ' C ' ' A' ' 74' ' ' ASN . 1.9 mt-10 -46.14 -67.8 0.25 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 110.307 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . 0.403 ' C ' ' O ' ' A' ' 73' ' ' GLU . 0.3 OUTLIER -38.6 -48.75 1.48 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 109.29 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.601 HG21 ' HB2' ' A' ' 35' ' ' LEU . 31.9 mt -60.59 -57.9 9.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 0.0 109.308 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 76' ' ' LYS . . . . . 0.678 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.8 OUTLIER -47.74 -49.49 28.1 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.451 1.094 . . . . 0.0 109.308 179.989 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 77' ' ' LYS . . . . . 0.429 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -58.88 -28.44 66.14 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 109.305 179.962 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 78' ' ' TYR . . . . . 0.441 ' N ' ' O ' ' A' ' 75' ' ' ILE . 0.4 OUTLIER -88.38 -21.11 24.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 110.962 -179.944 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 79' ' ' LEU . . . . . 0.455 HD13 ' HA ' ' A' ' 32' ' ' GLN . 96.5 mt . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.44 1.088 . . . . 0.0 109.276 -179.944 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' SER . . . . . 0.6 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 110.014 -0.365 . . . . 0.0 110.014 . . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.404 ' O ' ' C ' ' A' ' 14' ' ' ALA . 1.4 m -46.16 -60.46 2.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.561 1.163 . . . . 0.0 110.395 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.566 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -40.19 -38.2 0.73 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.541 1.15 . . . . 0.0 109.265 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . 0.6 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -67.36 -53.85 25.74 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.547 1.155 . . . . 0.0 109.31 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 25.6 t -48.82 -40.58 12.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.499 1.124 . . . . 0.0 109.285 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.83 -60.65 2.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.53 1.143 . . . . 0.0 109.297 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.594 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -49.59 -30.82 5.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.535 1.147 . . . . 0.0 109.313 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 1.004 HD11 HD11 ' A' ' 45' ' ' LEU . 81.8 mt -77.37 -39.84 45.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.109 . . . . 0.0 109.305 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.07 -44.63 95.26 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 109.321 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 14.1 mmt180 -64.01 -52.02 61.5 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 110.264 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.671 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -44.68 -55.65 5.08 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.498 1.124 . . . . 0.0 109.267 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 2.7 t -45.32 -50.49 2.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 109.304 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . 0.447 ' O ' ' N ' ' A' ' 27' ' ' ALA . 72.7 mm-40 -55.1 -63.2 1.23 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.545 1.153 . . . . 0.0 110.325 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . 0.624 HD13 ' HB3' ' A' ' 33' ' ' GLN . 43.2 mt -45.61 -44.39 13.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 109.296 -180.0 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' ASP . . . . . 0.565 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.4 OUTLIER -57.58 -38.37 74.73 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.501 1.125 . . . . 0.0 109.311 -179.998 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -75.32 -25.76 58.11 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 109.293 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . 0.404 ' O ' ' CB ' ' A' ' 29' ' ' SER . 2.5 mm-40 -84.4 0.38 49.67 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.457 1.098 . . . . 0.0 110.297 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 29' ' ' SER . . . . . 0.404 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 0.7 OUTLIER 77.9 4.66 2.89 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.126 . . . . 0.0 109.991 179.988 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . 0.473 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 0.8 OUTLIER -88.46 64.6 7.57 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 110.284 -179.987 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 31' ' ' TYR . . . . . 0.555 ' HB3' HG23 ' A' ' 75' ' ' ILE . 28.8 m-85 -60.97 -40.36 93.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.113 . . . . 0.0 110.982 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -54.66 -18.71 4.87 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.523 1.14 . . . . 0.0 110.303 -180.0 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.624 ' HB3' HD13 ' A' ' 25' ' ' LEU . 10.7 mt-30 -107.62 -38.67 5.83 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.447 1.092 . . . . 0.0 110.245 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . 0.59 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -68.65 -19.67 64.42 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.501 1.125 . . . . 0.0 109.344 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . 0.58 HD11 ' HG3' ' A' ' 76' ' ' LYS . 2.0 tm? -70.42 -65.57 0.71 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.107 . . . . 0.0 109.296 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 36' ' ' VAL . . . . . 0.485 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 1.9 m -48.99 -49.65 15.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.431 1.082 . . . . 0.0 109.303 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 37' ' ' CYS . . . . . 0.671 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 84.2 m -51.16 -59.03 4.63 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 108.317 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 38' ' ' TYR . . . . . 0.956 ' O ' HD12 ' A' ' 42' ' ' ILE . 1.9 m-85 -50.84 -35.57 33.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 110.998 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 2.5 mm-40 -74.56 -39.79 62.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.109 . . . . 0.0 110.341 179.94 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 40' ' ' GLU . . . . . 0.594 ' HB2' HG21 ' A' ' 18' ' ' VAL . 1.5 mm-40 -57.02 -41.17 78.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.556 1.16 . . . . 0.0 110.297 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 41' ' ' GLY . . . . . 0.552 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -72.37 -44.88 40.74 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.486 1.116 . . . . 0.0 110.963 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 42' ' ' ILE . . . . . 0.956 HD12 ' O ' ' A' ' 38' ' ' TYR . 4.2 mt -55.02 -55.07 18.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.5 0.764 . . . . 0.0 109.288 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -53.53 -38.42 63.77 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 109.322 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 44' ' ' MET . . . . . 0.75 ' O ' HG23 ' A' ' 48' ' ' VAL . 27.8 mtm -70.19 -47.93 59.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 0.0 111.02 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 1.004 HD11 HD11 ' A' ' 19' ' ' LEU . 5.1 mt -60.93 -49.67 76.53 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.127 . . . . 0.0 109.298 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 46' ' ' LEU . . . . . 0.467 ' HA ' HD23 ' A' ' 46' ' ' LEU . 6.9 mt -39.84 -56.59 1.74 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.448 1.092 . . . . 0.0 109.292 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 4.8 mt-30 -59.0 -37.78 77.66 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.12 . . . . 0.0 110.311 179.957 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 48' ' ' VAL . . . . . 0.75 HG23 ' O ' ' A' ' 44' ' ' MET . 94.4 t -63.59 -47.75 89.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 49' ' ' LEU . . . . . 0.957 HD11 ' HG3' ' A' ' 62' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.437 1.085 . . . . 0.0 109.302 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . 0.475 ' HG2' ' CD2' ' A' ' 49' ' ' LEU . 33.8 mtt180 . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.318 -0.253 . . . . 0.0 110.318 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -54.78 -54.99 34.91 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.451 1.095 . . . . 0.0 108.264 -179.955 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 98.6 t -55.69 -53.75 33.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 109.307 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 61' ' ' LEU . . . . . 0.525 HD13 ' HA ' ' A' ' 49' ' ' LEU . 67.0 mt -52.36 -64.09 0.93 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 109.321 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 62' ' ' ARG . . . . . 0.957 ' HG3' HD11 ' A' ' 49' ' ' LEU . 12.4 mtp180 -48.62 -30.36 5.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.553 1.158 . . . . 0.0 110.307 -179.965 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -76.46 -29.69 57.03 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.134 . . . . 0.0 110.441 179.934 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . 0.598 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 4.9 mtmt -81.07 -54.42 5.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.127 . . . . 0.0 109.323 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 5.0 mt -46.99 -64.16 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 109.324 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -50.92 -50.86 56.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 0.0 110.027 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -52.94 -28.71 32.98 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.543 1.152 . . . . 0.0 110.984 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 68' ' ' TYR . . . . . 0.721 ' O ' HD11 ' A' ' 42' ' ' ILE . 31.2 m-85 -96.44 -13.87 22.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 0.771 . . . . 0.0 110.996 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -82.07 -43.62 17.63 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 110.988 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 30.0 t70 -61.44 -43.74 98.34 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.481 1.113 . . . . 0.0 109.31 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 11.7 tpt180 -62.57 -47.07 85.47 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.521 1.138 . . . . 0.0 110.338 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -61.94 -53.2 59.01 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.523 1.139 . . . . 0.0 109.27 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 73' ' ' GLU . . . . . 0.403 ' O ' ' C ' ' A' ' 74' ' ' ASN . 8.7 mt-10 -49.38 -65.33 0.58 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.524 1.14 . . . . 0.0 110.322 -179.959 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . 0.403 ' C ' ' O ' ' A' ' 73' ' ' GLU . 0.4 OUTLIER -39.76 -51.85 2.34 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.522 1.138 . . . . 0.0 109.268 -179.989 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.565 HD11 ' OD1' ' A' ' 26' ' ' ASP . 75.3 mt -58.85 -55.17 24.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.531 1.144 . . . . 0.0 109.308 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 76' ' ' LYS . . . . . 0.58 ' HG3' HD11 ' A' ' 35' ' ' LEU . 11.7 mtpt -47.4 -52.41 16.87 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.547 1.155 . . . . 0.0 109.296 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 77' ' ' LYS . . . . . 0.473 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -56.43 -32.72 65.15 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.456 1.098 . . . . 0.0 109.316 179.989 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 78' ' ' TYR . . . . . . . . . . . . . 1.0 OUTLIER -83.97 -23.07 31.21 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.466 1.104 . . . . 0.0 110.97 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 79' ' ' LEU . . . . . 0.548 HD12 ' HG ' ' A' ' 35' ' ' LEU . 60.0 mt . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.506 1.129 . . . . 0.0 109.307 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' SER . . . . . 0.571 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 110.009 -0.367 . . . . 0.0 110.009 . . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.407 ' O ' ' C ' ' A' ' 14' ' ' ALA . 1.9 m -45.15 -59.43 2.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.112 . . . . 0.0 110.377 -179.955 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.648 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -40.06 -39.81 0.95 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.148 . . . . 0.0 109.285 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . 0.571 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -66.14 -56.12 13.01 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 109.281 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 23.8 t -46.14 -41.07 4.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 0.0 109.296 -179.952 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.12 -60.31 2.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 109.292 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.646 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -49.02 -29.97 3.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.124 . . . . 0.0 109.296 179.984 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 1.005 HD11 HD11 ' A' ' 45' ' ' LEU . 78.8 mt -76.59 -43.33 39.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.308 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -58.21 -49.33 77.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.109 . . . . 0.0 109.297 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.25 -52.71 64.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 110.3 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.625 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -44.01 -55.11 4.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.298 -179.958 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 2.6 t -46.16 -51.29 3.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.5 1.125 . . . . 0.0 109.257 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . 0.447 ' O ' ' N ' ' A' ' 27' ' ' ALA . 8.5 mm-40 -53.56 -62.47 1.63 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.497 1.123 . . . . 0.0 110.244 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . 0.706 HD13 ' HB3' ' A' ' 33' ' ' GLN . 47.4 mt -46.72 -44.81 19.12 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 109.302 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' ASP . . . . . 0.854 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.6 OUTLIER -57.32 -35.26 69.64 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.544 1.152 . . . . 0.0 109.298 -179.995 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -81.54 -23.4 37.25 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.12 . . . . 0.0 109.313 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . 0.416 ' O ' ' CB ' ' A' ' 29' ' ' SER . 3.2 mm-40 -85.36 0.01 53.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.445 1.091 . . . . 0.0 110.306 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 29' ' ' SER . . . . . 0.416 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 0.7 OUTLIER 78.84 0.06 2.44 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.104 . . . . 0.0 110.024 -179.956 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . 0.469 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 2.2 mtt85 -85.45 62.35 7.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 0.0 110.307 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 31' ' ' TYR . . . . . 0.562 ' HB3' HG23 ' A' ' 75' ' ' ILE . 30.4 m-85 -59.41 -39.65 84.13 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.513 1.133 . . . . 0.0 111.024 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 32' ' ' GLN . . . . . 0.405 ' HA ' HD13 ' A' ' 79' ' ' LEU . 0.0 OUTLIER -56.63 -18.19 11.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 110.284 -179.982 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.706 ' HB3' HD13 ' A' ' 25' ' ' LEU . 7.3 mt-30 -105.64 -35.58 7.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 110.323 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . 0.602 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -70.79 -20.65 62.57 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.478 1.111 . . . . 0.0 109.327 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . 0.688 HD11 ' HG3' ' A' ' 76' ' ' LYS . 2.3 tm? -67.93 -65.73 0.66 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 109.313 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 36' ' ' VAL . . . . . 0.483 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 2.0 m -48.71 -49.85 13.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.429 1.081 . . . . 0.0 109.292 179.941 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 37' ' ' CYS . . . . . 0.625 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 81.6 m -51.54 -62.1 1.83 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.48 1.113 . . . . 0.0 108.334 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 38' ' ' TYR . . . . . 0.917 ' O ' HD12 ' A' ' 42' ' ' ILE . 3.1 m-85 -48.26 -38.78 19.52 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.462 1.101 . . . . 0.0 111.004 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . 0.536 ' HG3' HD13 ' A' ' 35' ' ' LEU . 3.8 mm-40 -71.69 -41.43 68.66 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 1.129 . . . . 0.0 110.259 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 40' ' ' GLU . . . . . 0.646 ' HB2' HG21 ' A' ' 18' ' ' VAL . 0.9 OUTLIER -56.43 -39.68 73.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 0.0 110.36 -179.997 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 41' ' ' GLY . . . . . 0.593 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -73.6 -49.66 13.88 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.473 1.108 . . . . 0.0 110.99 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 42' ' ' ILE . . . . . 0.917 HD12 ' O ' ' A' ' 38' ' ' TYR . 5.5 mt -51.42 -56.21 6.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.465 0.744 . . . . 0.0 109.294 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 2.2 t70 -51.34 -41.09 60.34 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 0.0 109.329 -179.963 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 44' ' ' MET . . . . . 0.708 ' O ' HG23 ' A' ' 48' ' ' VAL . 25.8 mtm -67.09 -48.44 68.19 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.529 1.143 . . . . 0.0 110.982 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 1.005 HD11 HD11 ' A' ' 19' ' ' LEU . 4.7 mt -59.61 -50.04 75.43 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 109.318 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 46' ' ' LEU . . . . . 0.469 ' HA ' HD23 ' A' ' 46' ' ' LEU . 6.6 mt -39.58 -55.89 1.76 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 109.298 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 5.1 mt-30 -59.56 -39.15 83.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 110.276 -179.943 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 48' ' ' VAL . . . . . 0.708 HG23 ' O ' ' A' ' 44' ' ' MET . 85.8 t -61.26 -43.13 95.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.479 1.112 . . . . 0.0 109.287 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 49' ' ' LEU . . . . . 0.7 HD11 ' HG3' ' A' ' 62' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.565 1.166 . . . . 0.0 109.353 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . 0.48 ' HA ' HD21 ' A' ' 49' ' ' LEU . 14.8 mtp-105 . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.282 -0.266 . . . . 0.0 110.282 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER -61.19 -54.61 42.19 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 0.0 108.309 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 89.0 t -57.31 -55.73 19.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.34 179.963 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 61' ' ' LEU . . . . . 0.452 ' O ' ' N ' ' A' ' 64' ' ' LYS . 14.5 mt -49.3 -61.96 1.8 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 109.329 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 62' ' ' ARG . . . . . 0.7 ' HG3' HD11 ' A' ' 49' ' ' LEU . 6.3 mtp180 -49.13 -27.9 3.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 110.312 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -81.38 -28.21 34.49 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.501 1.126 . . . . 0.0 110.411 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . 0.592 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 2.4 mttt -83.6 -55.1 4.47 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 109.284 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 5.2 mt -47.72 -63.4 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.448 1.093 . . . . 0.0 109.294 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 82.6 p -53.21 -50.68 64.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 110.013 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -52.16 -27.62 23.8 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.532 1.145 . . . . 0.0 110.979 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 68' ' ' TYR . . . . . 0.76 ' CE2' HD13 ' A' ' 19' ' ' LEU . 28.4 m-85 -95.19 -16.34 22.6 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.503 0.767 . . . . 0.0 110.979 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 17.5 mtp -79.22 -40.28 31.09 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.424 1.078 . . . . 0.0 110.988 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 47.2 t0 -60.57 -51.65 68.51 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 0.0 109.263 -179.952 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 71' ' ' ARG . . . . . 0.431 ' NE ' ' OD2' ' A' ' 26' ' ' ASP . 2.7 tpt180 -56.56 -47.52 79.31 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 110.31 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -57.18 -55.05 39.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 109.343 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 73' ' ' GLU . . . . . . . . . . . . . 7.4 mt-10 -48.25 -66.15 0.45 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 110.28 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 1.8 m-20 -39.52 -48.61 2.04 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.522 1.139 . . . . 0.0 109.3 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.854 HD11 ' OD1' ' A' ' 26' ' ' ASP . 48.9 mt -60.27 -64.63 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 0.0 109.304 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 76' ' ' LYS . . . . . 0.688 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.1 OUTLIER -43.44 -53.05 5.68 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 109.297 179.973 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 77' ' ' LYS . . . . . 0.534 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -54.64 -36.95 65.07 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 109.265 -179.984 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 78' ' ' TYR . . . . . 0.456 ' N ' ' O ' ' A' ' 75' ' ' ILE . 0.6 OUTLIER -80.26 -22.32 41.82 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.512 1.133 . . . . 0.0 111.004 -179.991 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 79' ' ' LEU . . . . . 0.467 ' N ' ' O ' ' A' ' 75' ' ' ILE . 94.5 mt . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.144 . . . . 0.0 109.272 -179.956 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' SER . . . . . 0.569 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 109.985 -0.376 . . . . 0.0 109.985 . . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 3.2 m -53.22 -58.68 6.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 110.369 -179.946 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.668 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -45.08 -34.1 2.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.485 1.116 . . . . 0.0 109.303 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . 0.569 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -70.41 -48.36 56.47 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.11 . . . . 0.0 109.309 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.516 HG23 ' O ' ' A' ' 12' ' ' SER . 37.8 t -53.01 -40.04 35.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.448 1.092 . . . . 0.0 109.321 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.73 -60.42 2.24 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 109.299 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.668 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -49.96 -34.89 10.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.137 . . . . 0.0 109.278 -179.993 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 1.071 HD11 HD11 ' A' ' 45' ' ' LEU . 44.0 mt -71.88 -41.12 68.39 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.252 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.79 -47.07 86.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.53 1.143 . . . . 0.0 109.292 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 12.7 mmt180 -61.99 -48.96 78.01 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 110.297 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -45.04 -59.58 2.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.124 . . . . 0.0 109.311 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 63.2 t -41.78 -55.82 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.3 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 31.6 mt-10 -48.77 -57.98 5.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.142 . . . . 0.0 110.284 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . 0.864 HD13 ' HB3' ' A' ' 33' ' ' GLN . 36.9 mt -51.13 -43.05 61.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 109.339 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' ASP . . . . . 0.403 ' N ' ' HB2' ' A' ' 34' ' ' ALA . 1.3 t0 -59.07 -33.13 70.45 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.108 . . . . 0.0 109.287 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -85.64 -21.69 28.29 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.559 1.162 . . . . 0.0 109.297 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . 0.4 ' O ' ' CB ' ' A' ' 29' ' ' SER . 3.7 mm-40 -86.22 0.32 54.01 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.534 1.146 . . . . 0.0 110.28 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 29' ' ' SER . . . . . 0.4 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 0.8 OUTLIER 77.95 -0.65 2.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 109.974 179.975 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . 0.467 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 0.7 OUTLIER -83.16 58.34 4.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.442 1.088 . . . . 0.0 110.293 179.972 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 31' ' ' TYR . . . . . . . . . . . . . 28.6 m-85 -54.62 -43.8 72.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 110.978 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 32' ' ' GLN . . . . . 0.467 ' HG2' HD22 ' A' ' 79' ' ' LEU . 0.0 OUTLIER -53.64 -19.88 4.56 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.119 . . . . 0.0 110.309 -179.969 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.864 ' HB3' HD13 ' A' ' 25' ' ' LEU . 1.6 mt-30 -102.35 -47.94 4.33 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 110.297 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . 0.605 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -54.67 -31.26 57.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 0.0 109.297 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . 0.635 ' HB2' HG21 ' A' ' 75' ' ' ILE . 3.1 tm? -67.13 -55.3 14.77 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.459 1.099 . . . . 0.0 109.268 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 36' ' ' VAL . . . . . 0.412 HG23 ' O ' ' A' ' 32' ' ' GLN . 31.2 t -53.02 -53.64 20.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 109.284 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 99.8 m -54.44 -52.88 60.42 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.571 1.169 . . . . 0.0 108.268 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 38' ' ' TYR . . . . . 0.824 ' O ' HD12 ' A' ' 42' ' ' ILE . 1.6 m-85 -50.9 -43.61 59.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 110.988 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 48.8 mm-40 -60.65 -49.38 77.76 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 110.298 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 40' ' ' GLU . . . . . 0.668 ' HB2' HG21 ' A' ' 18' ' ' VAL . 0.9 OUTLIER -53.24 -48.8 67.91 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.457 1.098 . . . . 0.0 110.332 -179.977 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 41' ' ' GLY . . . . . 0.584 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -60.84 -46.31 94.77 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.549 1.155 . . . . 0.0 110.958 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 42' ' ' ILE . . . . . 0.824 HD12 ' O ' ' A' ' 38' ' ' TYR . 5.6 mt -60.6 -55.78 22.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.545 0.791 . . . . 0.0 109.313 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 1.8 t70 -50.98 -43.98 60.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 109.327 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 44' ' ' MET . . . . . 0.771 ' O ' HG23 ' A' ' 48' ' ' VAL . 28.4 mtm -64.85 -46.89 79.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.471 1.107 . . . . 0.0 110.986 179.946 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 1.071 HD11 HD11 ' A' ' 19' ' ' LEU . 5.7 mt -61.17 -49.21 78.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 0.0 109.278 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 46' ' ' LEU . . . . . 0.473 ' HA ' HD23 ' A' ' 46' ' ' LEU . 7.1 mt -40.33 -57.01 1.85 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.109 . . . . 0.0 109.277 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 3.6 mt-30 -58.39 -36.66 73.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 110.284 -179.945 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 48' ' ' VAL . . . . . 0.771 HG23 ' O ' ' A' ' 44' ' ' MET . 66.8 t -65.95 -51.1 64.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 0.0 109.275 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 49' ' ' LEU . . . . . 0.491 ' HA ' HD13 ' A' ' 61' ' ' LEU . 1.1 tm? . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.474 1.109 . . . . 0.0 109.338 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . 0.47 ' HA ' ' CD2' ' A' ' 49' ' ' LEU . 6.2 mtp85 . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 110.254 -0.276 . . . . 0.0 110.254 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -55.09 -47.8 74.44 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.47 1.106 . . . . 0.0 108.327 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . 0.41 ' O ' ' HB ' ' A' ' 63' ' ' THR . 73.0 t -70.02 -53.9 21.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.457 1.098 . . . . 0.0 109.311 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 61' ' ' LEU . . . . . 0.491 HD13 ' HA ' ' A' ' 49' ' ' LEU . 25.3 mt -49.87 -65.64 0.53 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.118 . . . . 0.0 109.288 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 8.4 mtt180 -48.33 -31.01 5.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.111 . . . . 0.0 110.264 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 63' ' ' THR . . . . . 0.41 ' HB ' ' O ' ' A' ' 60' ' ' VAL . 1.0 OUTLIER -74.44 -30.7 62.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 0.0 110.405 -179.972 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . 0.58 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 0.8 OUTLIER -78.8 -54.67 5.84 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.117 . . . . 0.0 109.302 -179.989 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 65' ' ' ILE . . . . . 0.592 HG23 HG23 ' A' ' 42' ' ' ILE . 5.1 mt -48.67 -66.72 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.456 1.097 . . . . 0.0 109.291 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 57.0 p -47.82 -47.58 31.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 110.002 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -54.72 -37.37 61.33 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.497 1.123 . . . . 0.0 111.003 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 68' ' ' TYR . . . . . 0.813 ' O ' HD11 ' A' ' 42' ' ' ILE . 39.1 m-85 -85.9 -8.22 58.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.553 0.796 . . . . 0.0 110.985 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 11.8 mtp -88.46 -55.93 3.52 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.481 1.113 . . . . 0.0 111.055 -180.0 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 21.3 t0 -47.12 -52.29 15.76 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.274 179.951 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 17.2 tpt180 -57.94 -47.56 82.54 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.107 . . . . 0.0 110.282 -179.959 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 72' ' ' ALA . . . . . 0.533 ' O ' HD23 ' A' ' 35' ' ' LEU . . . -59.18 -56.67 19.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.541 1.151 . . . . 0.0 109.312 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 73' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -46.38 -63.04 1.1 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.547 1.155 . . . . 0.0 110.29 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 1.3 m-20 -39.86 -44.47 1.65 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 0.0 109.334 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.635 HG21 ' HB2' ' A' ' 35' ' ' LEU . 55.4 mt -67.85 -63.68 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 0.0 109.263 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 76' ' ' LYS . . . . . 0.587 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.2 OUTLIER -39.92 -51.41 2.48 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.45 1.094 . . . . 0.0 109.285 -179.96 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 77' ' ' LYS . . . . . 0.504 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -52.85 -46.15 67.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.124 . . . . 0.0 109.279 -179.985 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 78' ' ' TYR . . . . . 0.466 ' N ' ' O ' ' A' ' 75' ' ' ILE . 0.3 OUTLIER -69.01 -38.61 79.32 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.452 1.095 . . . . 0.0 111.0 -179.998 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 79' ' ' LEU . . . . . 0.596 HD11 ' CG2' ' A' ' 75' ' ' ILE . 56.0 mt . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.446 1.091 . . . . 0.0 109.31 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' SER . . . . . 0.543 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.988 -0.375 . . . . 0.0 109.988 . . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.435 ' O ' ' N ' ' A' ' 16' ' ' VAL . 4.4 m -43.86 -56.64 3.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.559 1.162 . . . . 0.0 110.407 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.629 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -41.64 -40.8 2.03 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.512 1.133 . . . . 0.0 109.28 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . 0.543 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -64.66 -48.4 74.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 109.32 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.435 ' N ' ' O ' ' A' ' 13' ' ' THR . 38.5 t -54.26 -39.75 44.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 109.309 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -74.16 -59.37 2.76 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.557 1.16 . . . . 0.0 109.304 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.64 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -49.65 -36.57 10.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.278 -179.998 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.986 HD11 HD11 ' A' ' 45' ' ' LEU . 39.2 mt -70.32 -43.81 69.55 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.129 . . . . 0.0 109.302 -179.961 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -58.61 -50.82 72.44 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 109.357 179.939 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 14.5 mmt180 -57.85 -52.09 66.93 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 1.158 . . . . 0.0 110.286 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.638 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -44.52 -59.54 2.4 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.424 1.077 . . . . 0.0 109.286 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 2.9 t -41.82 -53.66 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 109.295 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 74.9 mm-40 -52.11 -59.29 4.54 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.471 1.107 . . . . 0.0 110.306 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . 0.636 HD13 ' HB3' ' A' ' 33' ' ' GLN . 45.7 mt -50.08 -40.87 46.8 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.453 1.096 . . . . 0.0 109.295 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' ASP . . . . . 0.557 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.6 OUTLIER -61.43 -37.85 85.01 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 109.333 179.986 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -77.96 -25.22 48.05 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.492 1.12 . . . . 0.0 109.287 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . 0.41 ' O ' ' CB ' ' A' ' 29' ' ' SER . 2.7 mm-40 -84.79 0.89 49.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.132 . . . . 0.0 110.307 179.964 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 29' ' ' SER . . . . . 0.41 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 3.5 p 78.37 0.6 2.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.125 . . . . 0.0 109.953 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . 0.471 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 1.3 mtt85 -84.79 68.61 10.51 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.54 1.15 . . . . 0.0 110.248 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 31' ' ' TYR . . . . . 0.584 ' HB3' HG23 ' A' ' 75' ' ' ILE . 28.6 m-85 -65.73 -37.87 87.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 110.995 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -56.82 -20.53 23.13 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.12 . . . . 0.0 110.294 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.636 ' HB3' HD13 ' A' ' 25' ' ' LEU . 10.0 mt-30 -104.97 -36.35 7.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.485 1.116 . . . . 0.0 110.332 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . 0.605 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -69.27 -22.51 63.81 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 109.305 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . 0.642 HD11 ' HG3' ' A' ' 76' ' ' LYS . 2.6 tm? -67.06 -64.68 0.8 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 1.112 . . . . 0.0 109.304 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 36' ' ' VAL . . . . . 0.484 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 1.8 m -51.34 -49.65 30.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 0.0 109.275 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 37' ' ' CYS . . . . . 0.638 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 75.0 m -51.38 -58.13 7.07 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 108.309 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 38' ' ' TYR . . . . . 0.914 ' O ' HD12 ' A' ' 42' ' ' ILE . 2.5 m-85 -52.24 -39.74 60.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 0.0 110.981 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . 0.472 ' HG3' HD13 ' A' ' 35' ' ' LEU . 5.2 mm-40 -69.16 -44.45 72.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.094 . . . . 0.0 110.278 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 40' ' ' GLU . . . . . 0.64 ' HB2' HG21 ' A' ' 18' ' ' VAL . 1.9 mt-10 -54.01 -44.24 70.73 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.127 . . . . 0.0 110.305 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 41' ' ' GLY . . . . . 0.559 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -68.28 -55.16 13.51 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.5 1.125 . . . . 0.0 111.028 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 42' ' ' ILE . . . . . 0.914 HD12 ' O ' ' A' ' 38' ' ' TYR . 5.9 mt -46.13 -57.0 1.01 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.532 0.783 . . . . 0.0 109.305 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -49.98 -47.31 52.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 109.323 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 44' ' ' MET . . . . . 0.948 ' O ' HG23 ' A' ' 48' ' ' VAL . 30.9 mtm -62.91 -48.35 79.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.109 . . . . 0.0 110.963 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.986 HD11 HD11 ' A' ' 19' ' ' LEU . 15.2 mt -60.51 -53.45 57.43 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 0.0 109.236 -179.941 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 46' ' ' LEU . . . . . 0.472 ' HA ' HD23 ' A' ' 46' ' ' LEU . 6.1 mt -40.57 -56.65 2.04 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.517 1.135 . . . . 0.0 109.25 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 1.5 mt-30 -56.56 -35.33 68.04 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.501 1.126 . . . . 0.0 110.287 -179.956 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 48' ' ' VAL . . . . . 0.948 HG23 ' O ' ' A' ' 44' ' ' MET . 42.4 t -68.19 -50.6 56.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.148 . . . . 0.0 109.296 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 49' ' ' LEU . . . . . 0.561 ' O ' HD22 ' A' ' 49' ' ' LEU . 1.0 OUTLIER . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 0.0 109.303 -179.961 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . 0.495 ' HG2' HD21 ' A' ' 49' ' ' LEU . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 110.273 -0.269 . . . . 0.0 110.273 . . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -47.1 -45.83 22.42 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.11 . . . . 0.0 108.27 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . 0.433 ' O ' ' HB ' ' A' ' 63' ' ' THR . 40.4 t -64.7 -64.97 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.109 . . . . 0.0 109.305 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 61' ' ' LEU . . . . . 0.53 HD13 ' HA ' ' A' ' 49' ' ' LEU . 31.7 mt -41.54 -66.8 0.31 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.541 1.15 . . . . 0.0 109.293 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 2.7 mtt-85 -45.28 -33.67 2.53 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 110.291 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 63' ' ' THR . . . . . 0.433 ' HB ' ' O ' ' A' ' 60' ' ' VAL . 1.0 OUTLIER -78.54 -34.29 47.28 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 110.42 -179.996 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . 0.91 ' HD2' HD22 ' A' ' 45' ' ' LEU . 0.0 OUTLIER -75.11 -51.77 12.66 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.144 . . . . 0.0 109.318 179.972 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 65' ' ' ILE . . . . . 0.819 HG23 HG23 ' A' ' 42' ' ' ILE . 2.8 mt -52.33 -64.24 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.552 1.157 . . . . 0.0 109.277 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 59.8 p -51.82 -44.95 63.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.46 1.1 . . . . 0.0 110.059 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -55.97 -33.03 59.97 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.499 1.124 . . . . 0.0 111.004 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 68' ' ' TYR . . . . . 0.844 ' O ' HD11 ' A' ' 42' ' ' ILE . 27.8 m-85 -89.96 -6.09 56.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 0.779 . . . . 0.0 111.017 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 14.8 mtp -89.95 -44.66 9.74 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.558 1.162 . . . . 0.0 110.976 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 13.9 t0 -56.23 -43.18 78.35 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 109.247 -179.929 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 71' ' ' ARG . . . . . 0.492 ' CZ ' ' OD2' ' A' ' 26' ' ' ASP . 4.6 tpt180 -66.31 -44.13 84.29 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.468 1.105 . . . . 0.0 110.329 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 72' ' ' ALA . . . . . 0.425 ' O ' ' CD2' ' A' ' 35' ' ' LEU . . . -59.29 -49.93 75.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 0.0 109.316 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 73' ' ' GLU . . . . . 0.4 ' O ' ' C ' ' A' ' 74' ' ' ASN . 2.5 mt-10 -54.07 -65.83 0.5 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.525 1.141 . . . . 0.0 110.286 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . 0.4 ' C ' ' O ' ' A' ' 73' ' ' GLU . 0.3 OUTLIER -40.38 -42.34 1.56 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.111 . . . . 0.0 109.301 -179.997 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.602 HG21 ' HB2' ' A' ' 35' ' ' LEU . 48.4 mt -65.14 -61.82 1.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 109.286 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 76' ' ' LYS . . . . . 0.642 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.2 OUTLIER -47.7 -50.99 23.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.536 1.147 . . . . 0.0 109.295 -179.975 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 77' ' ' LYS . . . . . 0.485 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -54.91 -29.19 55.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.479 1.112 . . . . 0.0 109.332 179.994 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 78' ' ' TYR . . . . . 0.426 ' N ' ' O ' ' A' ' 75' ' ' ILE . 0.4 OUTLIER -89.76 -25.19 21.26 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.125 . . . . 0.0 110.979 179.992 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 79' ' ' LEU . . . . . 0.471 ' N ' ' O ' ' A' ' 75' ' ' ILE . 97.6 mt . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.557 1.161 . . . . 0.0 109.284 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' SER . . . . . 0.555 ' O ' HG23 ' A' ' 16' ' ' VAL . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 110.004 -0.369 . . . . 0.0 110.004 . . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.451 ' O ' ' N ' ' A' ' 16' ' ' VAL . 1.2 m -54.77 -61.78 2.09 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.481 1.113 . . . . 0.0 110.387 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.78 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -41.46 -38.3 1.24 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.117 . . . . 0.0 109.272 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . 0.534 ' HB2' ' CB ' ' A' ' 44' ' ' MET . . . -65.53 -49.38 69.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.458 1.099 . . . . 0.0 109.281 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.555 HG23 ' O ' ' A' ' 12' ' ' SER . 41.0 t -50.86 -38.63 17.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.508 1.13 . . . . 0.0 109.309 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -77.27 -58.71 3.12 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.528 1.143 . . . . 0.0 109.3 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.673 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -47.81 -39.09 7.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.549 1.156 . . . . 0.0 109.332 179.972 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 1.086 HD11 HD11 ' A' ' 45' ' ' LEU . 86.8 mt -68.33 -49.67 58.71 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.138 . . . . 0.0 109.289 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.96 -50.44 61.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.123 . . . . 0.0 109.298 -179.941 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 10.1 mmt85 -59.4 -55.07 39.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 110.276 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.564 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -40.33 -59.93 1.19 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.491 1.119 . . . . 0.0 109.335 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 53.9 t -41.44 -51.18 0.75 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.144 . . . . 0.0 109.286 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . 0.444 ' O ' ' N ' ' A' ' 27' ' ' ALA . 36.3 mt-10 -54.33 -61.18 2.47 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 110.289 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . 0.684 HD13 ' HB3' ' A' ' 33' ' ' GLN . 44.5 mt -49.34 -39.5 31.85 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.494 1.121 . . . . 0.0 109.306 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' ASP . . . . . 0.442 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.5 OUTLIER -63.69 -31.1 72.17 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.535 1.147 . . . . 0.0 109.285 -179.964 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . 0.444 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -88.38 -20.31 25.46 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 109.289 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . 0.421 ' O ' ' CB ' ' A' ' 29' ' ' SER . 3.3 mm-40 -86.81 0.83 54.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 110.283 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 29' ' ' SER . . . . . 0.421 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 1.4 p 79.52 0.62 2.23 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.122 . . . . 0.0 110.013 -179.966 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . 0.473 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 8.7 mtt-85 -86.74 57.02 4.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.561 1.163 . . . . 0.0 110.305 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 31' ' ' TYR . . . . . . . . . . . . . 41.1 m-85 -56.16 -31.51 63.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 111.036 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 32' ' ' GLN . . . . . 0.59 ' HG2' HD22 ' A' ' 79' ' ' LEU . 0.0 OUTLIER -64.98 -18.3 65.17 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.506 1.129 . . . . 0.0 110.289 -179.97 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.684 ' HB3' HD13 ' A' ' 25' ' ' LEU . 9.4 mt-30 -106.1 -33.4 7.88 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 110.339 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . 0.578 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -71.02 -20.49 62.39 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.437 1.085 . . . . 0.0 109.287 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . 0.732 HD11 ' HG3' ' A' ' 76' ' ' LYS . 3.2 tm? -70.99 -62.1 1.52 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 0.0 109.306 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 36' ' ' VAL . . . . . 0.479 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 1.5 m -51.37 -48.58 33.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.138 . . . . 0.0 109.29 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 37' ' ' CYS . . . . . 0.564 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 86.1 m -54.47 -54.31 42.67 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.56 1.162 . . . . 0.0 108.246 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 38' ' ' TYR . . . . . 0.9 ' O ' HD12 ' A' ' 42' ' ' ILE . 1.2 m-85 -53.83 -39.31 65.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.146 . . . . 0.0 111.011 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . 0.433 ' HG3' HD13 ' A' ' 35' ' ' LEU . 12.2 mm-40 -70.72 -42.25 70.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.56 1.162 . . . . 0.0 110.303 -179.972 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 40' ' ' GLU . . . . . 0.673 ' HB2' HG21 ' A' ' 18' ' ' VAL . 0.9 OUTLIER -55.15 -41.55 71.95 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 110.266 179.989 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 41' ' ' GLY . . . . . 0.531 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -72.51 -51.83 11.54 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.506 1.129 . . . . 0.0 111.0 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 42' ' ' ILE . . . . . 0.9 HD12 ' O ' ' A' ' 38' ' ' TYR . 6.0 mt -48.4 -50.09 12.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.523 0.778 . . . . 0.0 109.289 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 2.9 t0 -57.03 -43.93 82.41 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.13 . . . . 0.0 109.285 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 44' ' ' MET . . . . . 0.931 ' O ' HG23 ' A' ' 48' ' ' VAL . 24.8 mtm -63.72 -46.64 84.5 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.538 1.149 . . . . 0.0 110.978 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 1.086 HD11 HD11 ' A' ' 19' ' ' LEU . 5.7 mt -62.12 -50.24 72.7 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.464 1.103 . . . . 0.0 109.277 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 46' ' ' LEU . . . . . 0.459 ' HA ' HD23 ' A' ' 46' ' ' LEU . 6.7 mt -39.68 -58.55 1.3 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 0.0 109.282 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 4.1 mt-30 -57.56 -36.57 71.83 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.519 1.137 . . . . 0.0 110.244 -179.947 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 48' ' ' VAL . . . . . 0.931 HG23 ' O ' ' A' ' 44' ' ' MET . 46.9 t -65.42 -64.55 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.467 1.104 . . . . 0.0 109.305 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 49' ' ' LEU . . . . . 0.593 HD23 ' HA ' ' A' ' 58' ' ' ARG . 1.1 tm? . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 0.0 109.287 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . 0.593 ' HA ' HD23 ' A' ' 49' ' ' LEU . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 110.29 -0.263 . . . . 0.0 110.29 . . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -54.53 -52.03 63.31 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 108.279 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . 0.415 ' O ' ' N ' ' A' ' 64' ' ' LYS . 84.6 t -63.85 -59.67 3.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.317 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 61' ' ' LEU . . . . . 0.449 ' O ' ' N ' ' A' ' 64' ' ' LYS . 19.1 mt -45.38 -65.61 0.51 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 0.0 109.301 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 51.5 mtt-85 -47.65 -31.04 4.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.518 1.136 . . . . 0.0 110.298 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 63' ' ' THR . . . . . 0.414 ' HB ' ' O ' ' A' ' 60' ' ' VAL . 1.0 OUTLIER -78.53 -31.33 47.5 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.552 1.157 . . . . 0.0 110.422 -179.989 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . 0.596 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 3.6 mtmm -77.94 -54.57 6.15 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.489 1.118 . . . . 0.0 109.311 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 65' ' ' ILE . . . . . 0.491 HG23 HG23 ' A' ' 42' ' ' ILE . 4.7 mt -45.82 -67.46 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 109.3 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 8.8 t -54.76 -43.72 72.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.453 1.096 . . . . 0.0 109.974 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -54.72 -24.84 34.18 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.496 1.122 . . . . 0.0 111.009 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 68' ' ' TYR . . . . . 0.641 ' O ' HD11 ' A' ' 42' ' ' ILE . 36.8 m-85 -99.68 -11.74 20.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.481 0.753 . . . . 0.0 111.027 179.954 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 12.6 mtp -83.93 -48.37 10.06 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.462 1.101 . . . . 0.0 110.998 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 39.1 t0 -51.94 -50.09 61.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 109.302 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 17.0 tpt180 -62.39 -48.37 80.04 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.514 1.134 . . . . 0.0 110.28 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 72' ' ' ALA . . . . . 0.452 ' O ' ' CD2' ' A' ' 35' ' ' LEU . . . -54.7 -49.87 69.66 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 0.0 109.273 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 73' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -55.94 -64.72 0.77 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.471 1.107 . . . . 0.0 110.266 -179.955 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 1.8 m-20 -40.7 -31.74 0.18 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.46 1.1 . . . . 0.0 109.312 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.551 HG21 ' HB2' ' A' ' 35' ' ' LEU . 62.4 mt -79.39 -60.09 2.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.136 . . . . 0.0 109.305 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 76' ' ' LYS . . . . . 0.732 ' HG3' HD11 ' A' ' 35' ' ' LEU . 1.2 mtmt -46.06 -47.71 17.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.297 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 77' ' ' LYS . . . . . 0.54 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -56.23 -35.34 67.25 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 109.318 -179.985 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 78' ' ' TYR . . . . . 0.5 ' CD1' ' C ' ' A' ' 78' ' ' TYR . 0.1 OUTLIER -81.14 -36.68 29.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.465 1.103 . . . . 0.0 110.994 -179.997 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 79' ' ' LEU . . . . . 0.59 HD22 ' HG2' ' A' ' 32' ' ' GLN . 55.8 mt . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.517 1.136 . . . . 0.0 109.289 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' SER . . . . . 0.787 ' O ' HG23 ' A' ' 16' ' ' VAL . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.012 -0.366 . . . . 0.0 110.012 . . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.3 m -60.28 -59.1 5.94 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.459 1.099 . . . . 0.0 110.378 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.559 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -45.95 -34.46 3.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.478 1.111 . . . . 0.0 109.295 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . 0.433 ' HA ' HG12 ' A' ' 18' ' ' VAL . . . -70.07 -50.21 43.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.112 . . . . 0.0 109.332 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.787 HG23 ' O ' ' A' ' 12' ' ' SER . 38.9 t -50.09 -38.96 15.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.441 1.088 . . . . 0.0 109.298 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -75.12 -59.35 2.78 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.108 . . . . 0.0 109.309 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.602 HG11 ' N ' ' A' ' 41' ' ' GLY . 0.3 OUTLIER -49.38 -31.83 5.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.464 1.103 . . . . 0.0 109.276 179.995 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 1.069 HD11 HD11 ' A' ' 45' ' ' LEU . 76.1 mt -76.41 -43.33 40.81 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.117 . . . . 0.0 109.271 -179.935 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.57 -47.82 82.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.44 1.087 . . . . 0.0 109.339 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.02 -55.67 26.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 110.293 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.67 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -39.99 -57.54 1.61 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.535 1.147 . . . . 0.0 109.317 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 2.9 t -43.01 -53.82 0.85 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.475 1.109 . . . . 0.0 109.285 -179.963 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . 0.449 ' O ' ' N ' ' A' ' 27' ' ' ALA . 80.5 mm-40 -51.55 -62.04 1.87 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.44 1.087 . . . . 0.0 110.324 179.946 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . 0.629 HD13 ' HB3' ' A' ' 33' ' ' GLN . 49.1 mt -46.2 -45.37 16.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 109.32 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -57.0 -36.33 70.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 109.28 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . 0.449 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -81.5 -21.07 38.91 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.534 1.146 . . . . 0.0 109.325 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . 0.412 ' O ' ' CB ' ' A' ' 29' ' ' SER . 2.9 mm-40 -86.65 0.63 54.16 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.12 . . . . 0.0 110.291 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 29' ' ' SER . . . . . 0.412 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 0.7 OUTLIER 78.66 1.17 2.55 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.49 1.119 . . . . 0.0 110.03 -179.962 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . 0.466 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 7.6 mtt-85 -86.4 55.95 3.78 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.518 1.136 . . . . 0.0 110.304 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 31' ' ' TYR . . . . . . . . . . . . . 50.2 m-85 -55.3 -30.04 59.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.122 . . . . 0.0 111.006 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 32' ' ' GLN . . . . . 0.531 ' HG2' HD22 ' A' ' 79' ' ' LEU . 0.0 OUTLIER -66.3 -18.55 65.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.117 . . . . 0.0 110.258 -179.91 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.629 ' HB3' HD13 ' A' ' 25' ' ' LEU . 16.4 mt-30 -106.02 -32.76 8.14 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 0.0 110.29 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . 0.603 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -71.91 -21.28 61.65 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.468 1.105 . . . . 0.0 109.335 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . 0.708 HD11 ' HG3' ' A' ' 76' ' ' LYS . 3.2 tm? -69.37 -62.19 1.48 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.135 . . . . 0.0 109.263 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 36' ' ' VAL . . . . . 0.484 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 1.6 m -51.61 -49.08 35.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 0.0 109.29 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 37' ' ' CYS . . . . . 0.67 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 83.7 m -54.03 -57.57 10.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 108.279 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 38' ' ' TYR . . . . . 0.927 ' O ' HD12 ' A' ' 42' ' ' ILE . 1.8 m-85 -50.95 -39.55 55.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 0.0 110.997 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . 0.504 ' HG3' HD13 ' A' ' 35' ' ' LEU . 3.1 mm-40 -71.95 -40.54 68.61 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 110.298 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 40' ' ' GLU . . . . . 0.578 ' HB2' HG21 ' A' ' 18' ' ' VAL . 1.0 OUTLIER -55.05 -44.86 75.12 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 110.296 179.983 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 41' ' ' GLY . . . . . 0.602 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -71.38 -43.84 53.2 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.522 1.139 . . . . 0.0 111.018 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 42' ' ' ILE . . . . . 0.927 HD12 ' O ' ' A' ' 38' ' ' TYR . 4.7 mt -55.02 -55.89 13.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.52 0.777 . . . . 0.0 109.336 179.955 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -53.89 -37.05 63.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.322 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 44' ' ' MET . . . . . 0.769 ' O ' HG23 ' A' ' 48' ' ' VAL . 28.8 mtm -70.94 -44.72 65.53 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.469 1.106 . . . . 0.0 111.007 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 1.069 HD11 HD11 ' A' ' 19' ' ' LEU . 5.2 mt -65.23 -48.38 73.53 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.134 . . . . 0.0 109.291 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 46' ' ' LEU . . . . . 0.47 ' HA ' HD23 ' A' ' 46' ' ' LEU . 7.0 mt -39.41 -57.45 1.41 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.559 1.162 . . . . 0.0 109.275 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 3.0 mt-30 -57.79 -38.12 74.94 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.513 1.133 . . . . 0.0 110.289 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 48' ' ' VAL . . . . . 0.769 HG23 ' O ' ' A' ' 44' ' ' MET . 64.9 t -65.2 -51.79 60.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 0.0 109.262 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 49' ' ' LEU . . . . . 0.657 HD11 ' NH1' ' A' ' 62' ' ' ARG . 1.3 tm? . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 109.338 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . 0.438 ' HG2' ' CD2' ' A' ' 49' ' ' LEU . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.301 -0.259 . . . . 0.0 110.301 . . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -54.28 -42.53 70.1 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 108.302 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . 0.401 ' O ' ' HB ' ' A' ' 63' ' ' THR . 97.4 t -71.71 -53.71 19.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 109.268 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 61' ' ' LEU . . . . . 0.446 ' O ' ' N ' ' A' ' 64' ' ' LYS . 14.5 mt -52.11 -62.81 1.4 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.293 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 62' ' ' ARG . . . . . 0.657 ' NH1' HD11 ' A' ' 49' ' ' LEU . 2.7 mtt85 -48.63 -29.78 4.71 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.119 . . . . 0.0 110.321 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 63' ' ' THR . . . . . 0.401 ' HB ' ' O ' ' A' ' 60' ' ' VAL . 0.9 OUTLIER -76.26 -30.42 57.83 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.492 1.12 . . . . 0.0 110.378 179.996 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . 0.589 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 0.7 OUTLIER -78.9 -56.22 4.56 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.137 . . . . 0.0 109.299 -179.992 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.6 mt -46.96 -66.23 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.47 1.106 . . . . 0.0 109.33 -179.968 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 94.7 p -52.45 -47.52 66.39 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.127 . . . . 0.0 109.946 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -55.06 -27.4 45.42 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.472 1.108 . . . . 0.0 110.993 -179.963 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 68' ' ' TYR . . . . . 0.707 ' O ' HD11 ' A' ' 42' ' ' ILE . 29.2 m-85 -94.68 -11.41 29.26 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.503 0.766 . . . . 0.0 110.999 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 21.5 mtp -85.63 -53.82 4.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 111.021 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 9.5 t70 -44.84 -47.4 11.05 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.559 1.162 . . . . 0.0 109.3 -180.0 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 10.9 tpt180 -64.3 -48.8 74.26 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 110.288 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 72' ' ' ALA . . . . . 0.462 ' O ' ' CD2' ' A' ' 35' ' ' LEU . . . -55.63 -45.18 77.59 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.311 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 73' ' ' GLU . . . . . 0.416 ' O ' ' N ' ' A' ' 75' ' ' ILE . 1.9 mt-10 -59.23 -68.42 0.28 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 0.0 110.279 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -40.35 -30.22 0.1 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.419 1.074 . . . . 0.0 109.327 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.544 HG21 ' HB2' ' A' ' 35' ' ' LEU . 62.3 mt -78.0 -61.24 1.77 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.445 1.091 . . . . 0.0 109.281 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 76' ' ' LYS . . . . . 0.708 ' HG3' HD11 ' A' ' 35' ' ' LEU . 2.4 mtmt -48.64 -44.48 37.48 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 109.272 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 77' ' ' LYS . . . . . 0.55 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -60.23 -27.48 67.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.412 1.07 . . . . 0.0 109.332 -179.985 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 78' ' ' TYR . . . . . 0.562 ' CD1' ' O ' ' A' ' 78' ' ' TYR . 0.1 OUTLIER -90.19 -30.69 17.43 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 0.0 110.967 -179.981 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 79' ' ' LEU . . . . . 0.543 ' CD1' HG22 ' A' ' 75' ' ' ILE . 48.6 mt . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 -179.957 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' SER . . . . . 0.56 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 110.001 -0.37 . . . . 0.0 110.001 . . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.403 ' O ' ' N ' ' A' ' 16' ' ' VAL . 2.4 m -52.33 -56.44 14.88 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.493 1.121 . . . . 0.0 110.353 -179.951 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.587 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -44.28 -34.85 2.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 0.0 109.294 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . 0.56 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -70.19 -47.26 62.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.431 1.082 . . . . 0.0 109.247 -179.952 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.403 ' N ' ' O ' ' A' ' 13' ' ' THR . 35.9 t -54.76 -40.03 50.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 109.313 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.67 -60.89 1.99 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.121 . . . . 0.0 109.309 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.673 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -50.31 -36.36 13.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 109.328 179.978 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 1.041 HD11 HD11 ' A' ' 45' ' ' LEU . 36.2 mt -69.87 -40.42 75.75 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.138 . . . . 0.0 109.29 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -61.98 -50.99 69.89 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 109.297 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 14.2 mmt180 -57.88 -48.76 78.88 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.11 . . . . 0.0 110.34 179.947 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.487 ' HB2' ' HB2' ' A' ' 37' ' ' CYS . . . -45.97 -61.46 1.73 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.512 1.133 . . . . 0.0 109.257 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 23' ' ' VAL . . . . . 0.411 ' C ' ' O ' ' A' ' 22' ' ' ALA . 3.1 t -39.11 -57.87 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.324 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 81.3 mm-40 -47.6 -59.63 3.13 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.442 1.089 . . . . 0.0 110.286 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . 0.878 HD13 ' HB3' ' A' ' 33' ' ' GLN . 37.6 mt -49.98 -42.09 48.18 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.136 . . . . 0.0 109.245 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 26' ' ' ASP . . . . . 0.518 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.8 OUTLIER -59.98 -32.94 71.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 109.319 -179.968 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -85.06 -22.35 29.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.539 1.15 . . . . 0.0 109.31 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 3.4 mm-40 -85.42 0.13 53.17 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.558 1.161 . . . . 0.0 110.312 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER 76.82 3.44 3.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.104 . . . . 0.0 109.988 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . 0.472 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 4.4 mtt180 -86.54 58.09 4.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 110.311 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 31' ' ' TYR . . . . . 0.451 ' HB3' HG23 ' A' ' 75' ' ' ILE . 27.4 m-85 -53.19 -45.11 68.43 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.499 1.125 . . . . 0.0 110.988 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 32' ' ' GLN . . . . . 0.443 ' O ' HG23 ' A' ' 36' ' ' VAL . 0.0 OUTLIER -52.85 -20.21 3.11 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 1.103 . . . . 0.0 110.266 -179.975 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.878 ' HB3' HD13 ' A' ' 25' ' ' LEU . 1.3 mt-30 -102.19 -48.39 4.22 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 110.324 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . 0.602 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -55.36 -34.25 64.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 109.292 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . 0.629 HD11 ' HG3' ' A' ' 76' ' ' LYS . 3.1 tm? -63.44 -58.04 8.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 0.0 109.302 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 36' ' ' VAL . . . . . 0.443 HG23 ' O ' ' A' ' 32' ' ' GLN . 27.4 t -48.9 -55.27 3.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.108 . . . . 0.0 109.311 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 37' ' ' CYS . . . . . 0.487 ' HB2' ' HB2' ' A' ' 22' ' ' ALA . 77.2 m -53.39 -58.86 5.63 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.512 1.133 . . . . 0.0 108.309 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 38' ' ' TYR . . . . . 0.793 ' O ' HD12 ' A' ' 42' ' ' ILE . 3.7 m-85 -45.53 -43.48 11.89 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.12 . . . . 0.0 111.051 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 32.3 mm-40 -60.8 -50.08 74.9 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 110.279 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 40' ' ' GLU . . . . . 0.673 ' HB2' HG21 ' A' ' 18' ' ' VAL . 0.8 OUTLIER -52.72 -48.03 66.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 110.297 179.977 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 41' ' ' GLY . . . . . 0.557 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -61.43 -48.92 82.29 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.529 1.143 . . . . 0.0 111.01 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 42' ' ' ILE . . . . . 0.793 HD12 ' O ' ' A' ' 38' ' ' TYR . 5.3 mt -55.66 -55.52 17.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.546 0.792 . . . . 0.0 109.319 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -50.61 -46.14 57.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 109.296 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 44' ' ' MET . . . . . 0.771 ' O ' HG23 ' A' ' 48' ' ' VAL . 33.9 mtm -62.8 -49.79 73.54 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 1.124 . . . . 0.0 111.006 -179.955 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 1.041 HD11 HD11 ' A' ' 19' ' ' LEU . 6.4 mt -57.72 -53.38 58.79 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.463 1.102 . . . . 0.0 109.303 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 46' ' ' LEU . . . . . 0.476 ' HA ' HD23 ' A' ' 46' ' ' LEU . 6.6 mt -39.07 -55.46 1.59 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 109.318 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 4.9 mt-30 -60.7 -40.42 92.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.445 1.091 . . . . 0.0 110.276 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 48' ' ' VAL . . . . . 0.771 HG23 ' O ' ' A' ' 44' ' ' MET . 96.5 t -58.75 -53.66 44.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.422 1.077 . . . . 0.0 109.325 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 49' ' ' LEU . . . . . 0.59 HD21 ' HG3' ' A' ' 62' ' ' ARG . 15.2 tp . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.502 1.126 . . . . 0.0 109.303 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . 0.512 ' HA ' HD13 ' A' ' 49' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 110.34 -0.244 . . . . 0.0 110.34 . . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -60.9 -53.8 52.9 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.539 1.15 . . . . 0.0 108.317 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . 0.445 HG12 ' HE3' ' A' ' 64' ' ' LYS . 94.7 t -60.61 -51.73 69.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 109.308 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 61' ' ' LEU . . . . . 0.48 HD13 ' HA ' ' A' ' 49' ' ' LEU . 14.1 mt -52.28 -64.72 0.72 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 109.309 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 62' ' ' ARG . . . . . 0.59 ' HG3' HD21 ' A' ' 49' ' ' LEU . 5.9 mtt180 -46.24 -33.57 3.78 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.429 1.081 . . . . 0.0 110.308 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -77.35 -33.07 55.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.139 . . . . 0.0 110.414 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . 0.523 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 1.5 mtmt -76.26 -59.03 2.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.112 . . . . 0.0 109.307 179.963 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.8 mt -44.52 -66.01 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.123 . . . . 0.0 109.272 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 5.5 t -49.96 -47.81 52.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.122 . . . . 0.0 109.997 180.0 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -52.79 -34.26 44.38 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.546 1.154 . . . . 0.0 110.973 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 68' ' ' TYR . . . . . 0.613 ' CE2' HD13 ' A' ' 19' ' ' LEU . 49.8 m-85 -88.99 -14.05 37.44 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.522 0.777 . . . . 0.0 111.005 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 14.0 mtp -83.74 -47.89 10.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.11 . . . . 0.0 110.967 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 16.1 t70 -57.41 -47.29 82.12 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 109.324 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 6.8 tpt180 -62.11 -47.77 83.15 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.128 . . . . 0.0 110.273 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 72' ' ' ALA . . . . . 0.485 ' HB1' HD22 ' A' ' 35' ' ' LEU . . . -60.48 -51.95 67.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.445 1.091 . . . . 0.0 109.286 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 73' ' ' GLU . . . . . . . . . . . . . 6.2 mt-10 -49.27 -66.64 0.36 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 0.0 110.308 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -40.37 -41.18 1.33 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.539 1.15 . . . . 0.0 109.347 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.611 HG21 ' HB2' ' A' ' 35' ' ' LEU . 31.3 mt -67.95 -58.57 5.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 109.316 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 76' ' ' LYS . . . . . 0.629 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.0 OUTLIER -48.54 -52.07 24.49 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.493 1.12 . . . . 0.0 109.312 -179.976 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 77' ' ' LYS . . . . . 0.479 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -53.76 -29.98 42.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 0.0 109.278 179.993 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 78' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -88.77 -23.81 22.8 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.472 1.107 . . . . 0.0 111.032 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 79' ' ' LEU . . . . . 0.452 ' N ' ' O ' ' A' ' 75' ' ' ILE . 91.4 mt . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 109.313 179.939 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' SER . . . . . 0.551 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.7 OUTLIER . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.05 -0.352 . . . . 0.0 110.05 . . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 3.4 m -43.48 -54.66 4.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 110.386 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.654 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -46.13 -35.67 5.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.47 1.107 . . . . 0.0 109.254 -179.962 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . 0.551 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -70.63 -45.43 65.21 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.111 . . . . 0.0 109.286 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 26.6 t -56.38 -40.53 67.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.576 1.173 . . . . 0.0 109.305 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.91 -60.26 2.33 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.133 . . . . 0.0 109.276 -179.933 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.549 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -50.15 -45.62 23.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.534 1.146 . . . . 0.0 109.299 179.998 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 1.062 HD11 HD11 ' A' ' 45' ' ' LEU . 46.0 mt -60.06 -50.14 74.91 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 0.0 109.306 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -53.49 -57.43 10.7 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.502 1.126 . . . . 0.0 109.278 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 14.9 mmt180 -50.9 -46.31 60.53 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 110.307 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.576 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -50.56 -58.08 6.65 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 109.292 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 2.8 t -43.44 -52.16 1.18 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.465 1.103 . . . . 0.0 109.263 -179.961 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . 0.406 ' O ' ' N ' ' A' ' 27' ' ' ALA . 21.9 mm-40 -53.53 -60.25 3.54 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.533 1.146 . . . . 0.0 110.337 179.967 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . 0.675 HD13 ' HB3' ' A' ' 33' ' ' GLN . 36.1 mt -47.96 -43.39 29.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 109.272 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 26' ' ' ASP . . . . . 0.793 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.5 OUTLIER -58.96 -36.41 74.79 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.507 1.129 . . . . 0.0 109.268 -179.979 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . 0.406 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -78.55 -26.46 45.66 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 109.286 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 7.5 mm-40 -84.61 2.38 41.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.517 1.135 . . . . 0.0 110.326 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 2.5 p 75.41 4.87 4.11 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 0.0 110.006 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . 0.479 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 68.6 mtt180 -86.97 61.42 6.79 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.523 1.139 . . . . 0.0 110.291 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 31' ' ' TYR . . . . . 0.482 ' HB3' HG23 ' A' ' 75' ' ' ILE . 26.3 m-85 -59.84 -38.14 81.21 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.545 1.153 . . . . 0.0 110.956 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 32' ' ' GLN . . . . . 0.517 ' HG2' HD22 ' A' ' 79' ' ' LEU . 0.3 OUTLIER -56.02 -20.54 17.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 110.294 -179.965 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.675 ' HB3' HD13 ' A' ' 25' ' ' LEU . 6.8 mt-30 -106.01 -39.82 5.87 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.496 1.122 . . . . 0.0 110.3 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . 0.613 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -65.16 -22.09 66.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.14 . . . . 0.0 109.281 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . 0.596 ' HB2' HG21 ' A' ' 75' ' ' ILE . 2.9 tm? -69.02 -65.24 0.73 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 36' ' ' VAL . . . . . 0.449 ' O ' ' CG ' ' A' ' 40' ' ' GLU . 1.9 m -51.24 -46.86 33.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.459 1.1 . . . . 0.0 109.315 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 37' ' ' CYS . . . . . 0.576 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 80.0 m -54.53 -55.04 33.23 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.509 1.131 . . . . 0.0 108.322 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 38' ' ' TYR . . . . . 0.936 ' O ' HD12 ' A' ' 42' ' ' ILE . 1.9 m-85 -54.6 -37.2 65.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.126 . . . . 0.0 111.036 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . 0.49 ' HG3' HD13 ' A' ' 35' ' ' LEU . 3.9 mm-40 -74.81 -37.98 62.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 110.294 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 40' ' ' GLU . . . . . 0.549 ' HB2' HG21 ' A' ' 18' ' ' VAL . 1.2 mm-40 -57.05 -41.59 78.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.413 1.071 . . . . 0.0 110.269 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 41' ' ' GLY . . . . . 0.457 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -72.7 -52.36 9.92 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.465 1.103 . . . . 0.0 111.02 179.959 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 42' ' ' ILE . . . . . 0.936 HD12 ' O ' ' A' ' 38' ' ' TYR . 4.8 mt -45.94 -50.91 3.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.489 0.758 . . . . 0.0 109.286 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -55.18 -45.97 75.8 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.536 1.147 . . . . 0.0 109.283 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 44' ' ' MET . . . . . 0.87 ' O ' HG23 ' A' ' 48' ' ' VAL . 30.4 mtm -63.34 -50.34 70.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.132 . . . . 0.0 111.016 -179.966 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 1.062 HD11 HD11 ' A' ' 19' ' ' LEU . 6.8 mt -57.91 -50.4 73.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.315 179.948 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 46' ' ' LEU . . . . . 0.44 ' HA ' HD23 ' A' ' 46' ' ' LEU . 6.8 mt -39.68 -59.53 1.13 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.462 1.101 . . . . 0.0 109.304 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 4.7 mt-30 -56.77 -36.05 69.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 110.265 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 48' ' ' VAL . . . . . 0.87 HG23 ' O ' ' A' ' 44' ' ' MET . 43.1 t -67.47 -65.34 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 109.292 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 49' ' ' LEU . . . . . 0.885 HD11 ' HG3' ' A' ' 62' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.474 1.109 . . . . 0.0 109.318 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . 0.477 ' HG2' ' CD2' ' A' ' 49' ' ' LEU . 2.3 mtp85 . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 110.33 -0.248 . . . . 0.0 110.33 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -59.22 -58.43 8.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 108.308 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 59.8 t -54.51 -48.89 69.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.453 1.096 . . . . 0.0 109.272 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 61' ' ' LEU . . . . . 0.632 HD13 ' HA ' ' A' ' 49' ' ' LEU . 30.2 mt -54.93 -61.21 2.46 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.551 1.157 . . . . 0.0 109.295 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 62' ' ' ARG . . . . . 0.885 ' HG3' HD11 ' A' ' 49' ' ' LEU . 0.4 OUTLIER -48.08 -29.2 3.36 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 110.333 -179.996 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -80.85 -30.16 35.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.132 . . . . 0.0 110.4 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . 0.589 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 3.1 mtmt -80.32 -56.63 4.07 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 0.0 109.316 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 5.7 mt -48.06 -64.54 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.507 1.129 . . . . 0.0 109.32 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 11.4 t -53.72 -49.9 67.1 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 109.986 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -52.88 -27.72 29.87 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.512 1.132 . . . . 0.0 111.019 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 68' ' ' TYR . . . . . 0.747 ' CE2' HD13 ' A' ' 19' ' ' LEU . 22.0 m-85 -93.61 -15.13 25.68 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.497 0.763 . . . . 0.0 111.001 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 16.8 mtp -80.5 -41.18 24.76 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.51 1.131 . . . . 0.0 110.991 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 47.2 t0 -60.11 -46.89 88.09 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.447 1.092 . . . . 0.0 109.314 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 10.9 tpt180 -61.32 -46.7 89.17 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 110.274 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -58.4 -55.45 34.89 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 1.119 . . . . 0.0 109.316 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 73' ' ' GLU . . . . . 0.41 ' O ' ' C ' ' A' ' 74' ' ' ASN . 1.0 OUTLIER -47.71 -67.68 0.25 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 0.0 110.314 179.984 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . 0.41 ' C ' ' O ' ' A' ' 73' ' ' GLU . 0.3 OUTLIER -39.53 -46.24 1.7 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.48 1.113 . . . . 0.0 109.292 179.999 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.793 HD11 ' OD1' ' A' ' 26' ' ' ASP . 41.7 mt -62.83 -60.94 1.95 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.509 1.131 . . . . 0.0 109.29 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 76' ' ' LYS . . . . . 0.582 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.1 OUTLIER -47.62 -51.59 20.82 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 109.297 -179.999 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 77' ' ' LYS . . . . . 0.5 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -55.16 -30.89 60.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.463 1.102 . . . . 0.0 109.319 179.987 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 78' ' ' TYR . . . . . 0.402 ' N ' ' O ' ' A' ' 75' ' ' ILE . 0.6 OUTLIER -86.84 -24.09 25.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 111.012 179.981 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 79' ' ' LEU . . . . . 0.554 HD12 ' HG ' ' A' ' 35' ' ' LEU . 90.2 mt . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 109.332 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.966 0 N-CA-C 111.021 -0.832 . . . . 0.0 111.021 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -154.88 133.54 12.05 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 0.758 . . . . 0.0 110.004 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -57.58 104.67 0.19 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.106 . . . . 0.0 110.031 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 177.25 127.6 1.07 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.557 1.16 . . . . 0.0 110.972 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 46.9 t -86.35 87.85 7.51 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.465 0.744 . . . . 0.0 110.01 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 30.0 t -139.71 -58.22 0.57 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 110.018 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -78.95 -141.55 2.08 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.504 1.128 . . . . 0.0 111.015 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 15.7 mt-30 61.03 96.96 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.483 0.755 . . . . 0.0 110.282 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . 0.528 ' HA ' HG21 ' A' ' 13' ' ' THR . 3.0 t70 -153.21 137.7 16.77 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.478 1.111 . . . . 0.0 109.267 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -176.53 -168.34 0.23 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.538 1.149 . . . . 0.0 110.05 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -75.36 -67.28 0.67 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.528 1.143 . . . . 0.0 109.282 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . 0.591 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.9 OUTLIER -57.35 -27.23 62.07 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.486 1.116 . . . . 0.0 110.028 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.528 HG21 ' HA ' ' A' ' 9' ' ' ASP . 1.2 m -50.0 -57.28 7.89 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.526 1.141 . . . . 0.0 110.389 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.57 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -45.12 -35.74 3.31 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.524 1.14 . . . . 0.0 109.305 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . 0.591 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -67.65 -42.89 81.53 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 0.0 109.264 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.45 ' N ' ' O ' ' A' ' 13' ' ' THR . 35.4 t -58.13 -40.44 77.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 109.319 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.36 -59.15 2.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 109.275 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.601 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -50.24 -46.26 25.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.474 1.109 . . . . 0.0 109.244 -179.948 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.976 HD11 HD11 ' A' ' 45' ' ' LEU . 43.8 mt -59.88 -50.05 75.31 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.479 1.112 . . . . 0.0 109.267 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 3.2 mttm -53.96 -57.37 11.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.143 . . . . 0.0 109.31 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 17.5 mmt180 -50.53 -46.79 57.58 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 110.305 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.612 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -49.2 -62.01 1.77 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.467 1.104 . . . . 0.0 109.298 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . 0.411 ' C ' ' O ' ' A' ' 22' ' ' ALA . 2.8 t -39.56 -57.13 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 0.0 109.288 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 17.2 mm-40 -47.38 -62.83 1.24 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.113 . . . . 0.0 110.311 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.751 HD13 ' HB3' ' A' ' 33' ' ' GLN . 36.1 mt -47.4 -43.66 23.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.343 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' ASP . . . . . 0.698 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.4 OUTLIER -57.49 -38.69 74.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.449 1.093 . . . . 0.0 109.326 179.968 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -75.49 -25.17 57.08 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.451 1.095 . . . . 0.0 109.304 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -84.29 0.51 48.79 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.542 1.151 . . . . 0.0 110.364 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER 76.89 5.1 3.38 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 0.0 110.001 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . 0.471 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 3.8 mtt180 -88.35 57.57 4.31 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.522 1.139 . . . . 0.0 110.291 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' TYR . . . . . 0.663 ' HB3' HG23 ' A' ' 75' ' ' ILE . 28.0 m-85 -55.5 -35.18 65.32 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.112 . . . . 0.0 111.022 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' GLN . . . . . 0.457 ' HG2' HD22 ' A' ' 79' ' ' LEU . 0.0 OUTLIER -58.93 -18.59 34.94 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 0.0 110.306 -179.982 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.751 ' HB3' HD13 ' A' ' 25' ' ' LEU . 7.0 mt-30 -107.06 -38.52 6.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.452 1.095 . . . . 0.0 110.293 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . 0.6 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -68.65 -20.75 64.47 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.53 1.144 . . . . 0.0 109.286 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . 0.648 HD11 ' HG3' ' A' ' 76' ' ' LYS . 2.7 tm? -68.47 -63.91 0.97 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.12 . . . . 0.0 109.323 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' VAL . . . . . 0.476 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 2.0 m -52.76 -49.3 47.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.558 1.161 . . . . 0.0 109.316 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' CYS . . . . . 0.612 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 78.3 m -51.31 -53.28 37.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.106 . . . . 0.0 108.319 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' TYR . . . . . 0.91 ' O ' HD12 ' A' ' 42' ' ' ILE . 1.7 m-85 -56.79 -37.33 70.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.55 1.156 . . . . 0.0 111.016 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.443 ' HG3' HD13 ' A' ' 35' ' ' LEU . 3.7 mm-40 -73.19 -39.46 65.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 110.304 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' GLU . . . . . 0.601 ' HB2' HG21 ' A' ' 18' ' ' VAL . 1.3 mm-40 -57.15 -39.58 75.49 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 110.337 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . 0.436 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -74.79 -51.93 7.53 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.472 1.107 . . . . 0.0 111.033 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' ILE . . . . . 0.91 HD12 ' O ' ' A' ' 38' ' ' TYR . 5.8 mt -47.53 -50.79 8.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.514 0.773 . . . . 0.0 109.28 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 2.7 t0 -57.46 -41.86 81.38 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.114 . . . . 0.0 109.269 -179.936 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . 0.854 ' O ' HG23 ' A' ' 48' ' ' VAL . 31.3 mtm -67.44 -45.99 74.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 110.996 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.976 HD11 HD11 ' A' ' 19' ' ' LEU . 5.1 mt -62.3 -49.33 76.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 109.327 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' LEU . . . . . 0.47 ' HA ' HD23 ' A' ' 46' ' ' LEU . 6.9 mt -40.0 -57.21 1.68 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.515 1.135 . . . . 0.0 109.287 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 3.2 mt-30 -58.44 -37.28 75.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.12 . . . . 0.0 110.293 -179.962 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' VAL . . . . . 0.854 HG23 ' O ' ' A' ' 44' ' ' MET . 53.0 t -64.2 -53.29 45.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.552 1.157 . . . . 0.0 109.342 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.478 ' O ' HD22 ' A' ' 49' ' ' LEU . 1.0 OUTLIER -57.6 -50.65 72.44 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.494 1.121 . . . . 0.0 109.347 179.981 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 3.3 mmtt -44.25 -38.72 3.99 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 109.304 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -102.25 45.32 1.38 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.519 1.137 . . . . 0.0 111.007 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . 0.68 HG21 HD12 ' A' ' 61' ' ' LEU . 90.9 m -133.75 101.48 5.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.454 0.737 . . . . 0.0 110.369 -179.949 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -77.74 -30.89 51.81 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.501 1.126 . . . . 0.0 109.291 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -43.49 112.88 0.43 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 110.311 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' SER . . . . . . . . . . . . . 92.6 p -60.33 -23.78 64.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 0.0 109.98 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' SER . . . . . 0.429 ' O ' ' N ' ' A' ' 59' ' ' CYS . 62.2 m -87.88 -64.62 1.12 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.569 1.168 . . . . 0.0 110.032 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -40.35 -48.06 2.63 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.269 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . 0.448 ' HA ' HD23 ' A' ' 49' ' ' LEU . 0.2 OUTLIER -50.56 -47.36 57.79 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.497 1.123 . . . . 0.0 110.271 -179.986 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.429 ' N ' ' O ' ' A' ' 56' ' ' SER . 0.2 OUTLIER -55.89 -56.32 22.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.468 1.105 . . . . 0.0 108.358 179.965 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 94.6 t -56.02 -55.7 16.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.107 . . . . 0.0 109.265 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 61' ' ' LEU . . . . . 0.68 HD12 HG21 ' A' ' 52' ' ' THR . 18.1 mt -51.18 -66.46 0.38 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.475 1.109 . . . . 0.0 109.276 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 7.1 mtp180 -47.17 -32.21 4.18 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.478 1.112 . . . . 0.0 110.274 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -73.87 -33.22 63.98 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.137 . . . . 0.0 110.396 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . 0.578 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 2.2 mttt -75.97 -54.31 7.07 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 109.325 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . 0.434 HG23 HG23 ' A' ' 42' ' ' ILE . 5.7 mt -48.84 -66.76 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 109.301 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 5.3 t -50.61 -47.47 58.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.112 . . . . 0.0 110.001 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -55.68 -24.53 40.51 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.532 1.145 . . . . 0.0 111.017 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 68' ' ' TYR . . . . . 0.814 ' CE2' HD13 ' A' ' 19' ' ' LEU . 22.8 m-85 -99.08 -10.05 23.08 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.568 0.804 . . . . 0.0 110.983 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 17.4 mtp -85.15 -43.83 13.49 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 111.003 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 25.3 t0 -55.83 -53.94 50.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.452 1.095 . . . . 0.0 109.291 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 19.7 tpt180 -55.61 -53.82 51.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 110.334 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 72' ' ' ALA . . . . . 0.402 ' O ' ' CD2' ' A' ' 35' ' ' LEU . . . -47.93 -53.03 17.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.569 1.168 . . . . 0.0 109.301 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 73' ' ' GLU . . . . . 0.422 ' O ' ' C ' ' A' ' 74' ' ' ASN . 0.6 OUTLIER -53.11 -66.85 0.31 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.424 1.077 . . . . 0.0 110.319 -179.989 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . 0.422 ' C ' ' O ' ' A' ' 73' ' ' GLU . 1.5 m-20 -38.85 -40.06 0.59 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.482 1.114 . . . . 0.0 109.31 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.698 HD11 ' OD1' ' A' ' 26' ' ' ASP . 49.0 mt -68.73 -62.78 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 0.0 109.297 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . 0.648 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.8 OUTLIER -47.12 -50.85 19.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.315 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . 0.417 ' N ' ' HE2' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -55.08 -29.58 57.85 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.537 1.148 . . . . 0.0 109.274 179.999 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 78' ' ' TYR . . . . . 0.57 ' CE1' ' HG3' ' A' ' 82' ' ' GLU . 0.4 OUTLIER -89.49 -24.61 21.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.107 . . . . 0.0 111.013 -179.975 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 79' ' ' LEU . . . . . 0.467 ' N ' ' O ' ' A' ' 75' ' ' ILE . 97.0 mt -78.41 -42.23 30.77 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.467 1.104 . . . . 0.0 109.28 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 10.5 t70 -58.46 -42.5 87.57 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.484 1.115 . . . . 0.0 109.27 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 19.3 pt20 -74.5 -36.52 63.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.11 . . . . 0.0 110.309 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . 0.57 ' HG3' ' CE1' ' A' ' 78' ' ' TYR . 1.9 mm-40 -67.61 -23.53 65.38 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 0.0 110.335 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 83' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -67.5 -64.04 0.94 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.446 1.091 . . . . 0.0 109.272 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -61.51 -30.9 70.91 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.51 1.131 . . . . 0.0 110.305 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . 0.4 ' O ' ' C ' ' A' ' 86' ' ' GLY . 54.4 m-20 -57.34 -28.34 63.03 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.144 . . . . 0.0 109.324 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . 0.405 ' O ' ' C ' ' A' ' 87' ' ' LYS . . . -37.39 -43.24 1.02 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.487 1.117 . . . . 0.0 110.949 -179.942 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 87' ' ' LYS . . . . . 0.405 ' C ' ' O ' ' A' ' 86' ' ' GLY . 6.5 mttt 39.32 49.97 1.9 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.458 0.74 . . . . 0.0 109.289 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -157.81 111.4 2.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 109.982 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 176.53 -165.53 35.89 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.472 1.107 . . . . 0.0 111.011 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 -42.07 0.58 Allowed 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.455 1.766 . . . . 0.0 110.995 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 91.3 p -172.0 111.93 0.29 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.535 1.147 . . . . 0.0 110.004 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 63.22 166.29 0.13 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.481 1.113 . . . . 0.0 110.004 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.965 0 O-C-N 124.542 1.151 . . . . 0.0 111.017 -179.953 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.99 0 N-CA-C 110.992 -0.843 . . . . 0.0 110.992 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 31.0 t -178.74 -58.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 0.767 . . . . 0.0 109.998 179.948 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -130.45 -57.87 1.06 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.448 1.092 . . . . 0.0 110.009 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -98.66 -133.55 8.08 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.488 1.117 . . . . 0.0 111.046 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 5.6 m -171.1 163.79 7.33 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 0.746 . . . . 0.0 109.989 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 74.7 m 62.68 148.83 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.526 1.141 . . . . 0.0 109.992 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -68.38 99.95 0.62 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.461 1.101 . . . . 0.0 111.012 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 1.1 mt-30 -44.91 112.26 0.41 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 0.768 . . . . 0.0 110.31 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 56.3 m-20 -162.64 46.06 0.14 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.547 1.154 . . . . 0.0 109.342 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 67.7 m -98.04 91.46 5.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.534 1.146 . . . . 0.0 110.036 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -100.01 -66.11 0.93 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.128 . . . . 0.0 109.282 -179.953 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . 0.456 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.7 OUTLIER -52.52 -26.15 12.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.128 . . . . 0.0 110.015 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 17.7 m -50.24 -50.98 48.25 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.493 1.121 . . . . 0.0 110.417 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.617 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -45.9 -39.76 9.16 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.472 1.108 . . . . 0.0 109.287 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . 0.456 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -66.1 -50.16 65.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 0.0 109.282 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 32.8 t -50.5 -40.58 18.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.117 . . . . 0.0 109.294 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -73.0 -59.81 2.53 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.446 1.091 . . . . 0.0 109.318 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.63 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -49.65 -32.07 6.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 109.259 -179.978 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 1.104 HD11 HD11 ' A' ' 45' ' ' LEU . 70.7 mt -75.98 -40.81 53.05 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 109.292 -179.956 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.91 -46.39 88.04 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.111 . . . . 0.0 109.323 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 15.2 mmt180 -61.89 -49.42 76.28 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.495 1.122 . . . . 0.0 110.309 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.649 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -48.3 -53.24 17.99 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.535 1.147 . . . . 0.0 109.277 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 2.6 t -48.79 -47.21 16.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 109.319 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 0.429 ' O ' ' N ' ' A' ' 27' ' ' ALA . 15.5 mm-40 -57.79 -61.86 2.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 110.3 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.777 HD13 ' HB3' ' A' ' 33' ' ' GLN . 36.3 mt -47.24 -45.12 23.37 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.109 . . . . 0.0 109.3 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' ASP . . . . . 0.702 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.4 OUTLIER -57.05 -34.93 68.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 109.297 179.989 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.429 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -78.23 -26.84 47.51 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.533 1.146 . . . . 0.0 109.326 -180.0 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 0.425 ' O ' ' CB ' ' A' ' 29' ' ' SER . 3.8 mm-40 -83.25 -1.33 52.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 110.284 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' SER . . . . . 0.425 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 2.7 p 79.55 5.36 2.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 109.974 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . 0.463 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 9.7 mtt-85 -88.24 55.99 3.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.115 . . . . 0.0 110.317 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' TYR . . . . . 0.584 ' HB3' HG23 ' A' ' 75' ' ' ILE . 27.4 m-85 -53.47 -37.33 62.56 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.127 . . . . 0.0 111.009 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' GLN . . . . . 0.426 ' HG2' HD22 ' A' ' 79' ' ' LEU . 0.0 OUTLIER -58.54 -17.98 25.86 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.477 1.111 . . . . 0.0 110.281 -179.985 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.777 ' HB3' HD13 ' A' ' 25' ' ' LEU . 6.8 mt-30 -106.48 -37.21 6.56 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.513 1.133 . . . . 0.0 110.282 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . 0.598 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -70.16 -19.9 63.17 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.437 1.086 . . . . 0.0 109.283 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . 0.657 HD11 ' HG3' ' A' ' 76' ' ' LYS . 2.6 tm? -68.75 -64.31 0.89 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.557 1.161 . . . . 0.0 109.291 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 36' ' ' VAL . . . . . 0.483 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 2.0 m -51.14 -49.73 27.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 109.329 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 37' ' ' CYS . . . . . 0.649 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 85.9 m -50.94 -58.45 6.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.447 1.092 . . . . 0.0 108.29 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 38' ' ' TYR . . . . . 0.91 ' O ' HD12 ' A' ' 42' ' ' ILE . 2.2 m-85 -51.77 -37.39 51.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.461 1.101 . . . . 0.0 110.968 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.466 ' HG3' HD13 ' A' ' 35' ' ' LEU . 3.7 mm-40 -72.11 -40.9 67.81 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 110.299 -179.956 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 40' ' ' GLU . . . . . 0.63 ' HB2' HG21 ' A' ' 18' ' ' VAL . 2.3 mm-40 -57.23 -42.11 80.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 0.0 110.299 179.946 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . 0.543 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -70.32 -48.12 39.82 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.447 1.092 . . . . 0.0 110.933 -179.929 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 42' ' ' ILE . . . . . 0.91 HD12 ' O ' ' A' ' 38' ' ' TYR . 5.7 mt -53.38 -51.04 44.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.536 0.786 . . . . 0.0 109.288 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 5.0 t0 -56.14 -42.6 77.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 0.0 109.276 -179.967 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . 0.984 ' O ' HG23 ' A' ' 48' ' ' VAL . 28.4 mtm -66.41 -46.61 75.97 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.509 1.13 . . . . 0.0 110.963 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 1.104 HD11 HD11 ' A' ' 19' ' ' LEU . 7.3 mt -61.67 -52.0 66.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.268 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 46' ' ' LEU . . . . . 0.416 ' C ' ' O ' ' A' ' 45' ' ' LEU . 6.9 mt -39.0 -58.52 1.1 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 109.3 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 4.7 mt-30 -58.15 -38.93 77.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.477 1.11 . . . . 0.0 110.328 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 48' ' ' VAL . . . . . 0.984 HG23 ' O ' ' A' ' 44' ' ' MET . 61.7 t -61.33 -52.52 60.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 109.288 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.419 ' CD1' ' HA ' ' A' ' 58' ' ' ARG . 28.9 tp -51.24 -51.77 50.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.277 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 26.2 mmtt -40.83 -35.58 0.52 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 109.309 -179.955 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -87.51 -44.39 5.55 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.532 1.145 . . . . 0.0 110.946 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . 0.88 HG21 HD12 ' A' ' 61' ' ' LEU . 30.9 m -45.22 107.34 0.09 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 0.776 . . . . 0.0 110.356 -179.96 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 13.8 mtmm -92.0 -29.33 16.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 0.0 109.284 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -52.34 108.58 0.31 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.453 1.096 . . . . 0.0 110.334 179.937 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 55' ' ' SER . . . . . . . . . . . . . 96.3 p -46.32 -43.65 16.06 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.485 1.116 . . . . 0.0 110.026 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 47.4 m -65.27 -62.66 1.4 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.129 . . . . 0.0 110.047 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 10.7 mttp -40.59 -57.89 1.74 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.112 . . . . 0.0 109.276 179.941 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . 0.419 ' HA ' ' CD1' ' A' ' 49' ' ' LEU . 3.0 mtt180 -44.11 -44.64 7.71 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 0.0 110.267 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.4 OUTLIER -57.25 -53.58 56.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.525 1.14 . . . . 0.0 108.306 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 67.8 t -57.67 -47.24 86.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.48 1.113 . . . . 0.0 109.304 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 61' ' ' LEU . . . . . 0.88 HD12 HG21 ' A' ' 52' ' ' THR . 15.2 mt -57.14 -62.97 1.38 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.311 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 4.5 mtp180 -46.46 -32.94 3.61 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.446 1.091 . . . . 0.0 110.292 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -76.8 -33.12 58.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.439 1.087 . . . . 0.0 110.44 179.958 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . 0.54 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 1.4 mttm -76.19 -58.07 3.5 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 109.311 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.7 mt -45.16 -65.71 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.493 1.12 . . . . 0.0 109.275 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 54.0 p -52.2 -48.96 64.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 109.954 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -54.17 -26.59 36.17 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.518 1.136 . . . . 0.0 111.012 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 68' ' ' TYR . . . . . 0.581 ' CE2' HD13 ' A' ' 19' ' ' LEU . 27.6 m-85 -96.04 -14.79 22.68 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.54 0.788 . . . . 0.0 111.05 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 15.6 mtp -82.62 -35.9 26.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.124 . . . . 0.0 110.999 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 16.2 t70 -62.41 -49.53 75.11 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 109.298 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 4.6 tpt180 -59.83 -44.54 93.99 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 110.315 179.936 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -58.91 -57.74 11.74 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 109.252 -179.941 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 73' ' ' GLU . . . . . 0.41 ' O ' ' C ' ' A' ' 74' ' ' ASN . 0.8 OUTLIER -48.11 -66.4 0.41 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 0.0 110.348 179.984 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . 0.41 ' C ' ' O ' ' A' ' 73' ' ' GLU . 0.4 OUTLIER -39.61 -45.12 1.58 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.537 1.148 . . . . 0.0 109.342 179.974 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.702 HD11 ' OD1' ' A' ' 26' ' ' ASP . 54.5 mt -63.51 -62.36 1.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 109.282 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . 0.657 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.2 OUTLIER -46.42 -51.44 15.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.115 . . . . 0.0 109.323 179.97 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . 0.525 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -54.89 -31.46 59.93 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.509 1.131 . . . . 0.0 109.288 -179.962 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 78' ' ' TYR . . . . . 0.569 ' CE1' ' HG3' ' A' ' 82' ' ' GLU . 0.5 OUTLIER -86.84 -24.66 24.87 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 0.0 110.977 -179.967 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 79' ' ' LEU . . . . . 0.466 ' N ' ' O ' ' A' ' 75' ' ' ILE . 98.1 mt -79.28 -42.89 24.8 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 0.0 109.303 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 55.6 t0 -57.85 -39.83 78.68 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 109.3 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 14.1 pt20 -76.39 -41.72 46.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.545 1.153 . . . . 0.0 110.286 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . 0.569 ' HG3' ' CE1' ' A' ' 78' ' ' TYR . 3.4 mm-40 -60.83 -29.55 69.56 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.099 . . . . 0.0 110.276 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 83' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.02 -59.11 4.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.143 . . . . 0.0 109.315 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 8.2 pt-20 -67.02 -26.36 66.74 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 0.0 110.283 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 34.4 m-20 -85.2 9.77 14.16 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.11 . . . . 0.0 109.27 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . 0.411 ' O ' ' C ' ' A' ' 87' ' ' LYS . . . -57.1 -27.96 57.93 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.495 1.122 . . . . 0.0 111.054 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 87' ' ' LYS . . . . . 0.411 ' C ' ' O ' ' A' ' 86' ' ' GLY . 22.2 mmmt 39.71 57.36 2.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.451 0.736 . . . . 0.0 109.31 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 16.4 m -73.81 140.11 45.6 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 0.0 110.024 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . -97.83 -162.78 31.17 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.532 1.145 . . . . 0.0 111.034 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 56.91 4.4 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.493 1.786 . . . . 0.0 111.042 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 40.2 t -96.56 81.74 3.26 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.129 . . . . 0.0 109.997 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 14.5 t 47.18 78.8 0.07 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.474 1.109 . . . . 0.0 109.97 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.031 0 O-C-N 124.461 1.1 . . . . 0.0 111.019 179.952 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.039 0 N-CA-C 110.985 -0.846 . . . . 0.0 110.985 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 45.6 t -86.04 -58.14 2.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 0.765 . . . . 0.0 109.98 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 20.4 p -164.79 -58.14 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.563 1.165 . . . . 0.0 109.977 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 161.93 137.3 2.17 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.498 1.124 . . . . 0.0 110.984 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 68.1 m 40.56 77.91 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.459 0.74 . . . . 0.0 109.979 179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -126.44 172.09 10.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 109.991 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -55.13 98.91 0.06 OUTLIER Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.493 1.121 . . . . 0.0 111.006 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 5.5 pt20 -50.44 111.99 0.62 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.467 0.745 . . . . 0.0 110.345 179.962 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 64.2 m-20 -163.94 55.38 0.16 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.508 1.13 . . . . 0.0 109.369 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -105.9 -175.51 2.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 110.048 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 19.5 t0 -77.46 -63.97 1.25 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.559 1.162 . . . . 0.0 109.338 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . 0.6 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.3 OUTLIER -66.82 -34.11 77.08 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.501 1.126 . . . . 0.0 109.956 -179.982 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.401 ' O ' ' C ' ' A' ' 14' ' ' ALA . 1.3 m -45.41 -60.03 2.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 110.363 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.548 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -40.39 -39.24 0.94 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 109.295 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . 0.6 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -65.83 -52.99 45.86 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.453 1.095 . . . . 0.0 109.29 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 29.0 t -49.64 -40.42 15.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 109.326 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.66 -60.18 2.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.465 1.103 . . . . 0.0 109.31 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.639 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -49.04 -32.1 4.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 109.3 179.947 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 1.029 HD11 HD11 ' A' ' 45' ' ' LEU . 73.5 mt -76.24 -40.4 52.06 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.526 1.141 . . . . 0.0 109.327 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.51 -46.17 87.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.439 1.087 . . . . 0.0 109.299 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 15.1 mmt180 -61.85 -52.57 63.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 0.0 110.278 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.699 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -44.5 -58.75 2.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 0.0 109.321 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 2.8 t -41.74 -54.61 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.482 1.113 . . . . 0.0 109.312 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 0.429 ' O ' ' N ' ' A' ' 27' ' ' ALA . 7.1 mm-40 -50.48 -62.5 1.55 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.504 1.128 . . . . 0.0 110.323 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.717 HD13 ' HB3' ' A' ' 33' ' ' GLN . 32.9 mt -46.57 -45.42 18.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 0.0 109.322 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' ASP . . . . . 0.71 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.3 OUTLIER -56.3 -36.85 69.12 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.498 1.124 . . . . 0.0 109.264 -179.982 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.429 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -76.63 -26.12 54.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 0.0 109.253 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 0.409 ' O ' ' CB ' ' A' ' 29' ' ' SER . 4.3 mm-40 -83.39 -1.43 53.4 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.515 1.134 . . . . 0.0 110.273 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' SER . . . . . 0.409 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 2.7 p 78.41 6.92 2.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.537 1.148 . . . . 0.0 109.985 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . 0.462 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 4.3 mtt180 -89.78 54.85 2.98 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 0.0 110.27 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' TYR . . . . . 0.633 ' HB3' HG23 ' A' ' 75' ' ' ILE . 27.8 m-85 -52.93 -32.57 46.35 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.45 1.094 . . . . 0.0 110.955 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' GLN . . . . . 0.569 ' HG2' HD22 ' A' ' 79' ' ' LEU . 0.2 OUTLIER -61.64 -17.47 55.48 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 110.3 -179.977 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.717 ' HB3' HD13 ' A' ' 25' ' ' LEU . 7.7 mt-30 -108.47 -36.56 6.19 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.495 1.122 . . . . 0.0 110.248 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . 0.593 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -69.4 -20.74 63.81 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.487 1.117 . . . . 0.0 109.246 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . 0.667 HD11 ' HG3' ' A' ' 76' ' ' LYS . 2.8 tm? -69.27 -65.91 0.65 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 109.319 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 36' ' ' VAL . . . . . 0.488 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 2.0 m -49.02 -49.73 15.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 109.293 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 37' ' ' CYS . . . . . 0.699 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 76.9 m -51.5 -59.8 3.85 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 0.0 108.291 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 38' ' ' TYR . . . . . 0.927 ' O ' HD12 ' A' ' 42' ' ' ILE . 1.9 m-85 -49.66 -38.36 32.17 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.1 . . . . 0.0 110.965 -179.941 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.476 ' HG3' HD13 ' A' ' 35' ' ' LEU . 5.2 mm-40 -71.72 -42.2 67.62 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.484 1.115 . . . . 0.0 110.315 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 40' ' ' GLU . . . . . 0.639 ' HB2' HG21 ' A' ' 18' ' ' VAL . 2.6 mm-40 -55.45 -41.95 73.6 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.145 . . . . 0.0 110.321 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . 0.605 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -72.19 -49.51 20.86 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.471 1.107 . . . . 0.0 110.98 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 42' ' ' ILE . . . . . 0.927 HD12 ' O ' ' A' ' 38' ' ' TYR . 4.8 mt -49.8 -51.97 14.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.482 0.754 . . . . 0.0 109.329 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 2.8 t0 -52.95 -46.56 68.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 109.348 179.937 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . 0.89 ' O ' HG23 ' A' ' 48' ' ' VAL . 29.3 mtm -62.45 -51.22 68.37 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.517 1.135 . . . . 0.0 110.996 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 1.029 HD11 HD11 ' A' ' 19' ' ' LEU . 10.4 mt -57.06 -51.43 69.31 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.504 1.128 . . . . 0.0 109.342 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 46' ' ' LEU . . . . . 0.455 ' HA ' HD23 ' A' ' 46' ' ' LEU . 6.9 mt -39.26 -60.45 0.9 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.522 1.139 . . . . 0.0 109.285 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 2.9 mt-30 -56.44 -36.71 69.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 1.103 . . . . 0.0 110.322 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 48' ' ' VAL . . . . . 0.89 HG23 ' O ' ' A' ' 44' ' ' MET . 48.8 t -65.58 -51.84 58.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.463 1.102 . . . . 0.0 109.281 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.601 HD11 ' NH1' ' A' ' 62' ' ' ARG . 0.9 OUTLIER -58.18 -53.32 59.65 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.114 . . . . 0.0 109.247 -179.985 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -41.56 -29.76 0.18 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 109.327 -179.94 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . 0.433 ' N ' ' C ' ' A' ' 49' ' ' LEU . . . -124.58 69.77 0.47 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.498 1.124 . . . . 0.0 110.977 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . 0.659 HG21 HD12 ' A' ' 61' ' ' LEU . 4.8 m -121.33 -48.34 2.21 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.467 0.746 . . . . 0.0 110.389 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 53' ' ' LYS . . . . . 0.441 ' O ' ' N ' ' A' ' 55' ' ' SER . 0.0 OUTLIER 74.36 -58.14 0.59 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.419 1.075 . . . . 0.0 109.267 -179.999 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -44.8 94.6 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.475 1.109 . . . . 0.0 110.292 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 55' ' ' SER . . . . . 0.441 ' N ' ' O ' ' A' ' 53' ' ' LYS . 6.7 t -41.6 -41.23 2.12 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 110.027 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 5.5 m -66.11 -66.17 0.58 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 0.0 109.957 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 5.1 mtpp -44.31 -50.63 8.95 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.135 . . . . 0.0 109.268 -179.936 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . 0.464 ' HG2' ' CD2' ' A' ' 49' ' ' LEU . 6.8 mtt180 -48.68 -46.14 39.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.569 1.168 . . . . 0.0 110.284 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -55.93 -49.97 72.01 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.109 . . . . 0.0 108.343 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 90.2 t -63.04 -47.83 90.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 109.281 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 61' ' ' LEU . . . . . 0.659 HD12 HG21 ' A' ' 52' ' ' THR . 28.9 mt -55.17 -63.59 1.11 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.504 1.127 . . . . 0.0 109.308 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 62' ' ' ARG . . . . . 0.601 ' NH1' HD11 ' A' ' 49' ' ' LEU . 3.3 mtp85 -48.8 -30.55 5.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.112 . . . . 0.0 110.324 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -74.48 -31.08 62.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 110.437 179.945 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . 0.579 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 2.7 mttm -78.46 -53.62 7.05 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 109.271 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 5.8 mt -50.1 -66.04 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.308 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 90.8 p -49.44 -48.16 47.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.549 1.156 . . . . 0.0 109.996 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -54.4 -36.49 58.07 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.476 1.11 . . . . 0.0 110.958 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 68' ' ' TYR . . . . . 0.677 ' O ' HD11 ' A' ' 42' ' ' ILE . 30.0 m-85 -85.0 -14.05 48.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.463 0.743 . . . . 0.0 110.983 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 12.0 mtp -82.24 -44.31 16.48 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 1.129 . . . . 0.0 111.028 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 12.9 t70 -54.82 -55.09 33.95 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 109.302 179.958 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . 0.413 ' NE ' ' OD2' ' A' ' 26' ' ' ASP . 6.2 tpt180 -53.42 -52.7 58.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 110.302 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -51.49 -58.18 6.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.441 1.088 . . . . 0.0 109.251 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 73' ' ' GLU . . . . . 0.4 ' O ' ' C ' ' A' ' 74' ' ' ASN . 1.9 mt-10 -46.07 -65.53 0.53 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.494 1.121 . . . . 0.0 110.281 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . 0.4 ' C ' ' O ' ' A' ' 73' ' ' GLU . 1.6 m-20 -40.3 -47.36 2.48 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 1.138 . . . . 0.0 109.339 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.71 HD11 ' OD1' ' A' ' 26' ' ' ASP . 53.2 mt -61.06 -62.15 1.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.491 1.12 . . . . 0.0 109.333 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . 0.667 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.0 OUTLIER -46.48 -52.42 13.26 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.489 1.118 . . . . 0.0 109.281 179.974 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . 0.534 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -54.26 -30.77 51.66 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.113 . . . . 0.0 109.272 -179.982 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 78' ' ' TYR . . . . . 0.572 ' CE1' ' HG3' ' A' ' 82' ' ' GLU . 0.6 OUTLIER -88.41 -21.73 24.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.452 1.095 . . . . 0.0 111.016 179.987 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 79' ' ' LEU . . . . . 0.569 HD22 ' HG2' ' A' ' 32' ' ' GLN . 97.0 mt -83.35 -35.75 24.92 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.552 1.157 . . . . 0.0 109.306 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -64.3 -38.22 90.28 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.533 1.145 . . . . 0.0 109.309 -179.962 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . 0.404 ' NE2' ' HA ' ' A' ' 78' ' ' TYR . 14.0 pt20 -79.69 -41.02 27.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.454 1.096 . . . . 0.0 110.29 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . 0.572 ' HG3' ' CE1' ' A' ' 78' ' ' TYR . 3.3 mm-40 -60.38 -35.51 75.88 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 110.309 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 83' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -62.55 -56.96 13.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 109.258 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . 0.405 ' C ' ' N ' ' A' ' 86' ' ' GLY . 0.0 OUTLIER -51.18 -58.14 6.92 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.516 1.135 . . . . 0.0 110.303 -179.973 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 40.9 m-20 -43.71 -27.66 0.34 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.137 . . . . 0.0 109.269 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . 0.405 ' N ' ' C ' ' A' ' 84' ' ' GLU . . . -38.96 -41.63 1.35 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.488 1.117 . . . . 0.0 111.008 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 87' ' ' LYS . . . . . 0.401 ' C ' ' O ' ' A' ' 86' ' ' GLY . 5.7 mttt 39.79 73.66 0.11 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.478 0.752 . . . . 0.0 109.289 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -167.2 88.75 0.31 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 0.0 110.03 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . -57.22 156.07 15.65 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.478 1.111 . . . . 0.0 110.961 -179.954 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 164.22 33.75 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.478 1.778 . . . . 0.0 110.986 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 1.5 m -71.49 -53.12 14.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.542 1.151 . . . . 0.0 109.995 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -67.48 125.1 25.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.468 1.105 . . . . 0.0 109.991 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.033 0 O-C-N 124.515 1.135 . . . . 0.0 110.969 179.999 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.012 0 N-CA-C 111.021 -0.832 . . . . 0.0 111.021 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -90.65 -59.77 2.09 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 0.769 . . . . 0.0 109.964 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 4.5 m -40.4 128.97 2.41 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.546 1.153 . . . . 0.0 109.985 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -109.72 -132.68 6.45 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.539 1.149 . . . . 0.0 110.971 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.6 m -39.91 -62.7 0.68 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.471 0.748 . . . . 0.0 109.994 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 59.68 85.16 0.11 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.13 . . . . 0.0 110.02 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 108.69 76.9 0.96 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.464 1.103 . . . . 0.0 111.024 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 9.2 pt20 -46.21 110.65 0.29 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.459 0.741 . . . . 0.0 110.273 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 31.7 m-20 -167.89 48.1 0.05 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.468 1.105 . . . . 0.0 109.315 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 65.2 p -142.4 96.99 3.04 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.567 1.167 . . . . 0.0 110.009 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -97.32 -66.74 0.88 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.457 1.098 . . . . 0.0 109.315 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . 0.504 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.3 OUTLIER -51.27 -25.46 5.73 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.538 1.149 . . . . 0.0 110.031 179.964 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.416 ' O ' ' N ' ' A' ' 16' ' ' VAL . 18.4 m -50.62 -56.45 11.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 110.385 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.533 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -42.36 -38.75 1.94 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.531 1.144 . . . . 0.0 109.27 -179.954 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . 0.556 ' HB2' ' CB ' ' A' ' 44' ' ' MET . . . -68.03 -48.06 66.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.563 1.164 . . . . 0.0 109.269 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.416 ' N ' ' O ' ' A' ' 13' ' ' THR . 35.3 t -54.47 -40.45 49.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.537 1.148 . . . . 0.0 109.286 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.71 -60.47 2.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 109.31 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.655 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -49.85 -36.25 11.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.514 1.133 . . . . 0.0 109.271 -179.996 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 1.048 HD11 HD11 ' A' ' 45' ' ' LEU . 36.1 mt -70.51 -40.97 73.2 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.47 1.106 . . . . 0.0 109.31 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.16 -51.54 67.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.539 1.149 . . . . 0.0 109.304 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 5.8 mmt85 -57.15 -48.83 77.73 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 110.321 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.409 ' HB2' ' HB2' ' A' ' 37' ' ' CYS . . . -45.2 -60.41 2.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.452 1.095 . . . . 0.0 109.301 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 66.2 t -40.47 -55.9 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 0.0 109.3 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 17.5 mt-10 -48.85 -56.55 8.42 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.47 1.106 . . . . 0.0 110.311 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.85 HD13 ' HB3' ' A' ' 33' ' ' GLN . 32.1 mt -54.4 -41.15 68.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.46 1.1 . . . . 0.0 109.323 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' ASP . . . . . 0.469 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.5 OUTLIER -60.79 -30.5 70.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 0.0 109.298 -179.996 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -86.96 -23.19 25.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 0.0 109.324 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 0.411 ' O ' ' CB ' ' A' ' 29' ' ' SER . 3.0 mm-40 -84.8 -0.95 55.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.461 1.1 . . . . 0.0 110.323 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' SER . . . . . 0.411 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 2.5 p 78.35 1.21 2.66 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.54 1.15 . . . . 0.0 110.027 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . 0.468 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 2.7 mtt180 -84.01 58.25 4.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.115 . . . . 0.0 110.298 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' TYR . . . . . 0.47 ' HB3' HG23 ' A' ' 75' ' ' ILE . 26.3 m-85 -53.58 -43.88 68.89 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 0.0 110.999 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' GLN . . . . . 0.482 ' HA ' HD13 ' A' ' 79' ' ' LEU . 0.0 OUTLIER -53.17 -19.86 3.39 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 110.28 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.85 ' HB3' HD13 ' A' ' 25' ' ' LEU . 1.5 mt-30 -103.17 -47.63 4.27 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.556 1.16 . . . . 0.0 110.309 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . 0.596 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -56.36 -31.56 63.91 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.124 . . . . 0.0 109.319 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . 0.672 HD11 ' HG3' ' A' ' 76' ' ' LYS . 3.1 tm? -66.7 -56.78 9.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.132 . . . . 0.0 109.32 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 36' ' ' VAL . . . . . 0.443 HG23 ' O ' ' A' ' 32' ' ' GLN . 30.3 t -51.05 -54.54 10.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.127 . . . . 0.0 109.292 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 37' ' ' CYS . . . . . 0.409 ' HB2' ' HB2' ' A' ' 22' ' ' ALA . 82.1 m -53.34 -55.51 24.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 0.0 108.305 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 38' ' ' TYR . . . . . 0.769 ' O ' HD12 ' A' ' 42' ' ' ILE . 1.8 m-85 -48.75 -45.62 40.0 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 110.969 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 34.2 mm-40 -58.4 -48.62 80.05 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.128 . . . . 0.0 110.299 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 40' ' ' GLU . . . . . 0.655 ' HB2' HG21 ' A' ' 18' ' ' VAL . 0.8 OUTLIER -53.36 -48.98 68.09 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.476 1.11 . . . . 0.0 110.291 179.994 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . 0.561 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -60.73 -52.59 51.53 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.505 1.128 . . . . 0.0 110.971 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 42' ' ' ILE . . . . . 0.769 HD12 ' O ' ' A' ' 38' ' ' TYR . 4.8 mt -51.51 -55.2 9.24 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.516 0.774 . . . . 0.0 109.296 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -49.66 -49.69 46.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 0.0 109.255 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . 0.928 ' O ' HG23 ' A' ' 48' ' ' VAL . 30.3 mtm -59.05 -53.89 53.26 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.516 1.135 . . . . 0.0 111.037 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 1.048 HD11 HD11 ' A' ' 19' ' ' LEU . 11.3 mt -53.5 -52.75 58.59 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.479 1.112 . . . . 0.0 109.302 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 46' ' ' LEU . . . . . 0.46 ' HA ' HD23 ' A' ' 46' ' ' LEU . 6.8 mt -39.59 -60.96 0.88 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.517 1.136 . . . . 0.0 109.271 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 1.9 mt-30 -56.41 -34.97 67.27 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.432 1.083 . . . . 0.0 110.25 -179.927 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 48' ' ' VAL . . . . . 0.928 HG23 ' O ' ' A' ' 44' ' ' MET . 39.9 t -67.87 -64.19 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.441 1.088 . . . . 0.0 109.289 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.647 HD23 ' HA ' ' A' ' 58' ' ' ARG . 0.8 OUTLIER -46.47 -54.37 9.37 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.117 . . . . 0.0 109.293 179.959 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . 0.409 ' C ' ' O ' ' A' ' 49' ' ' LEU . 0.3 OUTLIER -38.73 -44.75 1.04 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.511 1.132 . . . . 0.0 109.322 179.969 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -112.66 55.73 0.5 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.474 1.109 . . . . 0.0 110.968 -179.958 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . 0.817 HG21 HD12 ' A' ' 61' ' ' LEU . 3.7 m -113.02 86.69 2.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 0.761 . . . . 0.0 110.385 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -47.26 -44.1 22.69 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.137 . . . . 0.0 109.279 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 54' ' ' GLU . . . . . 0.438 ' CB ' ' HB2' ' A' ' 57' ' ' LYS . 5.0 mp0 -52.08 95.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 0.0 110.289 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 55' ' ' SER . . . . . . . . . . . . . 78.3 p -49.66 -38.52 32.85 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.125 . . . . 0.0 110.035 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 6.2 m -68.04 -56.92 7.15 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.466 1.104 . . . . 0.0 110.004 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 57' ' ' LYS . . . . . 0.438 ' HB2' ' CB ' ' A' ' 54' ' ' GLU . 5.8 mttp -39.91 -56.11 1.87 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.257 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . 0.647 ' HA ' HD23 ' A' ' 49' ' ' LEU . 4.8 mtp85 -37.91 -48.47 1.15 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.127 . . . . 0.0 110.33 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 1.8 t -53.13 -55.57 23.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.439 1.087 . . . . 0.0 108.299 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . 0.412 ' O ' ' HB ' ' A' ' 63' ' ' THR . 69.2 t -61.99 -56.33 18.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.115 . . . . 0.0 109.305 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 61' ' ' LEU . . . . . 0.817 HD12 HG21 ' A' ' 52' ' ' THR . 15.0 mt -45.64 -65.77 0.5 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.474 1.109 . . . . 0.0 109.276 -179.95 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 78.1 mtt180 -47.49 -32.06 4.86 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.472 1.107 . . . . 0.0 110.267 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 63' ' ' THR . . . . . 0.412 ' HB ' ' O ' ' A' ' 60' ' ' VAL . 1.0 OUTLIER -76.77 -31.49 57.07 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.507 1.129 . . . . 0.0 110.374 -179.962 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . 0.504 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 2.2 mtmp? -78.23 -55.39 5.3 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.488 1.118 . . . . 0.0 109.29 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.9 mt -45.86 -66.9 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.477 1.11 . . . . 0.0 109.313 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 2.5 t -50.81 -44.58 59.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 110.009 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -54.18 -36.61 57.28 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.555 1.16 . . . . 0.0 111.063 179.955 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 68' ' ' TYR . . . . . 0.65 ' CE2' HD13 ' A' ' 19' ' ' LEU . 51.2 m-85 -87.37 -9.7 54.08 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.49 0.759 . . . . 0.0 111.003 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 9.5 mtp -86.95 -46.64 9.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.145 . . . . 0.0 111.033 179.956 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 51.0 t0 -57.97 -45.7 86.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 109.276 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 6.6 tpt180 -64.64 -50.91 65.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.466 1.104 . . . . 0.0 110.294 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 72' ' ' ALA . . . . . 0.502 ' HB1' HD22 ' A' ' 35' ' ' LEU . . . -56.72 -53.23 60.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.496 1.122 . . . . 0.0 109.249 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 73' ' ' GLU . . . . . . . . . . . . . 4.0 mt-10 -47.99 -67.95 0.23 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.138 . . . . 0.0 110.263 -179.945 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -39.52 -43.76 1.32 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.497 1.123 . . . . 0.0 109.282 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.591 HG21 ' HB2' ' A' ' 35' ' ' LEU . 34.0 mt -65.0 -57.55 10.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 109.291 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . 0.672 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.3 OUTLIER -49.33 -51.34 35.06 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 109.329 179.981 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . 0.447 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -55.2 -27.48 46.28 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.45 1.094 . . . . 0.0 109.258 -179.974 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 78' ' ' TYR . . . . . 0.568 ' CE1' ' HG3' ' A' ' 82' ' ' GLU . 0.4 OUTLIER -91.36 -23.1 20.18 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 110.978 -179.967 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 79' ' ' LEU . . . . . 0.482 HD13 ' HA ' ' A' ' 32' ' ' GLN . 94.4 mt -81.91 -36.89 27.59 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.281 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 19.2 t0 -64.71 -37.97 89.41 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.518 1.136 . . . . 0.0 109.284 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . 0.439 ' NE2' ' HA ' ' A' ' 78' ' ' TYR . 22.2 pt20 -78.26 -42.85 29.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 110.322 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . 0.568 ' HG3' ' CE1' ' A' ' 78' ' ' TYR . 4.2 mm-40 -57.49 -34.71 69.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.143 . . . . 0.0 110.317 179.956 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 83' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.71 -59.84 4.57 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.477 1.111 . . . . 0.0 109.283 -179.946 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 57.2 mt-10 -54.37 -55.01 32.89 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.495 1.122 . . . . 0.0 110.29 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 37.8 m-20 -51.97 -21.85 3.43 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 109.323 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -41.85 -28.25 0.43 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.482 1.114 . . . . 0.0 110.977 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 87' ' ' LYS . . . . . . . . . . . . . 10.6 ptmt -42.59 -52.56 4.76 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.518 0.776 . . . . 0.0 109.286 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER 64.61 177.51 0.19 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 110.031 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . -97.06 -148.41 24.09 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.539 1.149 . . . . 0.0 110.962 -179.954 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 61.62 5.66 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.473 1.775 . . . . 0.0 111.012 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 36.7 m 57.28 89.03 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 0.0 110.026 -179.933 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 50.6 p -159.43 -57.17 0.06 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.11 . . . . 0.0 110.0 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.997 0 O-C-N 124.531 1.144 . . . . 0.0 111.009 179.997 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.996 0 N-CA-C 111.016 -0.834 . . . . 0.0 111.016 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 78.0 p -89.57 111.24 22.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 0.756 . . . . 0.0 109.998 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 27.0 t -171.34 123.17 0.56 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.14 . . . . 0.0 110.008 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -116.27 -95.95 1.95 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.49 1.119 . . . . 0.0 110.931 -179.927 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 66.51 121.46 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.547 0.793 . . . . 0.0 110.016 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 2.7 m -178.88 155.79 0.79 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.591 1.182 . . . . 0.0 110.036 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 160.63 173.03 28.7 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.497 1.123 . . . . 0.0 111.001 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 10.5 mt-30 -94.91 121.84 36.94 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.46 0.741 . . . . 0.0 110.295 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -149.56 175.64 11.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.466 1.104 . . . . 0.0 109.313 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 1.1 p -43.74 119.89 1.84 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.473 1.108 . . . . 0.0 110.012 179.95 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -104.68 -80.53 0.54 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 0.0 109.273 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . 0.518 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.9 OUTLIER -43.43 -31.64 0.72 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.486 1.116 . . . . 0.0 109.948 -179.95 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 3.2 m -44.67 -54.69 5.94 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.527 1.142 . . . . 0.0 110.407 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.484 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -42.84 -40.99 3.1 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.143 . . . . 0.0 109.325 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . 0.518 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -63.89 -52.77 58.4 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 109.314 179.936 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 27.9 t -48.82 -40.17 11.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.138 . . . . 0.0 109.276 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.93 -60.55 2.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.131 . . . . 0.0 109.294 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.601 HG11 ' N ' ' A' ' 41' ' ' GLY . 0.3 OUTLIER -50.01 -30.22 6.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.553 1.158 . . . . 0.0 109.334 -179.979 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.993 HD11 HD11 ' A' ' 45' ' ' LEU . 72.7 mt -76.97 -40.39 47.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.547 1.155 . . . . 0.0 109.335 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.88 -47.31 85.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.543 1.152 . . . . 0.0 109.297 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . 0.522 ' NH2' HD11 ' A' ' 25' ' ' LEU . 0.1 OUTLIER -61.05 -53.94 51.0 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.46 1.1 . . . . 0.0 110.278 -179.972 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.652 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -42.27 -59.03 1.95 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.123 . . . . 0.0 109.283 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 3.0 t -41.93 -54.29 0.67 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.532 1.145 . . . . 0.0 109.283 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 0.444 ' O ' ' N ' ' A' ' 27' ' ' ALA . 79.7 mm-40 -51.71 -62.39 1.66 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.126 . . . . 0.0 110.292 -179.95 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.709 HD13 ' HB3' ' A' ' 33' ' ' GLN . 43.0 mt -45.8 -45.17 14.64 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.503 1.127 . . . . 0.0 109.3 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' ASP . . . . . 0.762 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.3 OUTLIER -57.05 -37.63 72.08 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.484 1.115 . . . . 0.0 109.301 -179.991 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.444 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -76.9 -25.21 52.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.142 . . . . 0.0 109.308 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 0.42 ' O ' ' CB ' ' A' ' 29' ' ' SER . 2.7 mm-40 -84.26 -0.72 53.43 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.526 1.141 . . . . 0.0 110.303 179.95 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' SER . . . . . 0.42 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 3.0 p 79.16 3.16 2.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.539 1.15 . . . . 0.0 110.023 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . 0.464 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 0.5 OUTLIER -87.43 61.28 6.52 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 110.276 -179.969 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' TYR . . . . . 0.61 ' HB3' HG23 ' A' ' 75' ' ' ILE . 29.1 m-85 -58.71 -36.83 74.89 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.122 . . . . 0.0 111.031 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -57.88 -19.66 31.11 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 110.328 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.709 ' HB3' HD13 ' A' ' 25' ' ' LEU . 13.6 mt-30 -105.22 -37.62 6.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.546 1.154 . . . . 0.0 110.261 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . 0.608 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -68.39 -20.24 64.67 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.141 . . . . 0.0 109.307 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . 0.624 HD11 ' HG3' ' A' ' 76' ' ' LYS . 2.2 tm? -69.31 -66.2 0.61 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.119 . . . . 0.0 109.318 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 36' ' ' VAL . . . . . 0.478 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 2.0 m -48.88 -49.28 15.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 109.339 179.948 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 37' ' ' CYS . . . . . 0.652 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 75.5 m -52.26 -60.02 3.71 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.514 1.134 . . . . 0.0 108.291 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 38' ' ' TYR . . . . . 0.942 ' O ' HD12 ' A' ' 42' ' ' ILE . 1.9 m-85 -49.21 -39.01 28.18 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 0.0 111.027 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.447 ' HG3' HD13 ' A' ' 35' ' ' LEU . 3.5 mm-40 -73.03 -38.84 66.39 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.561 1.163 . . . . 0.0 110.263 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 40' ' ' GLU . . . . . 0.553 ' HB2' HG21 ' A' ' 18' ' ' VAL . 2.5 mm-40 -56.66 -42.77 79.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.14 . . . . 0.0 110.337 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . 0.601 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -72.96 -43.26 41.66 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.496 1.122 . . . . 0.0 111.022 179.966 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 42' ' ' ILE . . . . . 0.942 HD12 ' O ' ' A' ' 38' ' ' TYR . 4.6 mt -56.23 -54.19 30.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.5 0.765 . . . . 0.0 109.3 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 8.5 t0 -54.61 -39.55 68.0 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.538 1.149 . . . . 0.0 109.321 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . 0.827 ' O ' HG23 ' A' ' 48' ' ' VAL . 33.9 mtm -69.82 -45.61 67.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.45 1.093 . . . . 0.0 110.964 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.993 HD11 HD11 ' A' ' 19' ' ' LEU . 5.0 mt -63.24 -49.09 75.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.452 1.095 . . . . 0.0 109.292 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 46' ' ' LEU . . . . . 0.465 ' HA ' HD23 ' A' ' 46' ' ' LEU . 6.7 mt -39.51 -57.58 1.43 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.478 1.111 . . . . 0.0 109.295 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 4.9 mt-30 -58.35 -38.25 76.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 110.343 179.944 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 48' ' ' VAL . . . . . 0.827 HG23 ' O ' ' A' ' 44' ' ' MET . 60.4 t -63.21 -50.11 80.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 0.0 109.333 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.88 HD11 ' HG3' ' A' ' 62' ' ' ARG . 0.0 OUTLIER -56.47 -44.16 80.31 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 109.276 179.997 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -50.19 -26.93 5.12 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.552 1.158 . . . . 0.0 109.32 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -125.69 69.3 0.5 Allowed Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.496 1.123 . . . . 0.0 111.003 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . 0.538 HG21 HD12 ' A' ' 61' ' ' LEU . 9.0 m -121.25 -47.52 2.25 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.527 0.781 . . . . 0.0 110.413 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 53' ' ' LYS . . . . . 0.413 ' HB2' ' O ' ' A' ' 52' ' ' THR . 11.4 mmtt 68.94 -60.88 0.44 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.127 . . . . 0.0 109.322 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 54' ' ' GLU . . . . . 0.474 ' N ' ' O ' ' A' ' 52' ' ' THR . 0.0 OUTLIER -43.93 98.51 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 110.296 -179.997 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 55' ' ' SER . . . . . . . . . . . . . 56.2 p -39.85 -45.95 1.89 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.505 1.128 . . . . 0.0 110.036 -179.965 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 18.7 p -62.17 -60.89 2.94 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.465 1.103 . . . . 0.0 109.977 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 16.8 mttp -43.1 -57.48 2.89 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.518 1.136 . . . . 0.0 109.259 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . 0.47 ' HG3' ' CG2' ' A' ' 52' ' ' THR . 5.1 mtt-85 -45.89 -45.03 14.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.458 1.099 . . . . 0.0 110.315 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -57.05 -51.71 68.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 0.0 108.354 179.943 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . 0.404 ' O ' ' HB ' ' A' ' 63' ' ' THR . 95.0 t -59.69 -53.92 41.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.12 . . . . 0.0 109.314 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 61' ' ' LEU . . . . . 0.538 HD12 HG21 ' A' ' 52' ' ' THR . 57.6 mt -51.61 -61.56 2.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.358 179.953 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 62' ' ' ARG . . . . . 0.88 ' HG3' HD11 ' A' ' 49' ' ' LEU . 4.8 mtt180 -47.72 -31.1 4.39 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 110.295 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 63' ' ' THR . . . . . 0.404 ' HB ' ' O ' ' A' ' 60' ' ' VAL . 1.0 OUTLIER -77.09 -31.73 56.17 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 110.406 -179.993 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . 0.594 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 4.2 mttm -78.0 -58.0 3.49 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 109.323 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 5.5 mt -46.77 -65.31 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.109 . . . . 0.0 109.255 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 11.8 t -52.54 -47.63 66.62 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 0.0 110.01 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -55.8 -20.98 27.99 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.463 1.102 . . . . 0.0 111.023 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 68' ' ' TYR . . . . . 0.776 ' O ' HD11 ' A' ' 42' ' ' ILE . 26.2 m-85 -102.48 -9.56 20.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 0.758 . . . . 0.0 111.004 179.97 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 20.7 mtp -87.0 -39.44 15.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 110.957 -179.949 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 11.3 t0 -59.72 -51.31 70.34 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.547 1.154 . . . . 0.0 109.266 -179.961 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 11.9 tpt180 -58.37 -48.08 81.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 0.0 110.33 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -54.36 -51.68 64.03 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 0.0 109.327 179.927 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 73' ' ' GLU . . . . . 0.409 ' O ' ' C ' ' A' ' 74' ' ' ASN . 1.9 mt-10 -52.64 -65.95 0.47 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.114 . . . . 0.0 110.335 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . 0.409 ' C ' ' O ' ' A' ' 73' ' ' GLU . 1.7 m-20 -39.52 -45.61 1.6 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 0.0 109.302 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.762 HD11 ' OD1' ' A' ' 26' ' ' ASP . 53.1 mt -63.09 -63.44 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 109.301 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . 0.624 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.1 OUTLIER -45.36 -53.04 9.11 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.505 1.128 . . . . 0.0 109.27 -179.985 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . 0.514 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -53.1 -33.47 52.35 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.532 1.145 . . . . 0.0 109.286 -179.964 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 78' ' ' TYR . . . . . 0.568 ' CE1' ' HG3' ' A' ' 82' ' ' GLU . 0.6 OUTLIER -85.45 -24.17 27.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 111.023 179.987 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 79' ' ' LEU . . . . . 0.48 ' N ' ' O ' ' A' ' 75' ' ' ILE . 99.2 mt -80.36 -30.56 37.94 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.579 1.174 . . . . 0.0 109.276 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 10.5 m-20 -68.6 -42.92 77.51 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.104 . . . . 0.0 109.301 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 13.0 pt20 -74.6 -40.52 61.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 110.301 -179.964 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . 0.568 ' HG3' ' CE1' ' A' ' 78' ' ' TYR . 3.5 mm-40 -59.14 -33.19 70.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 110.273 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 83' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -57.24 -63.96 1.05 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.138 . . . . 0.0 109.329 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . 0.401 ' C ' ' N ' ' A' ' 86' ' ' GLY . 19.1 mt-10 -49.5 -55.62 12.68 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.13 . . . . 0.0 110.294 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 48.6 m-20 -45.89 -26.14 0.64 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.338 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . 0.446 ' O ' ' N ' ' A' ' 88' ' ' SER . . . -41.33 -40.3 2.59 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.477 1.11 . . . . 0.0 110.975 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 87' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 86' ' ' GLY . 15.9 mttt 39.85 -98.5 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.524 0.779 . . . . 0.0 109.261 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . 0.446 ' N ' ' O ' ' A' ' 86' ' ' GLY . 26.1 m 51.2 89.65 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 110.001 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . -70.55 113.28 4.75 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.475 1.11 . . . . 0.0 111.016 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 151.61 39.71 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.515 1.797 . . . . 0.0 110.997 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -104.22 95.7 6.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.464 1.102 . . . . 0.0 109.955 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 82.9 p -86.31 135.55 33.49 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.121 . . . . 0.0 110.008 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.972 0 O-C-N 124.501 1.126 . . . . 0.0 111.019 -179.941 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.935 0 N-CA-C 111.015 -0.834 . . . . 0.0 111.015 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -118.68 84.83 2.25 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.451 0.736 . . . . 0.0 110.006 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -117.29 164.98 14.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 109.977 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -83.92 163.03 39.61 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.54 1.15 . . . . 0.0 110.975 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 89.7 p -166.25 164.29 17.73 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.547 0.792 . . . . 0.0 109.991 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 2.3 m -116.61 81.81 1.69 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 0.0 109.969 -179.956 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 138.81 143.2 4.41 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.527 1.142 . . . . 0.0 111.003 180.0 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -55.31 107.12 0.29 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 0.779 . . . . 0.0 110.311 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -156.22 155.61 32.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 179.961 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -178.23 -177.06 0.56 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 110.014 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 2.8 t0 -72.67 -66.23 0.69 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 0.0 109.318 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . 0.573 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.0 OUTLIER -55.87 -25.28 41.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 109.964 -179.984 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.41 ' O ' ' N ' ' A' ' 16' ' ' VAL . 1.1 m -52.37 -62.85 1.38 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.464 1.102 . . . . 0.0 110.397 -179.944 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.65 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -40.65 -37.21 0.7 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.291 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . 0.573 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -67.78 -52.85 32.44 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 109.318 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.544 HG23 ' O ' ' A' ' 12' ' ' SER . 33.5 t -48.8 -39.98 11.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.564 1.165 . . . . 0.0 109.255 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -73.39 -59.68 2.6 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.55 1.156 . . . . 0.0 109.282 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.538 HG11 ' N ' ' A' ' 41' ' ' GLY . 0.3 OUTLIER -49.74 -30.05 5.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.33 -179.992 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 1.069 HD11 HD11 ' A' ' 45' ' ' LEU . 85.9 mt -78.68 -40.69 33.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 109.305 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.36 -45.71 93.25 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.119 . . . . 0.0 109.338 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.36 -53.74 43.97 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.132 . . . . 0.0 110.288 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.626 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -40.82 -59.0 1.52 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.504 1.128 . . . . 0.0 109.283 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 54.1 t -41.6 -51.11 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.554 1.159 . . . . 0.0 109.313 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 0.444 ' O ' ' N ' ' A' ' 27' ' ' ALA . 15.6 mt-10 -53.0 -62.12 1.86 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.522 1.139 . . . . 0.0 110.285 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.782 HD13 ' HB3' ' A' ' 33' ' ' GLN . 41.5 mt -48.06 -42.56 28.95 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.525 1.14 . . . . 0.0 109.326 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' ASP . . . . . 0.713 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.4 OUTLIER -59.67 -33.27 71.34 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.526 1.141 . . . . 0.0 109.32 179.99 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.444 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -83.52 -23.09 32.24 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.134 . . . . 0.0 109.28 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 0.421 ' O ' ' CB ' ' A' ' 29' ' ' SER . 2.4 mm-40 -84.66 -1.25 55.84 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.574 1.171 . . . . 0.0 110.301 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' SER . . . . . 0.421 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 3.2 p 79.07 3.83 2.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.438 1.086 . . . . 0.0 110.006 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . 0.46 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 2.5 mtt180 -88.09 54.35 3.05 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.448 1.093 . . . . 0.0 110.222 -179.955 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' TYR . . . . . 0.474 ' HB3' HG23 ' A' ' 75' ' ' ILE . 29.2 m-85 -51.36 -36.54 43.62 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.556 1.16 . . . . 0.0 111.02 179.944 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' GLN . . . . . 0.445 ' HG2' HD22 ' A' ' 79' ' ' LEU . 0.0 OUTLIER -60.07 -17.64 40.96 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.55 1.156 . . . . 0.0 110.328 179.986 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.782 ' HB3' HD13 ' A' ' 25' ' ' LEU . 9.5 mt-30 -105.86 -37.66 6.61 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.447 1.092 . . . . 0.0 110.327 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . 0.57 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -69.36 -18.03 63.75 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.467 1.105 . . . . 0.0 109.273 -179.967 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . 0.697 HD11 ' HG3' ' A' ' 76' ' ' LYS . 2.9 tm? -71.02 -64.12 0.97 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.28 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 36' ' ' VAL . . . . . 0.491 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 1.6 m -50.07 -49.81 21.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.272 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 37' ' ' CYS . . . . . 0.626 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 81.2 m -52.65 -57.23 10.71 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.118 . . . . 0.0 108.303 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 38' ' ' TYR . . . . . 0.57 ' CD2' ' O ' ' A' ' 34' ' ' ALA . 1.0 OUTLIER -49.93 -43.06 49.64 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.097 . . . . 0.0 110.98 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.468 ' HG3' HD13 ' A' ' 35' ' ' LEU . 3.7 mm-40 -69.7 -39.83 76.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 110.321 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 40' ' ' GLU . . . . . 0.532 ' CB ' HG21 ' A' ' 18' ' ' VAL . 3.3 mm-40 -54.98 -42.06 71.98 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 1.143 . . . . 0.0 110.312 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . 0.538 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -72.43 -45.88 35.59 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.549 1.155 . . . . 0.0 110.981 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 42' ' ' ILE . . . . . 0.567 HD12 ' O ' ' A' ' 38' ' ' TYR . 6.3 mt -52.48 -56.34 7.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.456 0.739 . . . . 0.0 109.344 179.955 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -51.16 -42.35 60.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.521 1.138 . . . . 0.0 109.292 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . 0.827 ' O ' HG23 ' A' ' 48' ' ' VAL . 30.8 mtm -66.89 -48.49 68.55 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.111 . . . . 0.0 111.017 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 1.069 HD11 HD11 ' A' ' 19' ' ' LEU . 6.8 mt -59.94 -52.04 67.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 109.291 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 46' ' ' LEU . . . . . 0.479 ' HA ' HD23 ' A' ' 46' ' ' LEU . 6.8 mt -39.37 -57.26 1.43 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.145 . . . . 0.0 109.317 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 1.8 mt-30 -59.23 -38.54 80.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.127 . . . . 0.0 110.277 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 48' ' ' VAL . . . . . 0.827 HG23 ' O ' ' A' ' 44' ' ' MET . 91.5 t -62.4 -50.79 78.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.323 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.695 HD11 ' HG3' ' A' ' 62' ' ' ARG . 0.1 OUTLIER -56.23 -41.85 76.36 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.133 . . . . 0.0 109.309 179.989 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 2.5 mmmt -53.34 -35.92 60.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.454 1.096 . . . . 0.0 109.282 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -106.32 45.33 1.32 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.464 1.103 . . . . 0.0 110.996 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . 0.596 HG21 HD12 ' A' ' 61' ' ' LEU . 17.9 m -133.47 100.71 4.9 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.485 0.756 . . . . 0.0 110.472 179.936 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 53' ' ' LYS . . . . . 0.402 ' O ' ' N ' ' A' ' 55' ' ' SER . 0.1 OUTLIER -77.73 -40.52 40.84 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 109.301 -179.967 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -39.73 98.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.1 . . . . 0.0 110.33 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 55' ' ' SER . . . . . 0.402 ' N ' ' O ' ' A' ' 53' ' ' LYS . 99.6 p -42.69 -42.83 3.63 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.454 1.096 . . . . 0.0 109.944 -179.959 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 16.5 m -63.51 -61.02 2.61 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.53 1.144 . . . . 0.0 109.993 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 6.8 mttt -41.11 -59.13 1.57 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.147 . . . . 0.0 109.272 -179.958 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -42.12 -45.57 4.04 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 0.0 110.307 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -58.14 -55.97 28.04 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.558 1.161 . . . . 0.0 108.295 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 97.4 t -54.93 -52.53 42.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.314 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 61' ' ' LEU . . . . . 0.596 HD12 HG21 ' A' ' 52' ' ' THR . 34.6 mt -52.93 -64.25 0.88 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.504 1.127 . . . . 0.0 109.321 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 62' ' ' ARG . . . . . 0.695 ' HG3' HD11 ' A' ' 49' ' ' LEU . 9.9 mtp180 -46.94 -32.38 3.81 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 110.311 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -77.54 -32.6 54.04 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 110.435 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . 0.587 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 5.0 mtmt -77.93 -58.62 3.16 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.548 1.155 . . . . 0.0 109.301 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.7 mt -45.57 -64.59 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.457 1.098 . . . . 0.0 109.26 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 46.2 t -51.06 -52.66 41.18 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 109.986 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -50.7 -32.96 25.98 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.502 1.126 . . . . 0.0 111.003 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 68' ' ' TYR . . . . . 0.587 ' CD2' ' O ' ' A' ' 64' ' ' LYS . 36.9 m-85 -89.84 -18.44 26.21 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 0.762 . . . . 0.0 110.977 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 6.4 mtp -76.65 -38.4 54.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.455 1.097 . . . . 0.0 111.029 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 12.7 t70 -63.74 -55.31 24.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 109.308 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 2.6 tpt180 -53.17 -37.77 62.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.464 1.103 . . . . 0.0 110.288 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -67.41 -59.65 3.22 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.128 . . . . 0.0 109.298 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 73' ' ' GLU . . . . . 0.415 ' O ' ' C ' ' A' ' 74' ' ' ASN . 3.5 mt-10 -42.4 -68.18 0.21 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.462 1.101 . . . . 0.0 110.276 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . 0.415 ' C ' ' O ' ' A' ' 73' ' ' GLU . 0.4 OUTLIER -38.53 -51.65 1.6 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 109.303 -179.974 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.713 HD11 ' OD1' ' A' ' 26' ' ' ASP . 51.4 mt -56.69 -65.0 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 0.0 109.307 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . 0.697 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.0 OUTLIER -41.96 -55.34 3.17 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.119 . . . . 0.0 109.34 179.957 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . 0.425 ' N ' ' HE2' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -51.56 -45.24 62.99 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.53 1.144 . . . . 0.0 109.322 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 78' ' ' TYR . . . . . 0.571 ' CE1' ' HG3' ' A' ' 82' ' ' GLU . 1.5 t80 -69.54 -30.18 67.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 111.028 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 79' ' ' LEU . . . . . 0.446 ' N ' ' O ' ' A' ' 75' ' ' ILE . 83.9 mt -75.4 -22.53 57.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.277 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 1.4 t70 -72.08 -29.17 63.85 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.521 1.138 . . . . 0.0 109.289 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . 0.41 ' NE2' ' HA ' ' A' ' 78' ' ' TYR . 6.0 mt-30 -85.69 -38.72 18.0 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.465 1.103 . . . . 0.0 110.317 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . 0.571 ' HG3' ' CE1' ' A' ' 78' ' ' TYR . 2.5 mm-40 -70.41 -28.48 65.1 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.489 1.118 . . . . 0.0 110.284 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 83' ' ' LYS . . . . . . . . . . . . . 3.7 mttp -57.82 -35.57 71.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.455 1.097 . . . . 0.0 109.325 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 18.1 mt-10 -71.0 -19.7 62.49 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 110.309 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 7.7 m-20 -88.21 42.77 1.08 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.498 1.124 . . . . 0.0 109.276 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 43.9 49.6 7.59 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.529 1.143 . . . . 0.0 110.998 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 87' ' ' LYS . . . . . . . . . . . . . 14.8 mttt -122.69 121.19 35.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 0.749 . . . . 0.0 109.269 -179.968 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -150.05 -53.23 0.15 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.128 . . . . 0.0 109.97 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . -143.46 157.48 26.99 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.45 1.094 . . . . 0.0 110.984 -179.949 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.96 -44.39 0.34 Allowed 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.527 1.804 . . . . 0.0 111.033 179.95 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -58.51 -58.52 8.18 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 109.988 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -165.96 151.44 8.78 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.425 1.078 . . . . 0.0 110.033 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.978 0 O-C-N 124.527 1.142 . . . . 0.0 111.041 -179.974 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.996 0 N-CA-C 110.983 -0.847 . . . . 0.0 110.983 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.5 t -42.25 -58.14 2.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 0.764 . . . . 0.0 109.989 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 34.0 t -107.79 173.39 6.34 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.124 . . . . 0.0 110.007 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 143.55 46.76 0.04 OUTLIER Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.515 1.134 . . . . 0.0 111.017 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -100.14 164.87 11.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 0.747 . . . . 0.0 109.971 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 80.1 p -175.3 149.88 1.09 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.116 . . . . 0.0 110.018 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.407 ' O ' ' C ' ' A' ' 8' ' ' GLN . . . 129.92 -106.47 0.73 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.519 1.137 . . . . 0.0 111.045 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.407 ' C ' ' O ' ' A' ' 7' ' ' GLY . 15.5 pt20 38.2 52.65 1.64 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.537 0.786 . . . . 0.0 110.3 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 1.2 t0 177.22 -38.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.452 1.095 . . . . 0.0 109.332 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 43.8 m -95.68 87.08 4.58 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.489 1.118 . . . . 0.0 109.998 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -96.92 -63.17 1.16 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.513 1.133 . . . . 0.0 109.338 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . 0.511 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.9 OUTLIER -53.58 -34.69 59.23 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.139 . . . . 0.0 110.003 179.979 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.439 ' O ' ' N ' ' A' ' 16' ' ' VAL . 7.7 m -42.26 -58.62 2.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.146 . . . . 0.0 110.393 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.563 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -40.12 -40.68 1.13 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.488 1.118 . . . . 0.0 109.295 -179.961 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . 0.511 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -68.33 -49.16 62.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.483 1.115 . . . . 0.0 109.353 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.439 ' N ' ' O ' ' A' ' 13' ' ' THR . 29.3 t -53.22 -40.22 37.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 0.0 109.301 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.28 -60.6 2.15 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 1.131 . . . . 0.0 109.273 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.609 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -49.72 -35.74 10.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 109.316 -179.995 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 1.047 HD11 HD11 ' A' ' 45' ' ' LEU . 42.2 mt -70.94 -41.5 71.04 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.119 . . . . 0.0 109.263 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.21 -49.07 78.65 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 109.328 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 12.9 mmt180 -59.19 -54.22 49.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 110.302 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.655 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -41.99 -61.03 1.23 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.299 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . 0.406 ' C ' ' O ' ' A' ' 22' ' ' ALA . 3.1 t -39.53 -56.39 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.102 . . . . 0.0 109.315 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 72.7 mm-40 -49.93 -59.91 3.42 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.456 1.098 . . . . 0.0 110.277 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.697 HD13 ' HB3' ' A' ' 33' ' ' GLN . 32.6 mt -48.41 -44.0 34.57 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 109.298 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' ASP . . . . . 0.741 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.5 OUTLIER -58.47 -35.68 72.55 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.548 1.155 . . . . 0.0 109.319 179.967 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -80.46 -25.67 38.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 109.315 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.9 mm-40 -85.14 3.44 39.03 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 110.339 179.941 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 1.6 p 74.25 2.97 4.27 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.144 . . . . 0.0 110.019 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . 0.495 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 41.2 mtt85 -85.42 58.01 4.79 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 0.0 110.289 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' TYR . . . . . 0.526 ' HB3' HG23 ' A' ' 75' ' ' ILE . 26.3 m-85 -56.1 -40.85 74.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 111.006 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -54.94 -18.99 5.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.453 1.096 . . . . 0.0 110.243 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.697 ' HB3' HD13 ' A' ' 25' ' ' LEU . 6.3 mt-30 -105.24 -37.95 6.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.575 1.172 . . . . 0.0 110.315 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . 0.601 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -68.07 -22.68 64.91 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.114 . . . . 0.0 109.294 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . 0.654 HD11 ' HG3' ' A' ' 76' ' ' LYS . 2.5 tm? -66.16 -65.06 0.73 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.534 1.146 . . . . 0.0 109.309 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 36' ' ' VAL . . . . . 0.481 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 1.9 m -51.96 -49.43 37.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.461 1.101 . . . . 0.0 109.282 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 37' ' ' CYS . . . . . 0.655 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 75.2 m -51.11 -57.54 8.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 1.14 . . . . 0.0 108.312 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 38' ' ' TYR . . . . . 0.905 ' O ' HD12 ' A' ' 42' ' ' ILE . 2.6 m-85 -53.12 -39.05 63.16 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.547 1.154 . . . . 0.0 111.044 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.472 ' HG3' HD13 ' A' ' 35' ' ' LEU . 4.7 mm-40 -69.24 -43.87 73.14 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 110.322 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 40' ' ' GLU . . . . . 0.609 ' HB2' HG21 ' A' ' 18' ' ' VAL . 1.2 mt-10 -54.99 -43.86 73.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 0.0 110.341 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . 0.524 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -67.96 -53.33 23.5 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.544 1.152 . . . . 0.0 111.029 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 42' ' ' ILE . . . . . 0.905 HD12 ' O ' ' A' ' 38' ' ' TYR . 6.0 mt -48.92 -56.34 2.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.535 0.785 . . . . 0.0 109.345 179.954 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -49.87 -46.9 51.99 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.551 1.157 . . . . 0.0 109.332 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . 0.776 ' O ' HG23 ' A' ' 48' ' ' VAL . 31.8 mtm -62.39 -53.4 55.58 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.539 1.15 . . . . 0.0 110.971 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 1.047 HD11 HD11 ' A' ' 19' ' ' LEU . 7.7 mt -54.53 -51.87 63.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.311 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 46' ' ' LEU . . . . . 0.527 HD23 ' HA ' ' A' ' 46' ' ' LEU . 7.1 mt -39.76 -58.4 1.35 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 109.29 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 4.4 mt-30 -58.57 -36.97 74.8 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.474 1.109 . . . . 0.0 110.293 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 48' ' ' VAL . . . . . 0.776 HG23 ' O ' ' A' ' 44' ' ' MET . 67.3 t -64.71 -53.53 41.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.52 1.138 . . . . 0.0 109.334 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.774 HD11 ' HG3' ' A' ' 62' ' ' ARG . 0.0 OUTLIER -49.86 -48.1 51.36 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 109.289 -179.995 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -48.52 -36.1 14.59 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.425 1.078 . . . . 0.0 109.321 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -85.75 -43.66 6.36 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.511 1.132 . . . . 0.0 110.998 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . 0.779 HG21 HD12 ' A' ' 61' ' ' LEU . 60.8 m -47.6 106.09 0.08 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.543 0.79 . . . . 0.0 110.42 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 1.5 tptt -85.87 -25.58 26.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.438 1.086 . . . . 0.0 109.294 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -47.44 115.09 1.01 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.495 1.122 . . . . 0.0 110.301 -179.938 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 55' ' ' SER . . . . . . . . . . . . . 76.0 p -59.7 -24.88 64.33 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.124 . . . . 0.0 110.011 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 56' ' ' SER . . . . . 0.409 ' O ' ' C ' ' A' ' 57' ' ' LYS . 30.1 p -86.15 -64.36 1.16 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 109.982 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 57' ' ' LYS . . . . . 0.421 ' HE2' HG23 ' A' ' 52' ' ' THR . 5.0 mtmm -39.74 -56.27 1.76 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.452 1.095 . . . . 0.0 109.26 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . 0.472 ' HG2' ' CD2' ' A' ' 49' ' ' LEU . 0.0 OUTLIER -40.73 -47.13 2.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.476 1.11 . . . . 0.0 110.307 -179.992 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.4 OUTLIER -58.11 -53.38 58.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.441 1.088 . . . . 0.0 108.298 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . 0.414 ' O ' ' HB ' ' A' ' 63' ' ' THR . 87.7 t -57.95 -52.11 62.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.519 1.137 . . . . 0.0 109.287 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 61' ' ' LEU . . . . . 0.779 HD12 HG21 ' A' ' 52' ' ' THR . 14.2 mt -50.66 -60.23 3.25 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.528 1.142 . . . . 0.0 109.287 -179.947 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 62' ' ' ARG . . . . . 0.774 ' HG3' HD11 ' A' ' 49' ' ' LEU . 8.9 mtp180 -49.2 -29.39 5.53 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.513 1.133 . . . . 0.0 110.295 179.945 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 63' ' ' THR . . . . . 0.414 ' HB ' ' O ' ' A' ' 60' ' ' VAL . 0.9 OUTLIER -79.01 -28.78 43.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 110.399 -179.994 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . 0.588 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 0.8 OUTLIER -81.74 -53.95 5.78 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.154 . . . . 0.0 109.264 -179.953 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . 0.493 HG23 HG23 ' A' ' 42' ' ' ILE . 5.3 mt -48.37 -65.32 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 109.333 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 30.0 t -52.25 -46.2 65.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.984 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -55.14 -33.56 57.83 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.567 1.167 . . . . 0.0 110.956 -179.959 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 68' ' ' TYR . . . . . 0.826 ' O ' HD11 ' A' ' 42' ' ' ILE . 34.7 m-85 -89.89 -8.34 52.1 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 0.755 . . . . 0.0 111.018 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 5.7 mtp -88.33 -39.24 14.51 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.488 1.118 . . . . 0.0 110.998 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 14.7 t0 -64.19 -42.32 96.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 109.355 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 11.7 tpt180 -64.39 -45.37 87.97 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.475 1.109 . . . . 0.0 110.331 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -58.37 -52.4 65.76 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.494 1.121 . . . . 0.0 109.298 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 73' ' ' GLU . . . . . 0.419 ' O ' ' C ' ' A' ' 74' ' ' ASN . 4.5 mt-10 -50.79 -67.91 0.21 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 110.296 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . 0.419 ' C ' ' O ' ' A' ' 73' ' ' GLU . 0.4 OUTLIER -39.13 -41.97 0.89 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 109.343 179.982 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.741 HD11 ' OD1' ' A' ' 26' ' ' ASP . 42.7 mt -66.16 -63.27 0.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 109.289 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . 0.654 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.6 OUTLIER -46.64 -50.85 17.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.108 . . . . 0.0 109.33 179.995 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . 0.5 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -55.28 -30.89 61.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 109.308 179.989 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 78' ' ' TYR . . . . . 0.438 ' N ' ' O ' ' A' ' 75' ' ' ILE . 0.4 OUTLIER -87.64 -24.41 23.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 0.0 111.04 179.961 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 79' ' ' LEU . . . . . 0.462 ' N ' ' O ' ' A' ' 75' ' ' ILE . 96.4 mt -79.66 -40.46 29.06 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -58.21 -43.0 87.45 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.486 1.116 . . . . 0.0 109.323 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . 0.414 ' HG3' ' N ' ' A' ' 82' ' ' GLU . 13.9 pt20 -68.02 -40.57 82.92 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.437 1.086 . . . . 0.0 110.269 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . 0.414 ' N ' ' HG3' ' A' ' 81' ' ' GLN . 3.3 mt-10 -72.51 -28.44 62.88 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.529 1.143 . . . . 0.0 110.288 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 83' ' ' LYS . . . . . 0.443 ' N ' ' O ' ' A' ' 79' ' ' LEU . 0.0 OUTLIER -81.74 -49.61 10.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.12 . . . . 0.0 109.28 -179.975 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . 0.406 ' O ' ' C ' ' A' ' 85' ' ' ASP . 1.0 OUTLIER -54.39 -72.12 0.07 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.492 1.12 . . . . 0.0 110.325 179.977 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . 0.406 ' C ' ' O ' ' A' ' 84' ' ' GLU . 26.8 t0 40.29 33.38 0.16 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 109.325 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 41.29 50.66 4.51 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.48 1.113 . . . . 0.0 110.971 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 87' ' ' LYS . . . . . . . . . . . . . 19.2 mttt -114.8 104.85 12.36 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.464 0.744 . . . . 0.0 109.277 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -143.2 151.83 41.07 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.466 1.103 . . . . 0.0 109.992 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . -65.83 172.85 23.71 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.495 1.122 . . . . 0.0 111.02 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.06 58.92 5.09 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.495 1.787 . . . . 0.0 110.999 -179.963 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -115.46 88.64 2.92 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.132 . . . . 0.0 110.01 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 35.6 m -97.63 -59.51 1.76 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.115 . . . . 0.0 109.98 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.047 0 O-C-N 124.514 1.134 . . . . 0.0 110.989 -179.994 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.019 0 N-CA-C 110.951 -0.86 . . . . 0.0 110.951 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -90.1 161.52 15.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.557 0.798 . . . . 0.0 110.004 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -166.72 95.99 0.53 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.471 1.107 . . . . 0.0 109.995 -179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -123.74 -165.14 12.2 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.46 1.1 . . . . 0.0 110.966 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 23.6 p -108.05 165.62 11.34 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 0.749 . . . . 0.0 110.013 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 43.2 t -121.25 -59.57 1.7 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.13 . . . . 0.0 109.975 -179.953 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 71.26 -137.73 26.79 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.521 1.138 . . . . 0.0 111.004 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 14.7 pt20 39.22 41.37 0.62 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.451 0.736 . . . . 0.0 110.276 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 4.3 m-20 -44.28 150.84 0.28 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 109.262 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -144.51 179.38 7.31 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 109.961 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -77.1 -61.54 1.95 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.494 1.121 . . . . 0.0 109.314 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . 0.709 ' O ' HG23 ' A' ' 16' ' ' VAL . 0.3 OUTLIER -64.88 -18.12 64.9 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.534 1.146 . . . . 0.0 109.94 -179.972 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.2 m -59.27 -60.6 3.6 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.492 1.12 . . . . 0.0 110.392 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.531 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -41.77 -38.86 1.57 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.278 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . 0.461 ' HB2' ' CB ' ' A' ' 44' ' ' MET . . . -65.64 -51.41 59.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 0.0 109.28 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.709 HG23 ' O ' ' A' ' 12' ' ' SER . 34.1 t -50.53 -40.06 18.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.451 1.094 . . . . 0.0 109.332 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.81 -59.73 2.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.445 1.09 . . . . 0.0 109.315 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.597 HG11 ' N ' ' A' ' 41' ' ' GLY . 0.3 OUTLIER -49.65 -31.8 6.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 0.0 109.283 -179.968 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 1.036 HD11 HD11 ' A' ' 45' ' ' LEU . 73.4 mt -76.6 -40.05 50.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.425 1.078 . . . . 0.0 109.284 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.74 -46.07 87.0 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 109.28 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 9.1 mmt180 -62.08 -51.57 67.4 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.474 1.109 . . . . 0.0 110.319 179.958 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.633 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -43.86 -56.25 4.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.104 . . . . 0.0 109.303 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 54.4 t -46.15 -49.46 5.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.132 . . . . 0.0 109.253 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 14.1 mt-10 -54.19 -55.32 29.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 110.319 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.606 HD13 ' CB ' ' A' ' 33' ' ' GLN . 40.5 mt -55.02 -45.1 75.13 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.477 1.111 . . . . 0.0 109.314 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' ASP . . . . . 0.698 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.4 OUTLIER -57.13 -30.77 64.69 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.518 1.136 . . . . 0.0 109.276 179.985 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -85.13 -23.97 28.2 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.493 1.121 . . . . 0.0 109.322 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 0.412 ' O ' ' CB ' ' A' ' 29' ' ' SER . 3.3 mm-40 -85.2 0.72 50.91 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 110.326 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' SER . . . . . 0.412 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 2.8 p 78.59 1.49 2.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.453 1.095 . . . . 0.0 109.94 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . 0.463 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 1.0 OUTLIER -86.05 62.64 7.57 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.127 . . . . 0.0 110.248 -179.981 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' TYR . . . . . . . . . . . . . 29.3 m-85 -59.35 -35.18 73.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 110.983 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' GLN . . . . . 0.62 ' HG2' HD22 ' A' ' 79' ' ' LEU . 0.3 OUTLIER -60.88 -19.72 60.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 0.0 110.31 -179.992 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.606 ' CB ' HD13 ' A' ' 25' ' ' LEU . 11.0 mt-30 -104.95 -35.41 7.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 110.32 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . 0.575 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -69.55 -19.11 63.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 0.0 109.324 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . 0.708 HD11 ' HG3' ' A' ' 76' ' ' LYS . 2.9 tm? -71.69 -64.13 0.99 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.274 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 36' ' ' VAL . . . . . 0.478 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 1.6 m -49.42 -48.94 18.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 109.26 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 37' ' ' CYS . . . . . 0.633 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 65.2 m -53.76 -57.49 10.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 108.345 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 38' ' ' TYR . . . . . 0.835 ' O ' HD12 ' A' ' 42' ' ' ILE . 1.1 m-85 -50.04 -41.8 48.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.547 1.154 . . . . 0.0 111.032 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.466 ' HG3' HD13 ' A' ' 35' ' ' LEU . 3.8 mm-40 -70.35 -42.24 72.11 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.518 1.136 . . . . 0.0 110.282 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 40' ' ' GLU . . . . . 0.561 ' HB2' HG21 ' A' ' 18' ' ' VAL . 1.2 mm-40 -53.87 -43.96 70.03 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.491 1.12 . . . . 0.0 110.299 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . 0.597 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -70.05 -46.48 51.21 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.508 1.13 . . . . 0.0 111.004 179.959 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 42' ' ' ILE . . . . . 0.835 HD12 ' O ' ' A' ' 38' ' ' TYR . 4.9 mt -54.35 -55.78 13.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.515 0.773 . . . . 0.0 109.329 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 11.3 t0 -49.17 -45.69 44.32 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.55 1.156 . . . . 0.0 109.286 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . 0.531 ' SD ' ' HB3' ' A' ' 14' ' ' ALA . 33.1 mtm -63.17 -55.64 23.45 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 1.147 . . . . 0.0 111.009 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 1.036 HD11 HD11 ' A' ' 19' ' ' LEU . 9.4 mt -52.14 -51.89 55.06 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.316 179.954 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 46' ' ' LEU . . . . . 0.476 ' HA ' HD23 ' A' ' 46' ' ' LEU . 6.4 mt -39.2 -57.63 1.3 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.103 . . . . 0.0 109.318 179.933 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 1.9 mt-30 -59.14 -38.68 80.25 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.144 . . . . 0.0 110.286 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 48' ' ' VAL . . . . . 0.46 HG23 ' O ' ' A' ' 44' ' ' MET . 77.6 t -62.72 -50.89 77.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.462 1.101 . . . . 0.0 109.301 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.857 HD11 ' HG3' ' A' ' 62' ' ' ARG . 0.0 OUTLIER -51.25 -44.92 61.86 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 109.292 179.977 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -54.71 -38.22 66.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 109.302 -179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -82.43 -27.78 42.28 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.495 1.122 . . . . 0.0 111.055 179.948 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . 0.653 HG21 HD12 ' A' ' 61' ' ' LEU . 55.2 m -64.41 119.27 10.05 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.5 0.764 . . . . 0.0 110.397 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -97.33 -45.61 6.41 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.542 1.151 . . . . 0.0 109.301 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 18.2 mm-40 -42.61 108.44 0.1 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.107 . . . . 0.0 110.267 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 55' ' ' SER . . . . . . . . . . . . . 22.6 t -51.8 -22.2 3.47 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 110.038 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 33.7 p -78.4 -50.2 12.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.116 . . . . 0.0 110.032 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 57' ' ' LYS . . . . . 0.438 ' HB2' ' CG2' ' A' ' 52' ' ' THR . 1.1 mtpp -55.54 -54.41 44.29 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.492 1.12 . . . . 0.0 109.311 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . 0.434 ' HG2' ' CD2' ' A' ' 49' ' ' LEU . 0.0 OUTLIER -46.12 -41.08 11.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 110.297 179.994 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -60.2 -47.22 86.89 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.526 1.141 . . . . 0.0 108.291 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 97.9 t -64.15 -54.9 25.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.527 1.142 . . . . 0.0 109.252 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 61' ' ' LEU . . . . . 0.653 HD12 HG21 ' A' ' 52' ' ' THR . 34.3 mt -51.13 -62.92 1.32 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 1.132 . . . . 0.0 109.313 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 62' ' ' ARG . . . . . 0.857 ' HG3' HD11 ' A' ' 49' ' ' LEU . 4.9 mtt-85 -47.31 -30.44 3.15 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.521 1.138 . . . . 0.0 110.319 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -81.43 -31.17 33.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 1.137 . . . . 0.0 110.401 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . 0.589 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 2.3 mtmt -79.13 -54.99 5.44 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.14 . . . . 0.0 109.358 179.938 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.9 mt -47.6 -66.28 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.483 1.114 . . . . 0.0 109.298 179.968 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 4.3 t -50.27 -49.5 53.13 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 109.949 -179.959 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -53.09 -31.88 41.61 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.536 1.147 . . . . 0.0 111.016 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 68' ' ' TYR . . . . . 0.603 ' O ' HD11 ' A' ' 42' ' ' ILE . 33.5 m-85 -90.61 -14.24 32.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 0.786 . . . . 0.0 111.044 179.959 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 15.2 mtp -82.66 -38.92 22.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.539 1.149 . . . . 0.0 111.02 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 10.1 t0 -59.87 -47.56 85.27 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.496 1.123 . . . . 0.0 109.324 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 7.3 tpt180 -61.83 -47.02 86.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 110.31 179.955 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -57.69 -54.38 47.55 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.55 1.156 . . . . 0.0 109.314 179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 73' ' ' GLU . . . . . 0.416 ' O ' ' C ' ' A' ' 74' ' ' ASN . 0.6 OUTLIER -49.27 -69.17 0.12 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.527 1.142 . . . . 0.0 110.287 -179.968 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . 0.416 ' C ' ' O ' ' A' ' 73' ' ' GLU . 0.5 OUTLIER -38.89 -42.89 0.89 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.554 1.158 . . . . 0.0 109.32 180.0 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.698 HD11 ' OD1' ' A' ' 26' ' ' ASP . 31.6 mt -65.04 -61.95 1.46 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.527 1.142 . . . . 0.0 109.329 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . 0.708 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.1 OUTLIER -48.23 -48.74 34.93 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.525 1.141 . . . . 0.0 109.266 -179.979 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . 0.424 ' N ' ' HE2' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -58.84 -27.0 64.7 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.505 1.128 . . . . 0.0 109.312 179.991 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 78' ' ' TYR . . . . . 0.435 ' N ' ' O ' ' A' ' 75' ' ' ILE . 0.8 OUTLIER -91.13 -21.89 20.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 110.981 179.99 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 79' ' ' LEU . . . . . 0.62 HD22 ' HG2' ' A' ' 32' ' ' GLN . 71.3 mt -86.72 -48.49 8.22 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.51 1.131 . . . . 0.0 109.329 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . 0.489 ' HA ' ' CG ' ' A' ' 83' ' ' LYS . 7.3 m-20 -53.69 -31.86 49.56 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.521 1.138 . . . . 0.0 109.309 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . 0.432 ' HG3' ' N ' ' A' ' 82' ' ' GLU . 8.7 pt20 -79.21 -39.06 34.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.12 . . . . 0.0 110.334 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . 0.432 ' N ' ' HG3' ' A' ' 81' ' ' GLN . 3.6 mm-40 -70.65 -39.39 73.64 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.498 1.124 . . . . 0.0 110.326 179.963 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 83' ' ' LYS . . . . . 0.489 ' CG ' ' HA ' ' A' ' 80' ' ' ASP . 0.0 OUTLIER -72.48 -36.84 68.53 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.115 . . . . 0.0 109.279 -179.994 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -60.71 -14.17 19.37 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 110.319 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -90.48 39.49 0.98 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.547 1.154 . . . . 0.0 109.305 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 46.82 42.43 14.97 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.46 1.1 . . . . 0.0 110.98 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 87' ' ' LYS . . . . . . . . . . . . . 17.6 mttt -128.87 -170.75 2.32 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.466 0.745 . . . . 0.0 109.333 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -53.62 152.03 5.48 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.464 1.103 . . . . 0.0 109.971 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . -160.38 -172.42 27.61 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.521 1.138 . . . . 0.0 111.034 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 109.7 2.98 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.527 1.804 . . . . 0.0 110.997 -179.955 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 8.6 m 43.25 86.09 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.46 1.1 . . . . 0.0 109.981 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 28.5 t 42.29 81.05 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.137 . . . . 0.0 110.007 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.024 0 O-C-N 124.446 1.091 . . . . 0.0 110.988 179.986 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.974 0 N-CA-C 111.029 -0.828 . . . . 0.0 111.029 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 21.3 p -79.07 170.23 16.98 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.462 0.742 . . . . 0.0 109.952 -179.966 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 12.9 p 54.5 169.58 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.453 1.096 . . . . 0.0 109.987 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 101.95 -158.14 18.45 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.509 1.131 . . . . 0.0 110.975 179.967 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -48.07 116.06 1.4 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.517 0.775 . . . . 0.0 109.994 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 65.8 p -75.71 75.62 2.69 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 0.0 109.993 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.417 ' O ' ' CB ' ' A' ' 8' ' ' GLN . . . 177.56 -157.63 22.32 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.558 1.161 . . . . 0.0 111.003 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.474 ' O ' ' CB ' ' A' ' 9' ' ' ASP . 0.0 OUTLIER 80.2 -51.58 0.36 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 0.76 . . . . 0.0 110.299 -179.991 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . 0.474 ' CB ' ' O ' ' A' ' 8' ' ' GLN . 6.9 t0 80.49 140.38 0.07 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.531 1.145 . . . . 0.0 109.302 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -126.41 166.53 17.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 110.015 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -122.44 -74.22 0.62 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 109.3 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . 0.544 ' O ' HG23 ' A' ' 16' ' ' VAL . 0.0 OUTLIER -78.89 -31.73 45.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 110.005 -179.989 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.9 m -54.06 -56.63 16.21 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.523 1.14 . . . . 0.0 110.425 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.609 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -46.04 -34.04 3.82 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.458 1.099 . . . . 0.0 109.319 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . 0.525 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -71.52 -54.52 10.28 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.496 1.122 . . . . 0.0 109.307 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.544 HG23 ' O ' ' A' ' 12' ' ' SER . 37.3 t -45.5 -38.72 2.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.296 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -75.36 -59.59 2.68 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 109.264 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.568 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -49.35 -30.56 4.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 109.316 -179.978 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 1.068 HD11 HD11 ' A' ' 45' ' ' LEU . 92.8 mt -77.34 -42.66 35.81 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.125 . . . . 0.0 109.292 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -59.54 -44.87 93.1 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.494 1.121 . . . . 0.0 109.292 -179.967 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 12.0 mmt180 -64.65 -51.39 62.82 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 110.292 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.571 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -43.5 -57.02 3.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.533 1.146 . . . . 0.0 109.301 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 52.9 t -44.0 -51.36 1.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.518 1.137 . . . . 0.0 109.322 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 23.0 mt-10 -52.89 -61.38 2.33 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.489 1.118 . . . . 0.0 110.346 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.664 HD13 ' HB3' ' A' ' 33' ' ' GLN . 39.2 mt -49.17 -43.09 41.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 109.276 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' ASP . . . . . 0.684 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.3 OUTLIER -58.89 -34.22 71.41 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.461 1.101 . . . . 0.0 109.315 179.982 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -80.96 -25.18 37.57 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.503 1.127 . . . . 0.0 109.31 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 0.413 ' O ' ' CB ' ' A' ' 29' ' ' SER . 4.2 mm-40 -84.09 -0.15 50.73 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.492 1.12 . . . . 0.0 110.348 179.935 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' SER . . . . . 0.413 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 2.7 p 78.61 2.77 2.6 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.562 1.164 . . . . 0.0 109.978 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . 0.466 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 1.6 mtt85 -87.07 63.11 7.73 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.129 . . . . 0.0 110.288 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' TYR . . . . . 0.57 ' HB3' HG23 ' A' ' 75' ' ' ILE . 29.2 m-85 -60.59 -34.65 74.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.437 1.086 . . . . 0.0 110.941 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' GLN . . . . . 0.401 ' HG2' HD22 ' A' ' 79' ' ' LEU . 0.0 OUTLIER -58.94 -19.87 46.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.107 . . . . 0.0 110.279 -179.999 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.664 ' HB3' HD13 ' A' ' 25' ' ' LEU . 11.2 mt-30 -105.78 -36.72 6.95 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.488 1.118 . . . . 0.0 110.318 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . 0.58 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -69.17 -19.83 64.0 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.547 1.154 . . . . 0.0 109.319 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . 0.642 HD11 ' HG3' ' A' ' 76' ' ' LYS . 2.6 tm? -70.09 -64.38 0.9 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.43 1.082 . . . . 0.0 109.298 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 36' ' ' VAL . . . . . 0.477 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 1.8 m -50.62 -49.16 26.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.135 . . . . 0.0 109.271 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 37' ' ' CYS . . . . . 0.571 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 73.6 m -51.9 -58.65 5.85 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.132 . . . . 0.0 108.279 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 38' ' ' TYR . . . . . 0.788 ' O ' HD12 ' A' ' 42' ' ' ILE . 1.6 m-85 -50.01 -40.61 45.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 111.005 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 5.5 mm-40 -70.02 -41.35 74.4 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 110.263 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 40' ' ' GLU . . . . . 0.568 ' HB2' HG21 ' A' ' 18' ' ' VAL . 1.8 mm-40 -54.72 -44.64 73.67 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.458 1.099 . . . . 0.0 110.281 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . 0.561 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -70.2 -45.06 57.7 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.517 1.136 . . . . 0.0 111.0 -179.954 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 42' ' ' ILE . . . . . 0.788 HD12 ' O ' ' A' ' 38' ' ' TYR . 5.3 mt -54.92 -59.11 2.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.528 0.781 . . . . 0.0 109.308 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -50.86 -37.42 43.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.33 179.965 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . 0.643 ' O ' HG23 ' A' ' 48' ' ' VAL . 25.2 mtm -69.6 -47.03 64.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 110.962 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 1.068 HD11 HD11 ' A' ' 19' ' ' LEU . 4.5 mt -63.04 -48.98 76.4 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.55 1.156 . . . . 0.0 109.278 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 46' ' ' LEU . . . . . 0.455 ' HA ' HD23 ' A' ' 46' ' ' LEU . 6.7 mt -39.11 -56.06 1.52 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.153 . . . . 0.0 109.291 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 5.3 mt-30 -59.16 -40.08 84.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.433 1.083 . . . . 0.0 110.3 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 48' ' ' VAL . . . . . 0.643 HG23 ' O ' ' A' ' 44' ' ' MET . 93.8 t -60.65 -48.87 86.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 0.0 109.262 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.856 HD11 ' HG3' ' A' ' 62' ' ' ARG . 0.3 OUTLIER -54.54 -46.75 73.65 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.118 . . . . 0.0 109.286 -179.982 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -50.89 -28.99 10.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.137 . . . . 0.0 109.298 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -107.53 40.77 2.4 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.502 1.126 . . . . 0.0 110.994 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . 0.664 HG21 HD12 ' A' ' 61' ' ' LEU . 38.7 m -129.35 118.63 22.54 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 0.759 . . . . 0.0 110.409 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 1.1 mttt -127.51 5.61 6.23 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.476 1.11 . . . . 0.0 109.295 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 2.2 mm-40 -67.95 -9.5 45.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 110.316 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 55' ' ' SER . . . . . . . . . . . . . 5.5 t 74.29 -60.61 0.52 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 110.005 179.961 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 22.9 p -62.78 -46.39 88.25 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.118 . . . . 0.0 110.007 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 57' ' ' LYS . . . . . 0.425 ' HB2' ' CG2' ' A' ' 52' ' ' THR . 0.9 OUTLIER -57.9 -45.72 86.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 109.308 -179.997 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . 0.54 ' HG3' HG22 ' A' ' 52' ' ' THR . 0.0 OUTLIER -54.39 -46.96 73.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 110.3 -179.997 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER -56.63 -58.12 9.44 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 108.311 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 90.7 t -52.5 -49.37 44.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.131 . . . . 0.0 109.329 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 61' ' ' LEU . . . . . 0.664 HD12 HG21 ' A' ' 52' ' ' THR . 55.7 mt -55.32 -65.25 0.62 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.146 . . . . 0.0 109.292 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 62' ' ' ARG . . . . . 0.856 ' HG3' HD11 ' A' ' 49' ' ' LEU . 0.6 OUTLIER -47.81 -30.35 3.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 110.307 179.971 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -78.88 -30.98 45.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 110.425 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . 0.596 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 0.8 OUTLIER -79.67 -58.08 3.36 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.517 1.135 . . . . 0.0 109.318 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.3 mt -43.83 -64.26 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 109.311 179.944 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -52.83 -53.7 44.94 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.468 1.105 . . . . 0.0 109.997 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -50.2 -22.87 5.31 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.558 1.161 . . . . 0.0 110.981 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 68' ' ' TYR . . . . . 0.596 ' CD2' ' O ' ' A' ' 64' ' ' LYS . 29.6 m-85 -101.16 -18.49 16.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.499 0.764 . . . . 0.0 111.012 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 1.1 mtp -79.01 -41.48 28.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.112 . . . . 0.0 110.957 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 30.0 t70 -56.0 -52.12 65.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 109.281 -179.938 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 5.0 tpt180 -58.49 -49.63 76.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.528 1.143 . . . . 0.0 110.3 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -53.56 -55.12 28.34 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 0.0 109.265 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 73' ' ' GLU . . . . . 0.41 ' O ' ' C ' ' A' ' 74' ' ' ASN . 1.9 mt-10 -50.78 -68.11 0.2 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 110.301 -179.954 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . 0.41 ' C ' ' O ' ' A' ' 73' ' ' GLU . 0.6 OUTLIER -39.18 -45.96 1.4 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.311 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.684 HD11 ' OD1' ' A' ' 26' ' ' ASP . 42.4 mt -61.02 -60.6 2.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 109.34 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . 0.642 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.0 OUTLIER -49.31 -51.03 36.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 0.0 109.249 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . 0.414 ' N ' ' HE2' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -55.61 -25.96 41.48 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.466 1.104 . . . . 0.0 109.304 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 78' ' ' TYR . . . . . 0.572 ' CE1' ' HG3' ' A' ' 82' ' ' GLU . 0.5 OUTLIER -93.39 -23.48 18.41 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.429 1.08 . . . . 0.0 110.987 -179.972 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 79' ' ' LEU . . . . . 0.465 ' N ' ' O ' ' A' ' 75' ' ' ILE . 96.4 mt -81.43 -35.95 30.04 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.486 1.117 . . . . 0.0 109.253 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -64.54 -40.0 94.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 0.0 109.332 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . 0.435 ' NE2' ' HA ' ' A' ' 78' ' ' TYR . 23.1 pt20 -77.18 -42.74 36.44 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.502 1.126 . . . . 0.0 110.286 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . 0.572 ' HG3' ' CE1' ' A' ' 78' ' ' TYR . 2.7 mm-40 -57.22 -33.34 67.44 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.134 . . . . 0.0 110.301 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 83' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -63.36 -52.4 61.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.44 1.088 . . . . 0.0 109.298 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 -63.44 -38.12 89.92 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.113 . . . . 0.0 110.289 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -73.94 -4.11 33.18 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 109.228 -179.955 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -42.15 -26.89 0.38 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.49 1.118 . . . . 0.0 111.015 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 87' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -42.17 -47.54 4.66 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 0.781 . . . . 0.0 109.293 -179.958 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 50.6 m -124.55 73.21 1.24 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 110.006 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . -137.0 -169.79 11.74 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.514 1.134 . . . . 0.0 111.003 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 -50.3 0.13 Allowed 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.514 1.797 . . . . 0.0 111.016 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 2.2 t 64.08 120.48 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 110.003 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 1.8 m 73.37 96.89 0.07 Allowed 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.456 1.097 . . . . 0.0 110.015 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.022 0 O-C-N 124.482 1.114 . . . . 0.0 111.027 179.984 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.984 0 N-CA-C 110.951 -0.86 . . . . 0.0 110.951 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.2 m 55.31 169.08 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.459 0.741 . . . . 0.0 110.037 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -96.68 109.71 22.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 110.014 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -78.25 116.0 4.32 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.564 1.165 . . . . 0.0 111.002 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -134.84 162.71 31.63 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 0.751 . . . . 0.0 110.003 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 64.86 132.5 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.439 1.087 . . . . 0.0 110.012 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 86.88 164.19 39.68 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.465 1.103 . . . . 0.0 110.984 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 3.4 mm-40 58.68 88.04 0.07 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.445 0.732 . . . . 0.0 110.317 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -143.39 144.76 32.18 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.106 . . . . 0.0 109.312 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -174.87 -174.23 0.77 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.13 . . . . 0.0 109.986 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 21.8 t70 -79.6 -66.11 0.91 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 109.318 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . 0.808 ' O ' HG23 ' A' ' 16' ' ' VAL . 0.8 OUTLIER -59.92 -18.52 45.65 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.523 1.139 . . . . 0.0 110.029 179.986 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.1 m -58.79 -61.88 2.29 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.484 1.115 . . . . 0.0 110.429 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.669 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -44.12 -36.6 2.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.117 . . . . 0.0 109.319 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . 0.425 ' HB2' ' CB ' ' A' ' 44' ' ' MET . . . -67.68 -48.75 65.71 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.458 1.099 . . . . 0.0 109.308 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.808 HG23 ' O ' ' A' ' 12' ' ' SER . 34.6 t -53.12 -39.76 35.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 0.0 109.298 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -73.54 -60.43 2.25 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.43 1.081 . . . . 0.0 109.285 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.606 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -48.71 -40.32 11.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.548 1.155 . . . . 0.0 109.311 -179.984 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 1.076 HD11 HD11 ' A' ' 45' ' ' LEU . 50.7 mt -65.63 -45.64 82.3 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 109.357 179.946 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.36 -50.49 71.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.41 1.069 . . . . 0.0 109.314 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 13.3 mmt180 -57.81 -54.43 46.98 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.118 . . . . 0.0 110.31 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.585 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -42.98 -56.18 3.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.128 . . . . 0.0 109.28 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 3.0 t -46.65 -51.08 4.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 109.274 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 0.417 ' O ' ' N ' ' A' ' 27' ' ' ALA . 70.1 mm-40 -55.41 -60.53 3.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 110.275 -179.95 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.641 HD13 ' HB3' ' A' ' 33' ' ' GLN . 31.9 mt -47.22 -45.57 23.45 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 0.0 109.293 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' ASP . . . . . 0.698 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.4 OUTLIER -57.16 -35.86 70.06 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.145 . . . . 0.0 109.304 179.996 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.417 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -77.77 -26.92 50.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.427 1.079 . . . . 0.0 109.266 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 3.3 mm-40 -84.44 1.52 45.03 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 110.307 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 3.0 p 77.23 4.22 3.22 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 110.017 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . 0.473 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 67.7 mtt180 -86.57 64.16 8.37 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 110.322 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' TYR . . . . . 0.573 ' HB3' HG23 ' A' ' 75' ' ' ILE . 26.6 m-85 -61.87 -35.74 79.2 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.529 1.143 . . . . 0.0 110.98 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' GLN . . . . . 0.57 ' HG2' HD22 ' A' ' 79' ' ' LEU . 0.1 OUTLIER -59.98 -18.88 49.0 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.486 1.116 . . . . 0.0 110.318 -179.988 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.641 ' HB3' HD13 ' A' ' 25' ' ' LEU . 8.2 mt-30 -107.04 -36.56 6.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.127 . . . . 0.0 110.313 -180.0 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . 0.598 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -68.79 -22.74 64.26 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.126 . . . . 0.0 109.317 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . 0.609 ' HB2' HG21 ' A' ' 75' ' ' ILE . 2.5 tm? -67.21 -64.87 0.77 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.539 1.149 . . . . 0.0 109.292 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 36' ' ' VAL . . . . . 0.48 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 1.9 m -51.46 -49.48 32.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 109.312 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 37' ' ' CYS . . . . . 0.585 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 73.1 m -51.82 -53.83 35.77 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.507 1.129 . . . . 0.0 108.335 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 38' ' ' TYR . . . . . 0.922 ' O ' HD12 ' A' ' 42' ' ' ILE . 1.9 m-85 -56.35 -38.12 70.93 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 0.0 110.961 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.491 ' HG3' HD13 ' A' ' 35' ' ' LEU . 3.0 mm-40 -71.49 -41.42 69.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 110.277 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 40' ' ' GLU . . . . . 0.606 ' HB2' HG21 ' A' ' 18' ' ' VAL . 2.0 mt-10 -55.57 -42.61 74.94 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 0.0 110.332 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . 0.501 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -71.13 -49.18 28.26 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.51 1.131 . . . . 0.0 111.036 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 42' ' ' ILE . . . . . 0.922 HD12 ' O ' ' A' ' 38' ' ' TYR . 5.7 mt -51.73 -49.34 35.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.537 0.786 . . . . 0.0 109.32 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 1.3 t0 -57.09 -47.07 81.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.095 . . . . 0.0 109.298 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . 0.876 ' O ' HG23 ' A' ' 48' ' ' VAL . 31.7 mtm -62.14 -47.04 86.35 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.527 1.142 . . . . 0.0 111.028 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 1.076 HD11 HD11 ' A' ' 19' ' ' LEU . 5.9 mt -60.74 -51.33 69.79 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.303 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 46' ' ' LEU . . . . . 0.408 ' C ' ' O ' ' A' ' 45' ' ' LEU . 6.8 mt -39.56 -56.39 1.66 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.524 1.14 . . . . 0.0 109.307 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 5.3 mt-30 -59.43 -38.49 80.8 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.144 . . . . 0.0 110.298 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 48' ' ' VAL . . . . . 0.876 HG23 ' O ' ' A' ' 44' ' ' MET . 60.0 t -62.05 -58.2 8.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.56 1.163 . . . . 0.0 109.326 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.557 HD23 ' HA ' ' A' ' 58' ' ' ARG . 1.0 OUTLIER -54.07 -54.15 43.35 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.479 1.112 . . . . 0.0 109.286 -180.0 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -47.34 -24.92 0.86 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.476 1.11 . . . . 0.0 109.289 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . 0.407 ' N ' ' C ' ' A' ' 49' ' ' LEU . . . -113.36 40.93 2.35 Favored Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.454 1.096 . . . . 0.0 111.011 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . 0.422 HG21 HD12 ' A' ' 61' ' ' LEU . 79.4 m -132.12 125.03 30.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.452 0.737 . . . . 0.0 110.352 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -94.35 -32.26 13.67 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 109.301 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 54' ' ' GLU . . . . . 0.415 ' CB ' ' HB2' ' A' ' 57' ' ' LYS . 0.4 OUTLIER -48.02 96.66 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 0.0 110.253 -179.995 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 55' ' ' SER . . . . . . . . . . . . . 80.6 p -44.57 -51.34 9.07 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 110.003 179.953 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 4.6 m -55.88 -55.24 34.98 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.132 . . . . 0.0 110.035 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 57' ' ' LYS . . . . . 0.415 ' HB2' ' CB ' ' A' ' 54' ' ' GLU . 9.0 mtpt -51.71 -57.53 8.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.535 1.147 . . . . 0.0 109.308 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . 0.557 ' HA ' HD23 ' A' ' 49' ' ' LEU . 0.1 OUTLIER -43.12 -46.97 6.03 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 0.0 110.3 -179.995 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -54.77 -55.12 33.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.11 . . . . 0.0 108.3 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . 0.409 ' O ' ' HB ' ' A' ' 63' ' ' THR . 92.4 t -60.58 -53.09 53.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.543 1.152 . . . . 0.0 109.292 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 61' ' ' LEU . . . . . 0.504 HD13 ' HA ' ' A' ' 49' ' ' LEU . 21.2 mt -48.34 -67.06 0.3 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 1.109 . . . . 0.0 109.267 -179.962 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 7.3 mtt180 -47.09 -32.83 4.43 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.54 1.15 . . . . 0.0 110.344 179.965 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 63' ' ' THR . . . . . 0.409 ' HB ' ' O ' ' A' ' 60' ' ' VAL . 1.0 OUTLIER -73.52 -33.03 64.55 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 0.0 110.381 179.995 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . 0.567 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 1.0 OUTLIER -75.57 -55.28 5.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.455 1.097 . . . . 0.0 109.281 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . 0.487 HG23 HG23 ' A' ' 42' ' ' ILE . 4.7 mt -46.63 -68.4 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.136 . . . . 0.0 109.284 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . 0.405 ' N ' HG22 ' A' ' 65' ' ' ILE . 3.6 t -50.48 -45.29 56.2 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.494 1.121 . . . . 0.0 109.995 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -54.2 -36.31 56.76 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.535 1.147 . . . . 0.0 111.043 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 68' ' ' TYR . . . . . 0.768 ' O ' HD11 ' A' ' 42' ' ' ILE . 43.3 m-85 -87.57 -9.73 53.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 0.76 . . . . 0.0 111.012 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 13.4 mtp -84.47 -43.83 14.23 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.504 1.128 . . . . 0.0 111.018 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 33.4 t0 -55.82 -52.32 64.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.101 . . . . 0.0 109.323 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 7.1 tpt180 -57.23 -47.85 80.29 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.475 1.109 . . . . 0.0 110.284 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -55.34 -51.04 68.06 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 109.258 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 73' ' ' GLU . . . . . 0.405 ' O ' ' C ' ' A' ' 74' ' ' ASN . 5.4 mt-10 -52.43 -65.43 0.56 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.46 1.1 . . . . 0.0 110.342 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . 0.405 ' C ' ' O ' ' A' ' 73' ' ' GLU . 1.7 m-20 -39.99 -45.98 2.0 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.447 1.092 . . . . 0.0 109.324 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.698 HD11 ' OD1' ' A' ' 26' ' ' ASP . 51.1 mt -62.94 -61.72 1.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.114 . . . . 0.0 109.268 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . 0.582 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.2 OUTLIER -46.46 -53.25 11.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 109.256 -179.947 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . 0.536 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -53.38 -30.7 41.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.132 . . . . 0.0 109.317 -179.98 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 78' ' ' TYR . . . . . 0.43 ' N ' ' O ' ' A' ' 75' ' ' ILE . 0.6 OUTLIER -88.78 -21.06 23.97 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 111.02 -179.987 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 79' ' ' LEU . . . . . 0.57 HD22 ' HG2' ' A' ' 32' ' ' GLN . 96.7 mt -84.26 -39.7 18.94 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 0.0 109.303 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -58.26 -45.83 87.1 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.497 1.123 . . . . 0.0 109.293 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 8.1 pt20 -67.74 -40.24 84.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.132 . . . . 0.0 110.271 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 1.2 mm-40 -64.08 -31.06 72.12 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 0.0 110.284 -179.949 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 83' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -58.87 -52.71 64.58 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 0.0 109.328 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 28.6 mt-10 -67.16 -9.56 41.21 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.533 1.146 . . . . 0.0 110.315 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 7.0 t70 -91.93 36.68 0.97 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 0.0 109.335 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 50.25 33.87 24.21 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.549 1.156 . . . . 0.0 111.002 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 87' ' ' LYS . . . . . . . . . . . . . 14.0 mttt -131.6 85.16 2.23 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.437 0.727 . . . . 0.0 109.333 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 41.4 t -83.58 -53.5 5.62 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 109.98 -179.959 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . -126.68 157.19 20.34 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.463 1.102 . . . . 0.0 111.005 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 163.45 35.3 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.522 1.801 . . . . 0.0 110.989 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -79.83 134.24 36.32 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 109.995 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 57.36 90.09 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.482 1.114 . . . . 0.0 110.047 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.984 0 O-C-N 124.481 1.113 . . . . 0.0 110.974 -179.975 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.021 0 N-CA-C 111.008 -0.837 . . . . 0.0 111.008 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 64.71 103.28 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.495 0.762 . . . . 0.0 109.997 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 19.5 m -61.85 130.89 47.82 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.476 1.11 . . . . 0.0 110.016 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -110.48 -153.97 13.87 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.5 1.125 . . . . 0.0 110.974 -179.976 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 92.8 p -140.98 78.26 1.64 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 0.754 . . . . 0.0 110.027 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER 176.85 93.27 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.454 1.096 . . . . 0.0 110.039 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 66.36 -146.12 48.35 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.528 1.143 . . . . 0.0 111.009 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 44.7 mt-30 43.06 92.4 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.483 0.755 . . . . 0.0 110.31 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 3.1 p-10 -105.77 144.39 32.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.456 1.098 . . . . 0.0 109.28 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 50.4 m -150.16 -174.46 4.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.471 1.107 . . . . 0.0 110.005 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -74.21 -73.65 0.22 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.128 . . . . 0.0 109.24 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . 0.583 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.3 OUTLIER -49.56 -25.36 2.69 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.518 1.136 . . . . 0.0 110.037 179.987 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.456 ' O ' ' N ' ' A' ' 16' ' ' VAL . 1.1 m -51.95 -62.61 1.52 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.525 1.141 . . . . 0.0 110.365 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.709 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -41.06 -38.1 0.96 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 109.313 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . 0.583 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -65.59 -49.78 67.54 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.439 1.087 . . . . 0.0 109.325 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.497 HG23 ' O ' ' A' ' 12' ' ' SER . 39.0 t -51.35 -40.16 23.08 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.447 1.092 . . . . 0.0 109.257 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -74.36 -59.48 2.71 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.106 . . . . 0.0 109.297 -179.965 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.687 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -48.31 -38.84 8.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 109.282 179.975 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 1.046 HD11 HD11 ' A' ' 45' ' ' LEU . 71.7 mt -68.28 -45.61 72.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.529 1.143 . . . . 0.0 109.338 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.94 -46.06 82.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 109.332 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 14.1 mmt180 -63.69 -54.97 27.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.546 1.154 . . . . 0.0 110.278 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.734 ' HB2' ' HB3' ' A' ' 37' ' ' CYS . . . -42.7 -52.91 4.74 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.297 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 2.9 t -49.16 -48.02 17.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 0.0 109.308 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 0.439 ' O ' ' N ' ' A' ' 27' ' ' ALA . 26.3 mm-40 -58.33 -62.16 2.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.141 . . . . 0.0 110.283 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.682 HD13 ' HB3' ' A' ' 33' ' ' GLN . 44.9 mt -46.06 -44.8 15.7 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.472 1.107 . . . . 0.0 109.306 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' ASP . . . . . 0.657 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.5 OUTLIER -57.77 -37.84 74.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.531 1.144 . . . . 0.0 109.332 -179.998 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.439 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -77.31 -25.03 50.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.257 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 0.432 ' O ' ' CB ' ' A' ' 29' ' ' SER . 2.3 mm-40 -84.69 -0.69 54.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.475 1.109 . . . . 0.0 110.26 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' SER . . . . . 0.432 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 2.9 p 79.85 0.28 2.12 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.568 1.167 . . . . 0.0 109.966 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . 0.472 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 0.8 OUTLIER -84.79 64.87 8.83 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 110.276 -179.997 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' TYR . . . . . 0.572 ' HB3' HG23 ' A' ' 75' ' ' ILE . 29.1 m-85 -61.03 -39.91 91.59 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.549 1.156 . . . . 0.0 111.001 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -55.66 -19.59 11.17 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.12 . . . . 0.0 110.327 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.682 ' HB3' HD13 ' A' ' 25' ' ' LEU . 11.6 mt-30 -105.18 -37.27 6.96 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.119 . . . . 0.0 110.318 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . 0.604 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -69.4 -20.18 63.81 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.439 1.087 . . . . 0.0 109.31 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . 0.643 HD11 ' HG3' ' A' ' 76' ' ' LYS . 2.5 tm? -68.74 -64.84 0.79 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 0.0 109.33 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 36' ' ' VAL . . . . . 0.485 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 2.0 m -50.72 -49.73 24.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.459 1.1 . . . . 0.0 109.297 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 37' ' ' CYS . . . . . 0.734 ' HB3' ' HB2' ' A' ' 22' ' ' ALA . 56.4 m -50.87 -59.48 4.08 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 108.297 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 38' ' ' TYR . . . . . 0.897 ' O ' HD12 ' A' ' 42' ' ' ILE . 2.2 m-85 -50.67 -40.15 52.86 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.462 1.101 . . . . 0.0 110.981 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.438 ' HG3' HD13 ' A' ' 35' ' ' LEU . 5.3 mm-40 -69.42 -43.96 72.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.116 . . . . 0.0 110.32 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 40' ' ' GLU . . . . . 0.687 ' HB2' HG21 ' A' ' 18' ' ' VAL . 1.7 mt-10 -53.84 -40.54 66.56 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 110.323 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . 0.503 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -72.17 -53.92 8.57 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.538 1.149 . . . . 0.0 111.054 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 42' ' ' ILE . . . . . 0.897 HD12 ' O ' ' A' ' 38' ' ' TYR . 5.5 mt -48.51 -51.24 11.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.485 0.756 . . . . 0.0 109.261 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -56.52 -42.22 78.05 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.101 . . . . 0.0 109.287 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . 0.75 ' O ' HG23 ' A' ' 48' ' ' VAL . 28.8 mtm -66.68 -47.36 72.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 111.012 -179.965 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 1.046 HD11 HD11 ' A' ' 19' ' ' LEU . 5.7 mt -60.82 -51.02 71.09 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.109 . . . . 0.0 109.278 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 46' ' ' LEU . . . . . 0.533 HD23 ' HA ' ' A' ' 46' ' ' LEU . 6.8 mt -39.36 -55.83 1.67 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 109.301 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 1.9 mt-30 -60.04 -39.31 85.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.137 . . . . 0.0 110.292 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 48' ' ' VAL . . . . . 0.75 HG23 ' O ' ' A' ' 44' ' ' MET . 96.9 t -61.62 -53.8 43.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.508 1.13 . . . . 0.0 109.303 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.81 HD11 ' HG3' ' A' ' 62' ' ' ARG . 0.2 OUTLIER -54.2 -52.28 61.75 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.54 1.15 . . . . 0.0 109.305 179.981 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 1.5 mmmt -45.23 -35.66 3.48 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 1.112 . . . . 0.0 109.312 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -107.88 43.76 1.63 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.496 1.123 . . . . 0.0 110.993 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . 0.435 HG21 ' CD1' ' A' ' 61' ' ' LEU . 54.2 m -131.44 116.68 17.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 0.761 . . . . 0.0 110.428 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 53' ' ' LYS . . . . . 0.425 ' O ' ' N ' ' A' ' 55' ' ' SER . 0.2 OUTLIER -90.37 -32.34 16.5 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.425 1.078 . . . . 0.0 109.288 -179.964 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 54' ' ' GLU . . . . . 0.466 ' CB ' ' HB2' ' A' ' 57' ' ' LYS . 4.5 mp0 -44.51 96.27 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.46 1.1 . . . . 0.0 110.33 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 55' ' ' SER . . . . . 0.425 ' N ' ' O ' ' A' ' 53' ' ' LYS . 25.5 p -44.57 -46.11 9.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.44 1.088 . . . . 0.0 109.988 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 52.8 m -61.7 -53.97 48.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.566 1.166 . . . . 0.0 109.984 -179.997 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 57' ' ' LYS . . . . . 0.466 ' HB2' ' CB ' ' A' ' 54' ' ' GLU . 8.5 mttt -48.9 -66.79 0.34 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.461 1.101 . . . . 0.0 109.287 -179.947 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . 0.436 ' C ' ' O ' ' A' ' 57' ' ' LYS . 0.0 OUTLIER -36.03 -43.59 0.34 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.557 1.16 . . . . 0.0 110.268 179.997 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -60.71 -56.86 16.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 0.0 108.289 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . 0.45 ' N ' ' O ' ' A' ' 57' ' ' LYS . 57.6 t -58.84 -44.03 89.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.51 1.131 . . . . 0.0 109.267 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 61' ' ' LEU . . . . . 0.477 ' CB ' ' HG ' ' A' ' 49' ' ' LEU . 34.9 mt -56.33 -64.26 0.92 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 0.0 109.276 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 62' ' ' ARG . . . . . 0.81 ' HG3' HD11 ' A' ' 49' ' ' LEU . 6.6 mtp85 -47.06 -31.64 3.49 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.12 . . . . 0.0 110.308 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -77.14 -32.21 56.22 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.535 1.147 . . . . 0.0 110.333 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . 0.584 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 10.5 mtmt -77.79 -58.68 3.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.554 1.159 . . . . 0.0 109.313 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . 0.536 HG23 HG23 ' A' ' 42' ' ' ILE . 4.8 mt -45.56 -64.67 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.137 . . . . 0.0 109.329 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 25.4 t -52.17 -48.1 65.16 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 110.01 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -55.85 -26.88 48.88 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.478 1.111 . . . . 0.0 110.977 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 68' ' ' TYR . . . . . 0.814 ' O ' HD11 ' A' ' 42' ' ' ILE . 33.7 m-85 -97.31 -8.76 28.94 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.502 0.766 . . . . 0.0 111.011 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 11.9 mtp -85.61 -46.76 10.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 0.0 111.034 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 19.6 t70 -56.47 -49.56 74.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 109.303 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 17.7 tpt180 -56.33 -51.3 68.73 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 110.279 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 72' ' ' ALA . . . . . 0.422 ' O ' ' CD2' ' A' ' 35' ' ' LEU . . . -53.02 -50.41 64.3 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.505 1.128 . . . . 0.0 109.289 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 73' ' ' GLU . . . . . 0.425 ' O ' ' C ' ' A' ' 74' ' ' ASN . 11.4 mt-10 -54.37 -66.88 0.32 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 110.299 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . 0.425 ' C ' ' O ' ' A' ' 73' ' ' GLU . 2.1 m-20 -38.76 -37.76 0.36 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.496 1.122 . . . . 0.0 109.31 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.657 HD11 ' OD1' ' A' ' 26' ' ' ASP . 49.5 mt -71.52 -62.57 1.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.537 1.148 . . . . 0.0 109.296 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . 0.643 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.2 OUTLIER -46.76 -49.68 19.37 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.298 -179.994 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.65 -30.3 63.18 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 109.285 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 78' ' ' TYR . . . . . 0.45 ' N ' ' O ' ' A' ' 75' ' ' ILE . 0.4 OUTLIER -88.2 -23.33 23.6 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.475 1.109 . . . . 0.0 110.991 -179.989 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 79' ' ' LEU . . . . . 0.514 HD11 ' CG2' ' A' ' 75' ' ' ILE . 80.0 mt -84.02 -47.06 11.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.125 . . . . 0.0 109.281 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . 0.482 ' HA ' ' CG ' ' A' ' 83' ' ' LYS . 85.3 m-20 -53.26 -33.92 55.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.459 1.099 . . . . 0.0 109.295 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . 0.425 ' HG3' ' N ' ' A' ' 82' ' ' GLU . 12.7 pt20 -77.96 -38.44 45.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 110.305 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . 0.425 ' N ' ' HG3' ' A' ' 81' ' ' GLN . 2.1 mt-10 -70.97 -41.43 71.05 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.519 1.137 . . . . 0.0 110.267 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 83' ' ' LYS . . . . . 0.482 ' CG ' ' HA ' ' A' ' 80' ' ' ASP . 0.0 OUTLIER -70.22 -38.07 75.15 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.52 1.138 . . . . 0.0 109.293 -179.974 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . 0.43 ' C ' ' N ' ' A' ' 86' ' ' GLY . 19.3 mt-10 -63.39 -73.06 0.12 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 110.314 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 18.6 t70 42.35 29.13 0.13 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.459 1.099 . . . . 0.0 109.275 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . 0.43 ' N ' ' C ' ' A' ' 84' ' ' GLU . . . 40.11 45.51 3.11 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.526 1.141 . . . . 0.0 111.033 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 87' ' ' LYS . . . . . 0.435 ' O ' ' N ' ' A' ' 89' ' ' GLY . 19.0 pttt -134.57 -161.74 1.18 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 0.773 . . . . 0.0 109.275 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 28.1 t 66.02 -73.28 0.07 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 110.043 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 89' ' ' GLY . . . . . 0.435 ' N ' ' O ' ' A' ' 87' ' ' LYS . . . -68.79 -157.08 1.11 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.485 1.116 . . . . 0.0 111.058 179.926 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 131.61 14.5 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.508 1.794 . . . . 0.0 111.022 179.932 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 10.7 p -61.58 131.66 50.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.53 1.144 . . . . 0.0 109.981 -179.963 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 90.7 p -154.84 99.2 2.11 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 1.135 . . . . 0.0 109.989 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.037 0 O-C-N 124.508 1.13 . . . . 0.0 110.964 179.971 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.007 0 N-CA-C 110.97 -0.852 . . . . 0.0 110.97 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 46.5 m -134.75 170.32 16.02 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 0.782 . . . . 0.0 110.006 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 66.58 132.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.555 1.16 . . . . 0.0 109.994 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 128.18 63.15 0.12 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.482 1.114 . . . . 0.0 111.051 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -171.64 94.96 0.17 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.5 0.765 . . . . 0.0 110.008 -179.954 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -166.84 153.47 8.65 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.122 . . . . 0.0 109.981 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 136.67 143.76 4.69 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.508 1.13 . . . . 0.0 111.034 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 62.9 mt-30 -84.86 112.43 20.54 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.528 0.781 . . . . 0.0 110.31 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 6.0 t70 -130.41 134.79 47.4 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.27 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 3.4 t -86.85 -176.03 5.61 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.124 . . . . 0.0 110.002 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -74.13 -68.73 0.5 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.449 1.093 . . . . 0.0 109.306 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . 0.502 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.7 OUTLIER -55.73 -23.58 30.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.103 . . . . 0.0 109.987 179.976 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.8 m -52.94 -56.2 17.7 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.499 1.124 . . . . 0.0 110.396 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.57 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -43.58 -40.83 4.22 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 0.0 109.258 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . 0.502 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -63.03 -48.89 76.81 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.505 1.128 . . . . 0.0 109.324 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.421 HG23 ' O ' ' A' ' 12' ' ' SER . 37.5 t -53.22 -39.66 35.47 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.444 1.09 . . . . 0.0 109.33 179.949 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.47 -60.32 2.29 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.519 1.137 . . . . 0.0 109.339 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.693 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -50.22 -35.69 12.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 -179.981 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.995 HD11 HD11 ' A' ' 45' ' ' LEU . 39.5 mt -70.53 -41.83 72.02 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.473 1.108 . . . . 0.0 109.304 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.25 -51.61 68.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 14.1 mmt180 -56.73 -50.9 70.83 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.503 1.127 . . . . 0.0 110.304 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.401 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -43.52 -60.39 1.77 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.56 1.163 . . . . 0.0 109.325 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 59.8 t -40.64 -56.16 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 109.267 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 30.0 mt-10 -48.51 -57.09 6.66 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 0.0 110.295 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.855 HD13 ' HB3' ' A' ' 33' ' ' GLN . 33.8 mt -52.68 -43.0 65.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 1.13 . . . . 0.0 109.289 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' ASP . . . . . 0.468 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.5 OUTLIER -58.77 -32.37 69.23 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.485 1.116 . . . . 0.0 109.29 -179.978 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -84.22 -23.88 30.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 0.0 109.288 -179.994 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 0.415 ' O ' ' CB ' ' A' ' 29' ' ' SER . 3.2 mm-40 -84.79 -1.04 55.84 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.542 1.151 . . . . 0.0 110.267 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' SER . . . . . 0.415 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 2.2 p 78.63 1.14 2.56 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 1.109 . . . . 0.0 109.977 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . 0.468 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 4.1 mtt180 -83.48 59.96 5.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.557 1.16 . . . . 0.0 110.336 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' TYR . . . . . 0.45 ' HB3' HG23 ' A' ' 75' ' ' ILE . 26.0 m-85 -54.9 -44.7 74.39 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.567 1.167 . . . . 0.0 110.967 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' GLN . . . . . 0.455 ' HA ' HD13 ' A' ' 79' ' ' LEU . 0.0 OUTLIER -52.88 -20.28 3.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.543 1.152 . . . . 0.0 110.278 -179.979 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.855 ' HB3' HD13 ' A' ' 25' ' ' LEU . 1.4 mt-30 -102.57 -47.98 4.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 110.333 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . 0.598 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -55.66 -30.89 61.8 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.431 1.082 . . . . 0.0 109.334 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . 0.678 HD11 ' HG3' ' A' ' 76' ' ' LYS . 3.1 tm? -67.46 -57.3 6.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 0.0 109.293 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 36' ' ' VAL . . . . . 0.452 HG23 ' O ' ' A' ' 32' ' ' GLN . 27.3 t -50.35 -54.89 7.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 109.296 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 37' ' ' CYS . . . . . 0.401 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 99.5 m -53.26 -56.14 18.93 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.496 1.122 . . . . 0.0 108.312 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 38' ' ' TYR . . . . . 0.771 ' O ' HD12 ' A' ' 42' ' ' ILE . 1.5 m-85 -47.89 -45.65 30.71 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.108 . . . . 0.0 111.019 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 37.4 mm-40 -59.23 -48.19 82.54 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.563 1.164 . . . . 0.0 110.311 179.952 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 40' ' ' GLU . . . . . 0.693 ' HB2' HG21 ' A' ' 18' ' ' VAL . 1.4 mt-10 -53.91 -45.49 71.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.113 . . . . 0.0 110.338 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . 0.559 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -64.75 -47.22 85.71 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.517 1.136 . . . . 0.0 111.004 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 42' ' ' ILE . . . . . 0.771 HD12 ' O ' ' A' ' 38' ' ' TYR . 5.1 mt -59.44 -51.61 70.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.515 0.774 . . . . 0.0 109.239 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -55.32 -44.78 76.14 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 109.33 -179.945 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . 0.894 ' O ' HG23 ' A' ' 48' ' ' VAL . 35.0 mtm -64.99 -48.09 75.2 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 0.0 110.994 179.966 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.995 HD11 HD11 ' A' ' 19' ' ' LEU . 6.0 mt -59.63 -50.9 72.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 0.0 109.275 -179.966 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 46' ' ' LEU . . . . . . . . . . . . . 6.7 mt -39.95 -57.46 1.61 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 109.335 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 2.9 mt-30 -58.44 -37.16 74.85 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.555 1.16 . . . . 0.0 110.312 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 48' ' ' VAL . . . . . 0.894 HG23 ' O ' ' A' ' 44' ' ' MET . 50.4 t -63.98 -50.69 76.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.096 . . . . 0.0 109.297 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.502 HD11 ' HG3' ' A' ' 62' ' ' ARG . 0.0 OUTLIER -53.6 -50.92 64.61 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.298 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 2.2 mmmt -41.48 -33.99 0.5 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.117 . . . . 0.0 109.289 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -125.42 68.61 0.51 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.461 1.101 . . . . 0.0 111.026 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . 0.82 HG21 HD12 ' A' ' 61' ' ' LEU . 16.3 m -124.58 68.64 1.09 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 0.762 . . . . 0.0 110.419 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.02 -30.13 0.13 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.465 1.103 . . . . 0.0 109.326 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 54' ' ' GLU . . . . . 0.432 ' N ' ' C ' ' A' ' 52' ' ' THR . 0.5 OUTLIER -62.1 84.38 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.129 . . . . 0.0 110.307 179.988 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 55' ' ' SER . . . . . . . . . . . . . 45.7 p -39.33 -34.81 0.22 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.47 1.106 . . . . 0.0 109.959 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 56' ' ' SER . . . . . 0.421 ' O ' ' N ' ' A' ' 59' ' ' CYS . 15.8 m -71.85 -61.82 1.64 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 110.022 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 57' ' ' LYS . . . . . 0.404 ' HB2' ' CB ' ' A' ' 54' ' ' GLU . 8.1 mttt -39.89 -53.86 2.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.136 . . . . 0.0 109.313 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . 0.471 ' HG2' ' CD2' ' A' ' 49' ' ' LEU . 8.3 mtp-105 -40.5 -44.68 2.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 110.309 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.421 ' N ' ' O ' ' A' ' 56' ' ' SER . 0.5 OUTLIER -60.02 -56.23 24.18 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 0.0 108.308 179.969 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . 0.545 HG12 ' HE2' ' A' ' 64' ' ' LYS . 57.9 t -57.29 -57.37 10.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.115 . . . . 0.0 109.28 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 61' ' ' LEU . . . . . 0.82 HD12 HG21 ' A' ' 52' ' ' THR . 15.7 mt -43.2 -61.72 1.25 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.15 . . . . 0.0 109.329 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 62' ' ' ARG . . . . . 0.502 ' HG3' HD11 ' A' ' 49' ' ' LEU . 1.3 mtp-105 -47.55 -30.48 3.58 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.497 1.123 . . . . 0.0 110.295 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 63' ' ' THR . . . . . 0.44 ' N ' ' O ' ' A' ' 60' ' ' VAL . 0.9 OUTLIER -81.88 -30.6 31.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.114 . . . . 0.0 110.353 -179.932 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . 0.545 ' HE2' HG12 ' A' ' 60' ' ' VAL . 0.6 OUTLIER -78.73 -59.18 2.88 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.533 1.146 . . . . 0.0 109.286 180.0 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.4 mt -44.63 -64.99 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.476 1.11 . . . . 0.0 109.271 -179.97 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 94.3 p -52.59 -44.16 65.78 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 110.01 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -55.93 -36.52 67.08 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.437 1.086 . . . . 0.0 111.013 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 68' ' ' TYR . . . . . 0.816 ' CE2' HD13 ' A' ' 19' ' ' LEU . 34.7 m-85 -86.73 -10.93 52.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 0.779 . . . . 0.0 111.031 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 11.3 mtp -84.75 -49.83 8.13 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.509 1.131 . . . . 0.0 111.027 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -53.72 -52.22 60.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 109.291 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 5.0 tpt180 -58.5 -49.07 78.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.137 . . . . 0.0 110.271 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 72' ' ' ALA . . . . . 0.46 ' O ' ' CD2' ' A' ' 35' ' ' LEU . . . -58.36 -55.94 28.54 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 109.283 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 73' ' ' GLU . . . . . 0.403 ' O ' ' C ' ' A' ' 74' ' ' ASN . 1.9 mt-10 -46.14 -67.8 0.25 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 110.307 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . 0.403 ' C ' ' O ' ' A' ' 73' ' ' GLU . 0.3 OUTLIER -38.6 -48.75 1.48 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 109.29 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.601 HG21 ' HB2' ' A' ' 35' ' ' LEU . 31.9 mt -60.59 -57.9 9.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 0.0 109.308 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . 0.678 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.8 OUTLIER -47.74 -49.49 28.1 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.451 1.094 . . . . 0.0 109.308 179.989 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . 0.429 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -58.88 -28.44 66.14 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 109.305 179.962 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 78' ' ' TYR . . . . . 0.441 ' N ' ' O ' ' A' ' 75' ' ' ILE . 0.4 OUTLIER -88.38 -21.11 24.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 110.962 -179.944 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 79' ' ' LEU . . . . . 0.455 HD13 ' HA ' ' A' ' 32' ' ' GLN . 96.5 mt -85.61 -49.37 8.07 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.44 1.088 . . . . 0.0 109.276 -179.944 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . 0.479 ' HA ' ' CG ' ' A' ' 83' ' ' LYS . 5.0 m-20 -52.5 -32.53 40.66 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.496 1.122 . . . . 0.0 109.293 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . 0.433 ' HG3' ' N ' ' A' ' 82' ' ' GLU . 10.9 pt20 -79.65 -39.15 32.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.13 . . . . 0.0 110.257 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . 0.433 ' N ' ' HG3' ' A' ' 81' ' ' GLN . 3.2 mm-40 -70.39 -39.86 74.28 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.536 1.147 . . . . 0.0 110.333 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 83' ' ' LYS . . . . . 0.479 ' CG ' ' HA ' ' A' ' 80' ' ' ASP . 0.0 OUTLIER -71.13 -37.74 72.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 109.319 179.962 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . 0.436 ' CG ' ' HE3' ' A' ' 83' ' ' LYS . 1.3 mt-10 -62.46 -16.6 56.22 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 110.296 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . 0.404 ' O ' ' C ' ' A' ' 86' ' ' GLY . 87.7 m-20 -85.75 48.12 1.55 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.114 . . . . 0.0 109.257 -179.958 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . 0.404 ' C ' ' O ' ' A' ' 85' ' ' ASP . . . 37.47 39.52 0.54 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.562 1.164 . . . . 0.0 111.004 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 87' ' ' LYS . . . . . . . . . . . . . 8.5 mttt -121.98 -168.32 1.69 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 0.778 . . . . 0.0 109.314 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 51.8 p -43.56 133.89 4.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 0.0 110.038 179.942 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 177.38 115.96 0.46 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.552 1.158 . . . . 0.0 110.986 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 161.82 38.26 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.503 1.791 . . . . 0.0 111.042 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 65.27 140.57 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.115 . . . . 0.0 110.01 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 2.8 t -65.21 143.55 57.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.465 1.103 . . . . 0.0 109.966 -179.988 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.989 0 O-C-N 124.481 1.113 . . . . 0.0 110.982 179.992 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.021 0 N-CA-C 111.001 -0.839 . . . . 0.0 111.001 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 2.6 m -162.55 -58.35 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.472 0.748 . . . . 0.0 110.026 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 34.6 p -50.33 159.68 0.45 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.123 . . . . 0.0 109.99 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -64.43 -77.89 0.22 Allowed Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.481 1.113 . . . . 0.0 110.978 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 20.3 t 64.6 117.81 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.485 0.756 . . . . 0.0 110.009 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 67.09 132.54 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 110.032 -179.937 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 135.81 136.02 3.52 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.542 1.151 . . . . 0.0 110.968 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 1.5 pm0 -134.45 45.06 2.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 0.765 . . . . 0.0 110.338 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -60.59 -59.68 5.01 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.498 1.124 . . . . 0.0 109.338 -179.984 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -92.59 176.3 6.51 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.463 1.102 . . . . 0.0 109.969 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -68.65 -68.94 0.36 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.129 . . . . 0.0 109.33 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . 0.6 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.1 OUTLIER -56.45 -31.62 64.15 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.436 1.085 . . . . 0.0 110.014 179.968 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.404 ' O ' ' C ' ' A' ' 14' ' ' ALA . 1.4 m -46.16 -60.46 2.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.561 1.163 . . . . 0.0 110.395 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.566 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -40.19 -38.2 0.73 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.541 1.15 . . . . 0.0 109.265 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . 0.6 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -67.36 -53.85 25.74 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.547 1.155 . . . . 0.0 109.31 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 25.6 t -48.82 -40.58 12.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.499 1.124 . . . . 0.0 109.285 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.83 -60.65 2.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.53 1.143 . . . . 0.0 109.297 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.594 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -49.59 -30.82 5.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.535 1.147 . . . . 0.0 109.313 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 1.004 HD11 HD11 ' A' ' 45' ' ' LEU . 81.8 mt -77.37 -39.84 45.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.109 . . . . 0.0 109.305 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.07 -44.63 95.26 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 109.321 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 14.1 mmt180 -64.01 -52.02 61.5 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 110.264 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.671 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -44.68 -55.65 5.08 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.498 1.124 . . . . 0.0 109.267 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 2.7 t -45.32 -50.49 2.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 109.304 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 0.447 ' O ' ' N ' ' A' ' 27' ' ' ALA . 72.7 mm-40 -55.1 -63.2 1.23 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.545 1.153 . . . . 0.0 110.325 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.624 HD13 ' HB3' ' A' ' 33' ' ' GLN . 43.2 mt -45.61 -44.39 13.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 109.296 -180.0 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' ASP . . . . . 0.565 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.4 OUTLIER -57.58 -38.37 74.73 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.501 1.125 . . . . 0.0 109.311 -179.998 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -75.32 -25.76 58.11 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 109.293 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 0.404 ' O ' ' CB ' ' A' ' 29' ' ' SER . 2.5 mm-40 -84.4 0.38 49.67 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.457 1.098 . . . . 0.0 110.297 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' SER . . . . . 0.404 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 0.7 OUTLIER 77.9 4.66 2.89 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.126 . . . . 0.0 109.991 179.988 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . 0.473 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 0.8 OUTLIER -88.46 64.6 7.57 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 110.284 -179.987 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' TYR . . . . . 0.555 ' HB3' HG23 ' A' ' 75' ' ' ILE . 28.8 m-85 -60.97 -40.36 93.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.113 . . . . 0.0 110.982 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -54.66 -18.71 4.87 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.523 1.14 . . . . 0.0 110.303 -180.0 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.624 ' HB3' HD13 ' A' ' 25' ' ' LEU . 10.7 mt-30 -107.62 -38.67 5.83 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.447 1.092 . . . . 0.0 110.245 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . 0.59 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -68.65 -19.67 64.42 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.501 1.125 . . . . 0.0 109.344 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . 0.58 HD11 ' HG3' ' A' ' 76' ' ' LYS . 2.0 tm? -70.42 -65.57 0.71 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.107 . . . . 0.0 109.296 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 36' ' ' VAL . . . . . 0.485 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 1.9 m -48.99 -49.65 15.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.431 1.082 . . . . 0.0 109.303 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 37' ' ' CYS . . . . . 0.671 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 84.2 m -51.16 -59.03 4.63 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 108.317 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 38' ' ' TYR . . . . . 0.956 ' O ' HD12 ' A' ' 42' ' ' ILE . 1.9 m-85 -50.84 -35.57 33.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 110.998 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 2.5 mm-40 -74.56 -39.79 62.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.109 . . . . 0.0 110.341 179.94 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 40' ' ' GLU . . . . . 0.594 ' HB2' HG21 ' A' ' 18' ' ' VAL . 1.5 mm-40 -57.02 -41.17 78.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.556 1.16 . . . . 0.0 110.297 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . 0.552 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -72.37 -44.88 40.74 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.486 1.116 . . . . 0.0 110.963 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 42' ' ' ILE . . . . . 0.956 HD12 ' O ' ' A' ' 38' ' ' TYR . 4.2 mt -55.02 -55.07 18.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.5 0.764 . . . . 0.0 109.288 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -53.53 -38.42 63.77 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 109.322 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . 0.75 ' O ' HG23 ' A' ' 48' ' ' VAL . 27.8 mtm -70.19 -47.93 59.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 0.0 111.02 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 1.004 HD11 HD11 ' A' ' 19' ' ' LEU . 5.1 mt -60.93 -49.67 76.53 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.127 . . . . 0.0 109.298 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 46' ' ' LEU . . . . . 0.467 ' HA ' HD23 ' A' ' 46' ' ' LEU . 6.9 mt -39.84 -56.59 1.74 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.448 1.092 . . . . 0.0 109.292 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 4.8 mt-30 -59.0 -37.78 77.66 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.12 . . . . 0.0 110.311 179.957 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 48' ' ' VAL . . . . . 0.75 HG23 ' O ' ' A' ' 44' ' ' MET . 94.4 t -63.59 -47.75 89.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.957 HD11 ' HG3' ' A' ' 62' ' ' ARG . 0.0 OUTLIER -58.12 -42.7 86.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.437 1.085 . . . . 0.0 109.302 -179.98 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -54.18 -28.78 42.77 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.463 1.102 . . . . 0.0 109.31 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -119.01 59.88 0.51 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.49 1.119 . . . . 0.0 110.951 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . 0.5 ' OG1' ' CD1' ' A' ' 61' ' ' LEU . 17.3 m -116.22 -62.96 1.52 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 0.77 . . . . 0.0 110.419 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 78.07 -56.14 0.49 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 109.331 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -48.11 100.56 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 110.316 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 55' ' ' SER . . . . . . . . . . . . . 64.3 p -39.54 -48.04 1.98 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 0.0 110.048 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 5.2 m -59.92 -59.71 4.99 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.544 1.152 . . . . 0.0 109.998 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 9.8 mttt -46.58 -56.68 5.67 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 0.0 109.3 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . 0.475 ' HG2' ' CD2' ' A' ' 49' ' ' LEU . 33.8 mtt180 -45.64 -47.36 14.87 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.141 . . . . 0.0 110.318 179.957 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -54.78 -54.99 34.91 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.451 1.095 . . . . 0.0 108.264 -179.955 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 98.6 t -55.69 -53.75 33.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 109.307 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 61' ' ' LEU . . . . . 0.525 HD13 ' HA ' ' A' ' 49' ' ' LEU . 67.0 mt -52.36 -64.09 0.93 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 109.321 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 62' ' ' ARG . . . . . 0.957 ' HG3' HD11 ' A' ' 49' ' ' LEU . 12.4 mtp180 -48.62 -30.36 5.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.553 1.158 . . . . 0.0 110.307 -179.965 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -76.46 -29.69 57.03 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.134 . . . . 0.0 110.441 179.934 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . 0.598 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 4.9 mtmt -81.07 -54.42 5.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.127 . . . . 0.0 109.323 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 5.0 mt -46.99 -64.16 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 109.324 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -50.92 -50.86 56.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 0.0 110.027 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -52.94 -28.71 32.98 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.543 1.152 . . . . 0.0 110.984 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 68' ' ' TYR . . . . . 0.721 ' O ' HD11 ' A' ' 42' ' ' ILE . 31.2 m-85 -96.44 -13.87 22.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 0.771 . . . . 0.0 110.996 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -82.07 -43.62 17.63 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 110.988 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 30.0 t70 -61.44 -43.74 98.34 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.481 1.113 . . . . 0.0 109.31 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 11.7 tpt180 -62.57 -47.07 85.47 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.521 1.138 . . . . 0.0 110.338 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -61.94 -53.2 59.01 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.523 1.139 . . . . 0.0 109.27 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 73' ' ' GLU . . . . . 0.403 ' O ' ' C ' ' A' ' 74' ' ' ASN . 8.7 mt-10 -49.38 -65.33 0.58 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.524 1.14 . . . . 0.0 110.322 -179.959 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . 0.403 ' C ' ' O ' ' A' ' 73' ' ' GLU . 0.4 OUTLIER -39.76 -51.85 2.34 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.522 1.138 . . . . 0.0 109.268 -179.989 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.565 HD11 ' OD1' ' A' ' 26' ' ' ASP . 75.3 mt -58.85 -55.17 24.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.531 1.144 . . . . 0.0 109.308 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . 0.58 ' HG3' HD11 ' A' ' 35' ' ' LEU . 11.7 mtpt -47.4 -52.41 16.87 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.547 1.155 . . . . 0.0 109.296 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . 0.473 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -56.43 -32.72 65.15 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.456 1.098 . . . . 0.0 109.316 179.989 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 78' ' ' TYR . . . . . . . . . . . . . 1.0 OUTLIER -83.97 -23.07 31.21 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.466 1.104 . . . . 0.0 110.97 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 79' ' ' LEU . . . . . 0.548 HD12 ' HG ' ' A' ' 35' ' ' LEU . 60.0 mt -78.78 -42.77 27.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.506 1.129 . . . . 0.0 109.307 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 4.3 t0 -56.03 -43.55 77.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 109.292 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . 0.416 ' HG3' ' N ' ' A' ' 82' ' ' GLU . 14.4 pt20 -68.78 -41.07 79.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.104 . . . . 0.0 110.302 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . 0.416 ' N ' ' HG3' ' A' ' 81' ' ' GLN . 2.3 mm-40 -70.13 -26.6 64.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 0.0 110.284 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 83' ' ' LYS . . . . . 0.419 ' N ' ' O ' ' A' ' 79' ' ' LEU . 0.1 OUTLIER -84.64 -51.24 6.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.446 1.091 . . . . 0.0 109.285 -179.998 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . 0.422 ' C ' ' N ' ' A' ' 86' ' ' GLY . 20.5 mt-10 -55.23 -53.49 55.42 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.12 . . . . 0.0 110.317 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 81.0 m-20 -44.84 -26.86 0.45 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 109.325 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . 0.447 ' O ' ' N ' ' A' ' 88' ' ' SER . . . -39.59 -41.31 1.67 Allowed Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.544 1.152 . . . . 0.0 110.957 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 87' ' ' LYS . . . . . 0.4 ' C ' ' O ' ' A' ' 86' ' ' GLY . 5.8 mttt 39.95 -98.41 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.53 0.782 . . . . 0.0 109.309 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . 0.447 ' N ' ' O ' ' A' ' 86' ' ' GLY . 0.6 OUTLIER -62.56 115.38 4.22 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 110.016 179.998 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 134.73 -171.34 22.39 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.531 1.144 . . . . 0.0 110.996 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 173.11 15.08 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.538 1.809 . . . . 0.0 110.985 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 16.9 p -166.34 -58.36 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.44 1.087 . . . . 0.0 109.976 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -50.66 -58.19 6.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.534 1.146 . . . . 0.0 110.021 -179.984 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.991 0 O-C-N 124.484 1.115 . . . . 0.0 111.001 179.99 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.014 0 N-CA-C 110.954 -0.858 . . . . 0.0 110.954 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.4 t -68.31 -55.25 12.74 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 0.758 . . . . 0.0 109.995 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 3.7 m 63.42 160.52 0.09 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.474 1.109 . . . . 0.0 109.996 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -100.68 -173.49 29.41 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.491 1.12 . . . . 0.0 111.001 179.966 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 4.5 t -53.55 125.73 19.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.511 0.771 . . . . 0.0 109.991 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 177.6 166.34 0.65 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.562 1.164 . . . . 0.0 110.01 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -83.87 69.87 3.27 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.456 1.097 . . . . 0.0 111.029 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.408 ' O ' ' C ' ' A' ' 9' ' ' ASP . 6.5 mt-30 -48.98 -23.14 1.02 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 0.764 . . . . 0.0 110.317 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . 0.408 ' C ' ' O ' ' A' ' 8' ' ' GLN . 91.2 m-20 39.8 50.27 2.28 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 109.304 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . 0.436 ' O ' ' N ' ' A' ' 12' ' ' SER . 0.2 OUTLIER -115.44 178.12 4.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 110.001 -179.992 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 64.5 -78.01 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.536 1.147 . . . . 0.0 109.314 179.974 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . 0.571 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.1 OUTLIER -46.54 -33.19 3.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.493 1.12 . . . . 0.0 110.009 179.971 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.407 ' O ' ' C ' ' A' ' 14' ' ' ALA . 1.9 m -45.15 -59.43 2.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.112 . . . . 0.0 110.377 -179.955 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.648 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -40.06 -39.81 0.95 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.148 . . . . 0.0 109.285 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . 0.571 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -66.14 -56.12 13.01 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 109.281 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 23.8 t -46.14 -41.07 4.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 0.0 109.296 -179.952 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.12 -60.31 2.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 109.292 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.646 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -49.02 -29.97 3.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.124 . . . . 0.0 109.296 179.984 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 1.005 HD11 HD11 ' A' ' 45' ' ' LEU . 78.8 mt -76.59 -43.33 39.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.308 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -58.21 -49.33 77.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.109 . . . . 0.0 109.297 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.25 -52.71 64.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 110.3 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.625 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -44.01 -55.11 4.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.298 -179.958 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 2.6 t -46.16 -51.29 3.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.5 1.125 . . . . 0.0 109.257 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 0.447 ' O ' ' N ' ' A' ' 27' ' ' ALA . 8.5 mm-40 -53.56 -62.47 1.63 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.497 1.123 . . . . 0.0 110.244 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.706 HD13 ' HB3' ' A' ' 33' ' ' GLN . 47.4 mt -46.72 -44.81 19.12 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 109.302 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' ASP . . . . . 0.854 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.6 OUTLIER -57.32 -35.26 69.64 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.544 1.152 . . . . 0.0 109.298 -179.995 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -81.54 -23.4 37.25 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.12 . . . . 0.0 109.313 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 0.416 ' O ' ' CB ' ' A' ' 29' ' ' SER . 3.2 mm-40 -85.36 0.01 53.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.445 1.091 . . . . 0.0 110.306 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' SER . . . . . 0.416 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 0.7 OUTLIER 78.84 0.06 2.44 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.104 . . . . 0.0 110.024 -179.956 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . 0.469 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 2.2 mtt85 -85.45 62.35 7.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 0.0 110.307 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' TYR . . . . . 0.562 ' HB3' HG23 ' A' ' 75' ' ' ILE . 30.4 m-85 -59.41 -39.65 84.13 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.513 1.133 . . . . 0.0 111.024 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' GLN . . . . . 0.405 ' HA ' HD13 ' A' ' 79' ' ' LEU . 0.0 OUTLIER -56.63 -18.19 11.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 110.284 -179.982 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.706 ' HB3' HD13 ' A' ' 25' ' ' LEU . 7.3 mt-30 -105.64 -35.58 7.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 110.323 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . 0.602 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -70.79 -20.65 62.57 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.478 1.111 . . . . 0.0 109.327 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . 0.688 HD11 ' HG3' ' A' ' 76' ' ' LYS . 2.3 tm? -67.93 -65.73 0.66 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 109.313 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 36' ' ' VAL . . . . . 0.483 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 2.0 m -48.71 -49.85 13.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.429 1.081 . . . . 0.0 109.292 179.941 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 37' ' ' CYS . . . . . 0.625 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 81.6 m -51.54 -62.1 1.83 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.48 1.113 . . . . 0.0 108.334 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 38' ' ' TYR . . . . . 0.917 ' O ' HD12 ' A' ' 42' ' ' ILE . 3.1 m-85 -48.26 -38.78 19.52 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.462 1.101 . . . . 0.0 111.004 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.536 ' HG3' HD13 ' A' ' 35' ' ' LEU . 3.8 mm-40 -71.69 -41.43 68.66 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 1.129 . . . . 0.0 110.259 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 40' ' ' GLU . . . . . 0.646 ' HB2' HG21 ' A' ' 18' ' ' VAL . 0.9 OUTLIER -56.43 -39.68 73.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 0.0 110.36 -179.997 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . 0.593 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -73.6 -49.66 13.88 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.473 1.108 . . . . 0.0 110.99 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 42' ' ' ILE . . . . . 0.917 HD12 ' O ' ' A' ' 38' ' ' TYR . 5.5 mt -51.42 -56.21 6.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.465 0.744 . . . . 0.0 109.294 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 2.2 t70 -51.34 -41.09 60.34 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 0.0 109.329 -179.963 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . 0.708 ' O ' HG23 ' A' ' 48' ' ' VAL . 25.8 mtm -67.09 -48.44 68.19 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.529 1.143 . . . . 0.0 110.982 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 1.005 HD11 HD11 ' A' ' 19' ' ' LEU . 4.7 mt -59.61 -50.04 75.43 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 109.318 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 46' ' ' LEU . . . . . 0.469 ' HA ' HD23 ' A' ' 46' ' ' LEU . 6.6 mt -39.58 -55.89 1.76 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 109.298 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 5.1 mt-30 -59.56 -39.15 83.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 110.276 -179.943 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 48' ' ' VAL . . . . . 0.708 HG23 ' O ' ' A' ' 44' ' ' MET . 85.8 t -61.26 -43.13 95.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.479 1.112 . . . . 0.0 109.287 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.7 HD11 ' HG3' ' A' ' 62' ' ' ARG . 0.0 OUTLIER -61.36 -43.79 98.28 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.565 1.166 . . . . 0.0 109.353 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -47.54 -38.99 15.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.451 1.094 . . . . 0.0 109.309 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -110.73 55.21 0.51 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.48 1.112 . . . . 0.0 110.977 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . 0.792 HG21 HD12 ' A' ' 61' ' ' LEU . 8.7 m -130.7 72.13 1.49 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.519 0.776 . . . . 0.0 110.372 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 16.0 mttm -73.74 -7.74 53.27 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.527 1.142 . . . . 0.0 109.324 179.958 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 54' ' ' GLU . . . . . 0.426 ' CB ' ' HG3' ' A' ' 57' ' ' LYS . 0.3 OUTLIER -49.53 -22.62 1.3 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.128 . . . . 0.0 110.292 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 55' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER 75.77 -63.25 0.41 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.123 . . . . 0.0 110.004 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 62.2 p -62.96 -42.81 99.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.539 1.149 . . . . 0.0 110.017 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 57' ' ' LYS . . . . . 0.443 ' HB2' HG23 ' A' ' 52' ' ' THR . 0.0 OUTLIER -57.36 -40.34 77.89 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.486 1.116 . . . . 0.0 109.315 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . 0.55 ' HG3' HG22 ' A' ' 52' ' ' THR . 14.8 mtp-105 -54.13 -42.57 69.66 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.503 1.127 . . . . 0.0 110.282 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER -61.19 -54.61 42.19 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 0.0 108.309 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 89.0 t -57.31 -55.73 19.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.34 179.963 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 61' ' ' LEU . . . . . 0.792 HD12 HG21 ' A' ' 52' ' ' THR . 14.5 mt -49.3 -61.96 1.8 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 109.329 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 62' ' ' ARG . . . . . 0.7 ' HG3' HD11 ' A' ' 49' ' ' LEU . 6.3 mtp180 -49.13 -27.9 3.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 110.312 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -81.38 -28.21 34.49 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.501 1.126 . . . . 0.0 110.411 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . 0.592 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 2.4 mttt -83.6 -55.1 4.47 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 109.284 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 5.2 mt -47.72 -63.4 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.448 1.093 . . . . 0.0 109.294 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 82.6 p -53.21 -50.68 64.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 110.013 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -52.16 -27.62 23.8 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.532 1.145 . . . . 0.0 110.979 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 68' ' ' TYR . . . . . 0.76 ' CE2' HD13 ' A' ' 19' ' ' LEU . 28.4 m-85 -95.19 -16.34 22.6 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.503 0.767 . . . . 0.0 110.979 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 17.5 mtp -79.22 -40.28 31.09 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.424 1.078 . . . . 0.0 110.988 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 47.2 t0 -60.57 -51.65 68.51 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 0.0 109.263 -179.952 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . 0.431 ' NE ' ' OD2' ' A' ' 26' ' ' ASP . 2.7 tpt180 -56.56 -47.52 79.31 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 110.31 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -57.18 -55.05 39.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 109.343 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 73' ' ' GLU . . . . . . . . . . . . . 7.4 mt-10 -48.25 -66.15 0.45 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 110.28 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 1.8 m-20 -39.52 -48.61 2.04 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.522 1.139 . . . . 0.0 109.3 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.854 HD11 ' OD1' ' A' ' 26' ' ' ASP . 48.9 mt -60.27 -64.63 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 0.0 109.304 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . 0.688 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.1 OUTLIER -43.44 -53.05 5.68 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 109.297 179.973 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . 0.534 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -54.64 -36.95 65.07 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 109.265 -179.984 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 78' ' ' TYR . . . . . 0.562 ' CE1' ' HG3' ' A' ' 82' ' ' GLU . 0.6 OUTLIER -80.26 -22.32 41.82 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.512 1.133 . . . . 0.0 111.004 -179.991 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 79' ' ' LEU . . . . . 0.467 ' N ' ' O ' ' A' ' 75' ' ' ILE . 94.5 mt -84.99 -35.47 21.96 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.144 . . . . 0.0 109.272 -179.956 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 20.9 m-20 -66.05 -24.48 66.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 109.334 179.957 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 13.7 pt20 -92.73 -37.56 12.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 110.299 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . 0.562 ' HG3' ' CE1' ' A' ' 78' ' ' TYR . 4.5 mm-40 -73.45 -25.86 60.68 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 110.274 -179.956 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 83' ' ' LYS . . . . . 0.459 ' HG3' ' N ' ' A' ' 84' ' ' GLU . 5.7 ptpt -64.93 -31.48 72.73 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 109.323 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . 0.459 ' N ' ' HG3' ' A' ' 83' ' ' LYS . 0.1 OUTLIER -102.92 -85.23 0.45 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.129 . . . . 0.0 110.302 -179.995 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 3.9 t70 53.62 21.38 2.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.115 . . . . 0.0 109.319 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . 56.68 29.31 57.92 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.52 1.137 . . . . 0.0 111.008 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 87' ' ' LYS . . . . . . . . . . . . . 7.5 mtpt -48.85 -56.59 8.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.461 0.742 . . . . 0.0 109.286 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 58.0 m 52.66 101.27 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.461 1.101 . . . . 0.0 109.999 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . -82.47 -172.86 48.54 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.52 1.137 . . . . 0.0 110.997 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 55.77 4.07 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.515 1.797 . . . . 0.0 110.972 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 89.0 p 42.59 81.7 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.464 1.103 . . . . 0.0 110.037 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 10.0 m -70.35 122.18 19.09 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.544 1.152 . . . . 0.0 110.021 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.03 0 O-C-N 124.512 1.132 . . . . 0.0 111.024 -179.989 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.976 0 N-CA-C 110.995 -0.842 . . . . 0.0 110.995 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 25.2 p -107.79 127.76 53.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.491 0.759 . . . . 0.0 110.039 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -126.57 -58.77 1.32 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.115 . . . . 0.0 109.985 -179.95 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -161.68 109.11 0.38 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.496 1.122 . . . . 0.0 110.953 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.2 m -133.72 88.42 2.48 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.494 0.761 . . . . 0.0 110.014 179.944 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -105.5 170.36 7.93 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.523 1.139 . . . . 0.0 109.979 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -110.59 145.28 17.3 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.49 1.118 . . . . 0.0 110.968 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 30.3 mm-40 39.67 78.95 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 0.775 . . . . 0.0 110.329 179.969 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 2.3 p-10 -173.56 162.69 4.23 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.119 . . . . 0.0 109.314 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . 0.495 ' OG ' ' HB2' ' A' ' 14' ' ' ALA . 4.7 p 65.13 154.67 0.07 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.129 . . . . 0.0 110.021 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -128.4 -86.53 0.56 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.102 . . . . 0.0 109.327 179.957 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . 0.569 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.1 OUTLIER -69.43 -32.18 70.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.117 . . . . 0.0 109.985 -179.995 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 3.2 m -53.22 -58.68 6.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 110.369 -179.946 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.668 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -45.08 -34.1 2.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.485 1.116 . . . . 0.0 109.303 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . 0.569 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -70.41 -48.36 56.47 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.11 . . . . 0.0 109.309 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.516 HG23 ' O ' ' A' ' 12' ' ' SER . 37.8 t -53.01 -40.04 35.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.448 1.092 . . . . 0.0 109.321 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.73 -60.42 2.24 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 109.299 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.668 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -49.96 -34.89 10.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.137 . . . . 0.0 109.278 -179.993 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 1.071 HD11 HD11 ' A' ' 45' ' ' LEU . 44.0 mt -71.88 -41.12 68.39 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.252 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.79 -47.07 86.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.53 1.143 . . . . 0.0 109.292 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 12.7 mmt180 -61.99 -48.96 78.01 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 110.297 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -45.04 -59.58 2.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.124 . . . . 0.0 109.311 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 63.2 t -41.78 -55.82 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.3 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 31.6 mt-10 -48.77 -57.98 5.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.142 . . . . 0.0 110.284 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.864 HD13 ' HB3' ' A' ' 33' ' ' GLN . 36.9 mt -51.13 -43.05 61.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 109.339 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' ASP . . . . . 0.403 ' N ' ' HB2' ' A' ' 34' ' ' ALA . 1.3 t0 -59.07 -33.13 70.45 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.108 . . . . 0.0 109.287 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -85.64 -21.69 28.29 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.559 1.162 . . . . 0.0 109.297 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 0.4 ' O ' ' CB ' ' A' ' 29' ' ' SER . 3.7 mm-40 -86.22 0.32 54.01 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.534 1.146 . . . . 0.0 110.28 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' SER . . . . . 0.4 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 0.8 OUTLIER 77.95 -0.65 2.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 109.974 179.975 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . 0.467 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 0.7 OUTLIER -83.16 58.34 4.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.442 1.088 . . . . 0.0 110.293 179.972 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' TYR . . . . . . . . . . . . . 28.6 m-85 -54.62 -43.8 72.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 110.978 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' GLN . . . . . 0.467 ' HG2' HD22 ' A' ' 79' ' ' LEU . 0.0 OUTLIER -53.64 -19.88 4.56 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.119 . . . . 0.0 110.309 -179.969 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.864 ' HB3' HD13 ' A' ' 25' ' ' LEU . 1.6 mt-30 -102.35 -47.94 4.33 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 110.297 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . 0.605 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -54.67 -31.26 57.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 0.0 109.297 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . 0.635 ' HB2' HG21 ' A' ' 75' ' ' ILE . 3.1 tm? -67.13 -55.3 14.77 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.459 1.099 . . . . 0.0 109.268 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 36' ' ' VAL . . . . . 0.412 HG23 ' O ' ' A' ' 32' ' ' GLN . 31.2 t -53.02 -53.64 20.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 109.284 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 99.8 m -54.44 -52.88 60.42 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.571 1.169 . . . . 0.0 108.268 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 38' ' ' TYR . . . . . 0.824 ' O ' HD12 ' A' ' 42' ' ' ILE . 1.6 m-85 -50.9 -43.61 59.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 110.988 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 48.8 mm-40 -60.65 -49.38 77.76 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 110.298 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 40' ' ' GLU . . . . . 0.668 ' HB2' HG21 ' A' ' 18' ' ' VAL . 0.9 OUTLIER -53.24 -48.8 67.91 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.457 1.098 . . . . 0.0 110.332 -179.977 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . 0.584 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -60.84 -46.31 94.77 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.549 1.155 . . . . 0.0 110.958 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 42' ' ' ILE . . . . . 0.824 HD12 ' O ' ' A' ' 38' ' ' TYR . 5.6 mt -60.6 -55.78 22.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.545 0.791 . . . . 0.0 109.313 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 1.8 t70 -50.98 -43.98 60.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 109.327 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . 0.771 ' O ' HG23 ' A' ' 48' ' ' VAL . 28.4 mtm -64.85 -46.89 79.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.471 1.107 . . . . 0.0 110.986 179.946 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 1.071 HD11 HD11 ' A' ' 19' ' ' LEU . 5.7 mt -61.17 -49.21 78.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 0.0 109.278 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 46' ' ' LEU . . . . . 0.473 ' HA ' HD23 ' A' ' 46' ' ' LEU . 7.1 mt -40.33 -57.01 1.85 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.109 . . . . 0.0 109.277 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 3.6 mt-30 -58.39 -36.66 73.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 110.284 -179.945 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 48' ' ' VAL . . . . . 0.771 HG23 ' O ' ' A' ' 44' ' ' MET . 66.8 t -65.95 -51.1 64.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 0.0 109.275 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.491 ' HA ' HD13 ' A' ' 61' ' ' LEU . 1.1 tm? -58.5 -52.34 66.05 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.474 1.109 . . . . 0.0 109.338 179.964 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -39.63 -37.63 0.52 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 109.282 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -114.38 68.5 0.25 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.51 1.131 . . . . 0.0 111.026 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . 0.835 HG21 HD12 ' A' ' 61' ' ' LEU . 11.5 m -137.65 76.36 1.58 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.547 0.792 . . . . 0.0 110.353 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -47.33 -31.45 3.92 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 109.322 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 54' ' ' GLU . . . . . 0.443 ' CB ' ' HB2' ' A' ' 57' ' ' LYS . 12.4 mp0 -60.24 102.77 0.19 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 110.303 -179.964 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 55' ' ' SER . . . . . . . . . . . . . 67.5 p -59.09 -34.0 71.48 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.538 1.149 . . . . 0.0 110.025 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 11.9 m -70.34 -40.92 73.83 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.487 1.117 . . . . 0.0 110.046 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 57' ' ' LYS . . . . . 0.453 ' O ' ' N ' ' A' ' 60' ' ' VAL . 0.0 OUTLIER -60.96 -56.09 25.27 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 109.286 179.984 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . 0.47 ' HA ' ' CD2' ' A' ' 49' ' ' LEU . 6.2 mtp85 -41.37 -45.41 3.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.533 1.146 . . . . 0.0 110.254 -179.939 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -55.09 -47.8 74.44 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.47 1.106 . . . . 0.0 108.327 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . 0.453 ' N ' ' O ' ' A' ' 57' ' ' LYS . 73.0 t -70.02 -53.9 21.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.457 1.098 . . . . 0.0 109.311 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 61' ' ' LEU . . . . . 0.835 HD12 HG21 ' A' ' 52' ' ' THR . 25.3 mt -49.87 -65.64 0.53 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.118 . . . . 0.0 109.288 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 8.4 mtt180 -48.33 -31.01 5.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.111 . . . . 0.0 110.264 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 63' ' ' THR . . . . . 0.41 ' HB ' ' O ' ' A' ' 60' ' ' VAL . 1.0 OUTLIER -74.44 -30.7 62.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 0.0 110.405 -179.972 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . 0.58 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 0.8 OUTLIER -78.8 -54.67 5.84 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.117 . . . . 0.0 109.302 -179.989 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . 0.592 HG23 HG23 ' A' ' 42' ' ' ILE . 5.1 mt -48.67 -66.72 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.456 1.097 . . . . 0.0 109.291 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 57.0 p -47.82 -47.58 31.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 110.002 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -54.72 -37.37 61.33 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.497 1.123 . . . . 0.0 111.003 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 68' ' ' TYR . . . . . 0.813 ' O ' HD11 ' A' ' 42' ' ' ILE . 39.1 m-85 -85.9 -8.22 58.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.553 0.796 . . . . 0.0 110.985 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 11.8 mtp -88.46 -55.93 3.52 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.481 1.113 . . . . 0.0 111.055 -180.0 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 21.3 t0 -47.12 -52.29 15.76 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.274 179.951 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 17.2 tpt180 -57.94 -47.56 82.54 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.107 . . . . 0.0 110.282 -179.959 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 72' ' ' ALA . . . . . 0.533 ' O ' HD23 ' A' ' 35' ' ' LEU . . . -59.18 -56.67 19.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.541 1.151 . . . . 0.0 109.312 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 73' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -46.38 -63.04 1.1 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.547 1.155 . . . . 0.0 110.29 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 1.3 m-20 -39.86 -44.47 1.65 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 0.0 109.334 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.635 HG21 ' HB2' ' A' ' 35' ' ' LEU . 55.4 mt -67.85 -63.68 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 0.0 109.263 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . 0.587 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.2 OUTLIER -39.92 -51.41 2.48 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.45 1.094 . . . . 0.0 109.285 -179.96 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . 0.504 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -52.85 -46.15 67.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.124 . . . . 0.0 109.279 -179.985 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 78' ' ' TYR . . . . . 0.466 ' N ' ' O ' ' A' ' 75' ' ' ILE . 0.3 OUTLIER -69.01 -38.61 79.32 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.452 1.095 . . . . 0.0 111.0 -179.998 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 79' ' ' LEU . . . . . 0.596 HD11 ' CG2' ' A' ' 75' ' ' ILE . 56.0 mt -65.12 -12.08 47.04 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.446 1.091 . . . . 0.0 109.31 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -85.4 -36.32 20.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 109.32 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 14.6 mt-30 -78.99 -33.8 44.73 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 110.282 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . 0.579 ' OE1' HD23 ' A' ' 79' ' ' LEU . 12.0 pt-20 -66.28 -45.93 78.76 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.522 1.139 . . . . 0.0 110.269 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 83' ' ' LYS . . . . . 0.476 ' N ' ' CG ' ' A' ' 82' ' ' GLU . 17.9 mttt -48.11 -49.09 33.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.128 . . . . 0.0 109.3 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 20.2 mt-10 -56.09 -42.23 76.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.136 . . . . 0.0 110.287 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . 0.429 ' O ' ' N ' ' A' ' 87' ' ' LYS . 42.8 m-20 -68.67 -9.53 50.7 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.298 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . 0.403 ' O ' ' C ' ' A' ' 87' ' ' LYS . . . -37.15 -31.99 0.07 OUTLIER Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.475 1.109 . . . . 0.0 111.002 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 87' ' ' LYS . . . . . 0.429 ' N ' ' O ' ' A' ' 85' ' ' ASP . 0.0 OUTLIER 39.97 49.86 2.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.449 0.735 . . . . 0.0 109.311 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 4.3 t 73.55 151.47 0.12 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 0.0 109.996 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 163.88 155.42 8.25 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.491 1.119 . . . . 0.0 110.998 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 132.32 15.33 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.453 1.765 . . . . 0.0 110.99 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -99.03 160.5 14.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.986 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 52.38 90.01 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.531 1.144 . . . . 0.0 110.052 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.017 0 O-C-N 124.514 1.134 . . . . 0.0 110.958 -179.959 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.008 0 N-CA-C 110.989 -0.845 . . . . 0.0 110.989 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 19.0 m -126.57 -55.78 1.41 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 0.782 . . . . 0.0 110.02 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 33.7 t 53.83 94.42 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 110.002 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -113.16 -103.94 2.63 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.474 1.109 . . . . 0.0 111.041 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 33.4 t 62.95 151.58 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.545 0.791 . . . . 0.0 110.004 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 4.1 m -103.46 129.3 50.58 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 0.0 110.04 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 144.17 90.35 0.11 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.47 1.106 . . . . 0.0 111.017 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 57.5 mt-30 -52.33 108.79 0.32 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 0.769 . . . . 0.0 110.281 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 7.0 m-20 -150.95 48.51 0.85 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.55 1.156 . . . . 0.0 109.266 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -43.63 117.65 1.2 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.132 . . . . 0.0 109.983 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 30.9 m-20 -112.6 -84.5 0.58 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.495 1.122 . . . . 0.0 109.329 179.943 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . 0.543 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.7 OUTLIER -40.2 -33.4 0.23 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.406 1.066 . . . . 0.0 109.988 -179.97 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.435 ' O ' ' N ' ' A' ' 16' ' ' VAL . 4.4 m -43.86 -56.64 3.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.559 1.162 . . . . 0.0 110.407 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.629 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -41.64 -40.8 2.03 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.512 1.133 . . . . 0.0 109.28 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . 0.543 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -64.66 -48.4 74.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 109.32 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.435 ' N ' ' O ' ' A' ' 13' ' ' THR . 38.5 t -54.26 -39.75 44.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 109.309 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -74.16 -59.37 2.76 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.557 1.16 . . . . 0.0 109.304 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.64 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -49.65 -36.57 10.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.278 -179.998 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.986 HD11 HD11 ' A' ' 45' ' ' LEU . 39.2 mt -70.32 -43.81 69.55 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.129 . . . . 0.0 109.302 -179.961 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -58.61 -50.82 72.44 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 109.357 179.939 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 14.5 mmt180 -57.85 -52.09 66.93 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 1.158 . . . . 0.0 110.286 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.638 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -44.52 -59.54 2.4 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.424 1.077 . . . . 0.0 109.286 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 2.9 t -41.82 -53.66 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 109.295 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 74.9 mm-40 -52.11 -59.29 4.54 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.471 1.107 . . . . 0.0 110.306 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.636 HD13 ' HB3' ' A' ' 33' ' ' GLN . 45.7 mt -50.08 -40.87 46.8 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.453 1.096 . . . . 0.0 109.295 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' ASP . . . . . 0.557 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.6 OUTLIER -61.43 -37.85 85.01 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 109.333 179.986 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -77.96 -25.22 48.05 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.492 1.12 . . . . 0.0 109.287 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 0.41 ' O ' ' CB ' ' A' ' 29' ' ' SER . 2.7 mm-40 -84.79 0.89 49.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.132 . . . . 0.0 110.307 179.964 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' SER . . . . . 0.41 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 3.5 p 78.37 0.6 2.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.125 . . . . 0.0 109.953 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . 0.471 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 1.3 mtt85 -84.79 68.61 10.51 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.54 1.15 . . . . 0.0 110.248 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' TYR . . . . . 0.584 ' HB3' HG23 ' A' ' 75' ' ' ILE . 28.6 m-85 -65.73 -37.87 87.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 110.995 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -56.82 -20.53 23.13 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.12 . . . . 0.0 110.294 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.636 ' HB3' HD13 ' A' ' 25' ' ' LEU . 10.0 mt-30 -104.97 -36.35 7.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.485 1.116 . . . . 0.0 110.332 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . 0.605 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -69.27 -22.51 63.81 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 109.305 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . 0.642 HD11 ' HG3' ' A' ' 76' ' ' LYS . 2.6 tm? -67.06 -64.68 0.8 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 1.112 . . . . 0.0 109.304 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 36' ' ' VAL . . . . . 0.484 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 1.8 m -51.34 -49.65 30.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 0.0 109.275 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 37' ' ' CYS . . . . . 0.638 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 75.0 m -51.38 -58.13 7.07 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 108.309 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 38' ' ' TYR . . . . . 0.914 ' O ' HD12 ' A' ' 42' ' ' ILE . 2.5 m-85 -52.24 -39.74 60.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 0.0 110.981 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.472 ' HG3' HD13 ' A' ' 35' ' ' LEU . 5.2 mm-40 -69.16 -44.45 72.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.094 . . . . 0.0 110.278 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 40' ' ' GLU . . . . . 0.64 ' HB2' HG21 ' A' ' 18' ' ' VAL . 1.9 mt-10 -54.01 -44.24 70.73 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.127 . . . . 0.0 110.305 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . 0.559 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -68.28 -55.16 13.51 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.5 1.125 . . . . 0.0 111.028 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 42' ' ' ILE . . . . . 0.914 HD12 ' O ' ' A' ' 38' ' ' TYR . 5.9 mt -46.13 -57.0 1.01 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.532 0.783 . . . . 0.0 109.305 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -49.98 -47.31 52.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 109.323 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . 0.948 ' O ' HG23 ' A' ' 48' ' ' VAL . 30.9 mtm -62.91 -48.35 79.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.109 . . . . 0.0 110.963 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.986 HD11 HD11 ' A' ' 19' ' ' LEU . 15.2 mt -60.51 -53.45 57.43 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 0.0 109.236 -179.941 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 46' ' ' LEU . . . . . 0.472 ' HA ' HD23 ' A' ' 46' ' ' LEU . 6.1 mt -40.57 -56.65 2.04 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.517 1.135 . . . . 0.0 109.25 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 1.5 mt-30 -56.56 -35.33 68.04 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.501 1.126 . . . . 0.0 110.287 -179.956 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 48' ' ' VAL . . . . . 0.948 HG23 ' O ' ' A' ' 44' ' ' MET . 42.4 t -68.19 -50.6 56.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.148 . . . . 0.0 109.296 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.561 ' O ' HD22 ' A' ' 49' ' ' LEU . 1.0 OUTLIER -55.07 -50.76 68.33 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 0.0 109.303 -179.961 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . 0.402 ' C ' ' O ' ' A' ' 49' ' ' LEU . 0.1 OUTLIER -39.71 -52.12 2.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.272 179.934 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -96.44 54.23 1.5 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.535 1.147 . . . . 0.0 111.004 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . 0.594 HG21 HD12 ' A' ' 61' ' ' LEU . 48.1 m -137.66 91.41 2.59 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.528 0.781 . . . . 0.0 110.404 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 53' ' ' LYS . . . . . 0.442 ' O ' ' N ' ' A' ' 55' ' ' SER . 0.0 OUTLIER -65.12 -36.5 84.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 0.0 109.272 -179.971 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -42.47 96.31 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.553 1.158 . . . . 0.0 110.28 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 55' ' ' SER . . . . . 0.442 ' N ' ' O ' ' A' ' 53' ' ' LYS . 3.4 t -46.33 -43.58 16.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.126 . . . . 0.0 109.992 -180.0 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 20.2 p -64.15 -62.2 1.77 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.468 1.105 . . . . 0.0 110.019 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -45.08 -42.26 8.53 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.493 1.121 . . . . 0.0 109.329 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . 0.501 ' CD ' ' O ' ' A' ' 52' ' ' THR . 0.1 OUTLIER -57.12 -57.12 13.99 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 110.273 -179.997 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -47.1 -45.83 22.42 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.11 . . . . 0.0 108.27 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . 0.433 ' O ' ' HB ' ' A' ' 63' ' ' THR . 40.4 t -64.7 -64.97 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.109 . . . . 0.0 109.305 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 61' ' ' LEU . . . . . 0.594 HD12 HG21 ' A' ' 52' ' ' THR . 31.7 mt -41.54 -66.8 0.31 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.541 1.15 . . . . 0.0 109.293 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 2.7 mtt-85 -45.28 -33.67 2.53 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 110.291 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 63' ' ' THR . . . . . 0.433 ' HB ' ' O ' ' A' ' 60' ' ' VAL . 1.0 OUTLIER -78.54 -34.29 47.28 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 110.42 -179.996 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . 0.91 ' HD2' HD22 ' A' ' 45' ' ' LEU . 0.0 OUTLIER -75.11 -51.77 12.66 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.144 . . . . 0.0 109.318 179.972 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . 0.819 HG23 HG23 ' A' ' 42' ' ' ILE . 2.8 mt -52.33 -64.24 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.552 1.157 . . . . 0.0 109.277 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 59.8 p -51.82 -44.95 63.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.46 1.1 . . . . 0.0 110.059 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -55.97 -33.03 59.97 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.499 1.124 . . . . 0.0 111.004 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 68' ' ' TYR . . . . . 0.844 ' O ' HD11 ' A' ' 42' ' ' ILE . 27.8 m-85 -89.96 -6.09 56.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 0.779 . . . . 0.0 111.017 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 14.8 mtp -89.95 -44.66 9.74 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.558 1.162 . . . . 0.0 110.976 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 13.9 t0 -56.23 -43.18 78.35 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 109.247 -179.929 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . 0.492 ' CZ ' ' OD2' ' A' ' 26' ' ' ASP . 4.6 tpt180 -66.31 -44.13 84.29 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.468 1.105 . . . . 0.0 110.329 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 72' ' ' ALA . . . . . 0.425 ' O ' ' CD2' ' A' ' 35' ' ' LEU . . . -59.29 -49.93 75.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 0.0 109.316 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 73' ' ' GLU . . . . . 0.4 ' O ' ' C ' ' A' ' 74' ' ' ASN . 2.5 mt-10 -54.07 -65.83 0.5 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.525 1.141 . . . . 0.0 110.286 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . 0.4 ' C ' ' O ' ' A' ' 73' ' ' GLU . 0.3 OUTLIER -40.38 -42.34 1.56 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.111 . . . . 0.0 109.301 -179.997 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.602 HG21 ' HB2' ' A' ' 35' ' ' LEU . 48.4 mt -65.14 -61.82 1.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 109.286 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . 0.642 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.2 OUTLIER -47.7 -50.99 23.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.536 1.147 . . . . 0.0 109.295 -179.975 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . 0.485 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -54.91 -29.19 55.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.479 1.112 . . . . 0.0 109.332 179.994 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 78' ' ' TYR . . . . . 0.561 ' CE1' ' HG3' ' A' ' 82' ' ' GLU . 0.4 OUTLIER -89.76 -25.19 21.26 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.125 . . . . 0.0 110.979 179.992 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 79' ' ' LEU . . . . . 0.471 ' N ' ' O ' ' A' ' 75' ' ' ILE . 97.6 mt -78.97 -40.97 30.35 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.557 1.161 . . . . 0.0 109.284 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -59.42 -41.18 88.94 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.489 1.118 . . . . 0.0 109.297 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . 0.415 ' HG3' ' N ' ' A' ' 82' ' ' GLU . 19.7 pt20 -75.81 -42.09 50.93 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 110.308 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . 0.561 ' HG3' ' CE1' ' A' ' 78' ' ' TYR . 2.8 mm-40 -57.06 -31.11 64.87 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 110.292 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 83' ' ' LYS . . . . . . . . . . . . . 17.0 mttt -82.46 -16.7 47.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.279 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -103.91 19.69 19.54 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.504 1.127 . . . . 0.0 110.322 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 20.4 p-10 -80.97 3.03 24.32 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.322 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . 0.405 ' O ' ' C ' ' A' ' 87' ' ' LYS . . . -51.23 -28.85 20.45 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.506 1.129 . . . . 0.0 111.022 179.966 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 87' ' ' LYS . . . . . 0.405 ' C ' ' O ' ' A' ' 86' ' ' GLY . 6.5 mmmm 40.18 89.48 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.462 0.743 . . . . 0.0 109.301 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -44.16 126.31 4.98 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.976 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . -167.16 -144.63 4.19 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.463 1.102 . . . . 0.0 111.014 179.951 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 72.69 4.55 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.442 1.759 . . . . 0.0 110.975 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 69.4 m -114.74 154.48 28.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.122 . . . . 0.0 110.013 179.955 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 36.1 m 43.25 74.95 0.1 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.469 1.106 . . . . 0.0 109.983 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.992 0 O-C-N 124.516 1.135 . . . . 0.0 110.978 -179.988 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.978 0 N-CA-C 110.978 -0.849 . . . . 0.0 110.978 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -179.12 139.28 0.15 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 0.767 . . . . 0.0 109.981 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 52.4 p -85.32 151.37 24.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 110.054 179.95 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 81.38 -144.54 24.61 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.519 1.137 . . . . 0.0 110.975 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 30.2 t -163.32 95.77 0.85 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.472 0.748 . . . . 0.0 109.975 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 67.42 152.77 0.08 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.455 1.097 . . . . 0.0 109.987 179.957 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -62.24 -62.18 5.89 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.489 1.118 . . . . 0.0 110.959 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 57.7 mt-30 52.74 102.65 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 0.734 . . . . 0.0 110.331 -179.956 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 48.8 m-20 -165.74 50.22 0.09 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 0.0 109.273 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -114.51 -174.02 2.4 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.534 1.146 . . . . 0.0 110.013 179.972 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -78.4 -74.84 0.25 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 0.0 109.32 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . 0.555 ' O ' HG23 ' A' ' 16' ' ' VAL . 0.3 OUTLIER -52.61 -22.49 5.1 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.484 1.115 . . . . 0.0 110.004 -179.991 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.451 ' O ' ' N ' ' A' ' 16' ' ' VAL . 1.2 m -54.77 -61.78 2.09 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.481 1.113 . . . . 0.0 110.387 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.78 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -41.46 -38.3 1.24 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.117 . . . . 0.0 109.272 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . 0.534 ' HB2' ' CB ' ' A' ' 44' ' ' MET . . . -65.53 -49.38 69.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.458 1.099 . . . . 0.0 109.281 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.555 HG23 ' O ' ' A' ' 12' ' ' SER . 41.0 t -50.86 -38.63 17.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.508 1.13 . . . . 0.0 109.309 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -77.27 -58.71 3.12 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.528 1.143 . . . . 0.0 109.3 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.673 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -47.81 -39.09 7.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.549 1.156 . . . . 0.0 109.332 179.972 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 1.086 HD11 HD11 ' A' ' 45' ' ' LEU . 86.8 mt -68.33 -49.67 58.71 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.138 . . . . 0.0 109.289 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.96 -50.44 61.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.123 . . . . 0.0 109.298 -179.941 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 10.1 mmt85 -59.4 -55.07 39.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 110.276 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.564 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -40.33 -59.93 1.19 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.491 1.119 . . . . 0.0 109.335 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 53.9 t -41.44 -51.18 0.75 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.144 . . . . 0.0 109.286 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 0.444 ' O ' ' N ' ' A' ' 27' ' ' ALA . 36.3 mt-10 -54.33 -61.18 2.47 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 110.289 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.684 HD13 ' HB3' ' A' ' 33' ' ' GLN . 44.5 mt -49.34 -39.5 31.85 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.494 1.121 . . . . 0.0 109.306 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' ASP . . . . . 0.442 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.5 OUTLIER -63.69 -31.1 72.17 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.535 1.147 . . . . 0.0 109.285 -179.964 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.444 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -88.38 -20.31 25.46 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 109.289 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 0.421 ' O ' ' CB ' ' A' ' 29' ' ' SER . 3.3 mm-40 -86.81 0.83 54.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 110.283 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' SER . . . . . 0.421 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 1.4 p 79.52 0.62 2.23 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.122 . . . . 0.0 110.013 -179.966 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . 0.473 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 8.7 mtt-85 -86.74 57.02 4.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.561 1.163 . . . . 0.0 110.305 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' TYR . . . . . . . . . . . . . 41.1 m-85 -56.16 -31.51 63.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 111.036 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' GLN . . . . . 0.59 ' HG2' HD22 ' A' ' 79' ' ' LEU . 0.0 OUTLIER -64.98 -18.3 65.17 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.506 1.129 . . . . 0.0 110.289 -179.97 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.684 ' HB3' HD13 ' A' ' 25' ' ' LEU . 9.4 mt-30 -106.1 -33.4 7.88 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 110.339 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . 0.578 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -71.02 -20.49 62.39 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.437 1.085 . . . . 0.0 109.287 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . 0.732 HD11 ' HG3' ' A' ' 76' ' ' LYS . 3.2 tm? -70.99 -62.1 1.52 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 0.0 109.306 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 36' ' ' VAL . . . . . 0.479 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 1.5 m -51.37 -48.58 33.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.138 . . . . 0.0 109.29 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 37' ' ' CYS . . . . . 0.564 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 86.1 m -54.47 -54.31 42.67 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.56 1.162 . . . . 0.0 108.246 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 38' ' ' TYR . . . . . 0.9 ' O ' HD12 ' A' ' 42' ' ' ILE . 1.2 m-85 -53.83 -39.31 65.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.146 . . . . 0.0 111.011 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.433 ' HG3' HD13 ' A' ' 35' ' ' LEU . 12.2 mm-40 -70.72 -42.25 70.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.56 1.162 . . . . 0.0 110.303 -179.972 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 40' ' ' GLU . . . . . 0.673 ' HB2' HG21 ' A' ' 18' ' ' VAL . 0.9 OUTLIER -55.15 -41.55 71.95 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 110.266 179.989 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . 0.531 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -72.51 -51.83 11.54 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.506 1.129 . . . . 0.0 111.0 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 42' ' ' ILE . . . . . 0.9 HD12 ' O ' ' A' ' 38' ' ' TYR . 6.0 mt -48.4 -50.09 12.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.523 0.778 . . . . 0.0 109.289 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 2.9 t0 -57.03 -43.93 82.41 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.13 . . . . 0.0 109.285 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . 0.931 ' O ' HG23 ' A' ' 48' ' ' VAL . 24.8 mtm -63.72 -46.64 84.5 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.538 1.149 . . . . 0.0 110.978 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 1.086 HD11 HD11 ' A' ' 19' ' ' LEU . 5.7 mt -62.12 -50.24 72.7 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.464 1.103 . . . . 0.0 109.277 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 46' ' ' LEU . . . . . 0.459 ' HA ' HD23 ' A' ' 46' ' ' LEU . 6.7 mt -39.68 -58.55 1.3 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 0.0 109.282 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 4.1 mt-30 -57.56 -36.57 71.83 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.519 1.137 . . . . 0.0 110.244 -179.947 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 48' ' ' VAL . . . . . 0.931 HG23 ' O ' ' A' ' 44' ' ' MET . 46.9 t -65.42 -64.55 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.467 1.104 . . . . 0.0 109.305 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.593 HD23 ' HA ' ' A' ' 58' ' ' ARG . 1.1 tm? -45.88 -53.12 10.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 0.0 109.287 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -40.78 -48.06 2.97 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.512 1.132 . . . . 0.0 109.261 -179.966 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -98.57 45.95 1.57 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.493 1.121 . . . . 0.0 111.013 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . 0.714 HG21 HD12 ' A' ' 61' ' ' LEU . 53.4 m -130.95 104.79 7.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 0.781 . . . . 0.0 110.393 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 15.2 mttp -79.41 -33.67 42.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 109.32 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 54' ' ' GLU . . . . . 0.402 ' CB ' ' HB2' ' A' ' 57' ' ' LYS . 0.2 OUTLIER -47.38 100.31 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.474 1.109 . . . . 0.0 110.278 -179.997 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 55' ' ' SER . . . . . . . . . . . . . 91.8 p -47.04 -44.33 20.53 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.454 1.096 . . . . 0.0 110.027 179.94 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -63.08 -50.67 69.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.151 . . . . 0.0 110.018 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 57' ' ' LYS . . . . . 0.402 ' HB2' ' CB ' ' A' ' 54' ' ' GLU . 1.9 mttp -56.07 -43.36 77.91 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.467 1.104 . . . . 0.0 109.292 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . 0.593 ' HA ' HD23 ' A' ' 49' ' ' LEU . 0.1 OUTLIER -60.46 -47.38 86.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.527 1.142 . . . . 0.0 110.29 -179.999 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -54.53 -52.03 63.31 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 108.279 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . 0.415 ' O ' ' N ' ' A' ' 64' ' ' LYS . 84.6 t -63.85 -59.67 3.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.317 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 61' ' ' LEU . . . . . 0.714 HD12 HG21 ' A' ' 52' ' ' THR . 19.1 mt -45.38 -65.61 0.51 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 0.0 109.301 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 62' ' ' ARG . . . . . . . . . . . . . 51.5 mtt-85 -47.65 -31.04 4.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.518 1.136 . . . . 0.0 110.298 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 63' ' ' THR . . . . . 0.414 ' HB ' ' O ' ' A' ' 60' ' ' VAL . 1.0 OUTLIER -78.53 -31.33 47.5 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.552 1.157 . . . . 0.0 110.422 -179.989 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . 0.596 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 3.6 mtmm -77.94 -54.57 6.15 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.489 1.118 . . . . 0.0 109.311 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . 0.491 HG23 HG23 ' A' ' 42' ' ' ILE . 4.7 mt -45.82 -67.46 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 109.3 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 8.8 t -54.76 -43.72 72.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.453 1.096 . . . . 0.0 109.974 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -54.72 -24.84 34.18 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.496 1.122 . . . . 0.0 111.009 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 68' ' ' TYR . . . . . 0.641 ' O ' HD11 ' A' ' 42' ' ' ILE . 36.8 m-85 -99.68 -11.74 20.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.481 0.753 . . . . 0.0 111.027 179.954 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 12.6 mtp -83.93 -48.37 10.06 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.462 1.101 . . . . 0.0 110.998 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 39.1 t0 -51.94 -50.09 61.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 109.302 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 17.0 tpt180 -62.39 -48.37 80.04 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.514 1.134 . . . . 0.0 110.28 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 72' ' ' ALA . . . . . 0.452 ' O ' ' CD2' ' A' ' 35' ' ' LEU . . . -54.7 -49.87 69.66 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 0.0 109.273 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 73' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -55.94 -64.72 0.77 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.471 1.107 . . . . 0.0 110.266 -179.955 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 1.8 m-20 -40.7 -31.74 0.18 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.46 1.1 . . . . 0.0 109.312 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.551 HG21 ' HB2' ' A' ' 35' ' ' LEU . 62.4 mt -79.39 -60.09 2.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.136 . . . . 0.0 109.305 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . 0.732 ' HG3' HD11 ' A' ' 35' ' ' LEU . 1.2 mtmt -46.06 -47.71 17.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.297 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . 0.54 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -56.23 -35.34 67.25 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 109.318 -179.985 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 78' ' ' TYR . . . . . 0.551 ' CZ ' ' OE1' ' A' ' 82' ' ' GLU . 0.1 OUTLIER -81.14 -36.68 29.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.465 1.103 . . . . 0.0 110.994 -179.997 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 79' ' ' LEU . . . . . 0.638 HD23 ' OE1' ' A' ' 82' ' ' GLU . 55.8 mt -71.25 -21.86 62.05 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.517 1.136 . . . . 0.0 109.289 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 2.7 t0 -86.46 -18.2 32.3 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.529 1.143 . . . . 0.0 109.277 -179.958 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 2.0 pt20 -96.44 -31.36 12.86 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.472 1.107 . . . . 0.0 110.276 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . 0.638 ' OE1' HD23 ' A' ' 79' ' ' LEU . 15.4 pt-20 -67.68 -45.56 74.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 110.302 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 83' ' ' LYS . . . . . 0.422 ' N ' ' CG ' ' A' ' 82' ' ' GLU . 0.0 OUTLIER -45.45 -55.75 5.78 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.483 1.115 . . . . 0.0 109.286 -179.947 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 3.5 mt-10 -52.18 -47.37 65.55 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.542 1.151 . . . . 0.0 110.291 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . 0.421 ' OD2' ' HA ' ' A' ' 82' ' ' GLU . 0.0 OUTLIER -60.19 -15.66 26.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 109.262 -179.97 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . 0.436 ' O ' ' N ' ' A' ' 88' ' ' SER . . . -48.18 -24.34 3.39 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.475 1.109 . . . . 0.0 111.008 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 87' ' ' LYS . . . . . 0.42 ' C ' ' O ' ' A' ' 86' ' ' GLY . 7.3 mtmt 39.16 -98.5 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.516 0.774 . . . . 0.0 109.357 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . 0.436 ' N ' ' O ' ' A' ' 86' ' ' GLY . 3.9 m 50.1 -176.18 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 109.973 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . -76.81 159.0 49.17 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.477 1.111 . . . . 0.0 110.986 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 171.79 17.64 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.498 1.788 . . . . 0.0 110.998 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 29.8 m 54.39 96.15 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.462 1.101 . . . . 0.0 109.964 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 2.9 m 61.67 127.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.553 1.158 . . . . 0.0 110.033 179.968 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.02 0 O-C-N 124.472 1.108 . . . . 0.0 110.993 -179.999 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.075 0 N-CA-C 110.989 -0.844 . . . . 0.0 110.989 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 31.4 t 65.47 140.91 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.581 0.812 . . . . 0.0 110.008 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -93.13 -57.86 2.49 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.978 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -130.13 109.7 0.96 Allowed Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.496 1.123 . . . . 0.0 110.989 -179.953 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 5.2 t -176.53 145.63 0.57 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 0.764 . . . . 0.0 109.983 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 55.6 m -124.02 88.65 2.94 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.462 1.101 . . . . 0.0 109.975 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -166.95 99.83 0.16 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.49 1.119 . . . . 0.0 110.983 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -39.65 112.56 0.27 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.463 0.743 . . . . 0.0 110.321 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . 0.404 ' O ' ' O ' ' A' ' 10' ' ' SER . 0.2 OUTLIER -154.5 172.46 17.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.537 1.148 . . . . 0.0 109.273 179.999 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . 0.443 ' CB ' ' HB ' ' A' ' 13' ' ' THR . 0.6 OUTLIER 44.33 -168.31 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 109.979 179.983 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 3.3 m-20 -99.47 -80.53 0.47 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 109.283 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . 0.787 ' O ' HG23 ' A' ' 16' ' ' VAL . 0.0 OUTLIER -56.04 -17.83 7.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.132 . . . . 0.0 110.012 -179.995 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.443 ' HB ' ' CB ' ' A' ' 10' ' ' SER . 1.3 m -60.28 -59.1 5.94 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.459 1.099 . . . . 0.0 110.378 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.559 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -45.95 -34.46 3.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.478 1.111 . . . . 0.0 109.295 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . 0.433 ' HA ' HG12 ' A' ' 18' ' ' VAL . . . -70.07 -50.21 43.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.112 . . . . 0.0 109.332 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.787 HG23 ' O ' ' A' ' 12' ' ' SER . 38.9 t -50.09 -38.96 15.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.441 1.088 . . . . 0.0 109.298 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -75.12 -59.35 2.78 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.108 . . . . 0.0 109.309 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.602 HG11 ' N ' ' A' ' 41' ' ' GLY . 0.3 OUTLIER -49.38 -31.83 5.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.464 1.103 . . . . 0.0 109.276 179.995 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 1.069 HD11 HD11 ' A' ' 45' ' ' LEU . 76.1 mt -76.41 -43.33 40.81 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.117 . . . . 0.0 109.271 -179.935 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.57 -47.82 82.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.44 1.087 . . . . 0.0 109.339 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.02 -55.67 26.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 110.293 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.67 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -39.99 -57.54 1.61 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.535 1.147 . . . . 0.0 109.317 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 2.9 t -43.01 -53.82 0.85 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.475 1.109 . . . . 0.0 109.285 -179.963 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 0.449 ' O ' ' N ' ' A' ' 27' ' ' ALA . 80.5 mm-40 -51.55 -62.04 1.87 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.44 1.087 . . . . 0.0 110.324 179.946 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.629 HD13 ' HB3' ' A' ' 33' ' ' GLN . 49.1 mt -46.2 -45.37 16.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 109.32 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -57.0 -36.33 70.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 109.28 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.449 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -81.5 -21.07 38.91 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.534 1.146 . . . . 0.0 109.325 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 0.412 ' O ' ' CB ' ' A' ' 29' ' ' SER . 2.9 mm-40 -86.65 0.63 54.16 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.12 . . . . 0.0 110.291 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' SER . . . . . 0.412 ' CB ' ' O ' ' A' ' 28' ' ' GLU . 0.7 OUTLIER 78.66 1.17 2.55 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.49 1.119 . . . . 0.0 110.03 -179.962 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . 0.466 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 7.6 mtt-85 -86.4 55.95 3.78 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.518 1.136 . . . . 0.0 110.304 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' TYR . . . . . . . . . . . . . 50.2 m-85 -55.3 -30.04 59.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.122 . . . . 0.0 111.006 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' GLN . . . . . 0.531 ' HG2' HD22 ' A' ' 79' ' ' LEU . 0.0 OUTLIER -66.3 -18.55 65.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.117 . . . . 0.0 110.258 -179.91 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.629 ' HB3' HD13 ' A' ' 25' ' ' LEU . 16.4 mt-30 -106.02 -32.76 8.14 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 0.0 110.29 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . 0.603 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -71.91 -21.28 61.65 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.468 1.105 . . . . 0.0 109.335 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . 0.708 HD11 ' HG3' ' A' ' 76' ' ' LYS . 3.2 tm? -69.37 -62.19 1.48 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.135 . . . . 0.0 109.263 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 36' ' ' VAL . . . . . 0.484 ' CG2' ' N ' ' A' ' 37' ' ' CYS . 1.6 m -51.61 -49.08 35.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 0.0 109.29 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 37' ' ' CYS . . . . . 0.67 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 83.7 m -54.03 -57.57 10.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 108.279 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 38' ' ' TYR . . . . . 0.927 ' O ' HD12 ' A' ' 42' ' ' ILE . 1.8 m-85 -50.95 -39.55 55.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 0.0 110.997 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.504 ' HG3' HD13 ' A' ' 35' ' ' LEU . 3.1 mm-40 -71.95 -40.54 68.61 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 110.298 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 40' ' ' GLU . . . . . 0.578 ' HB2' HG21 ' A' ' 18' ' ' VAL . 1.0 OUTLIER -55.05 -44.86 75.12 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 110.296 179.983 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . 0.602 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -71.38 -43.84 53.2 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.522 1.139 . . . . 0.0 111.018 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 42' ' ' ILE . . . . . 0.927 HD12 ' O ' ' A' ' 38' ' ' TYR . 4.7 mt -55.02 -55.89 13.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.52 0.777 . . . . 0.0 109.336 179.955 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -53.89 -37.05 63.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.322 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . 0.769 ' O ' HG23 ' A' ' 48' ' ' VAL . 28.8 mtm -70.94 -44.72 65.53 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.469 1.106 . . . . 0.0 111.007 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 1.069 HD11 HD11 ' A' ' 19' ' ' LEU . 5.2 mt -65.23 -48.38 73.53 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.134 . . . . 0.0 109.291 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 46' ' ' LEU . . . . . 0.47 ' HA ' HD23 ' A' ' 46' ' ' LEU . 7.0 mt -39.41 -57.45 1.41 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.559 1.162 . . . . 0.0 109.275 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 3.0 mt-30 -57.79 -38.12 74.94 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.513 1.133 . . . . 0.0 110.289 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 48' ' ' VAL . . . . . 0.769 HG23 ' O ' ' A' ' 44' ' ' MET . 64.9 t -65.2 -51.79 60.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 0.0 109.262 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.657 HD11 ' NH1' ' A' ' 62' ' ' ARG . 1.3 tm? -56.54 -52.57 64.27 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 109.338 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 14.8 mmtt -45.39 -27.11 0.63 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.521 1.138 . . . . 0.0 109.27 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . 0.411 ' N ' ' C ' ' A' ' 49' ' ' LEU . . . -125.97 63.95 0.58 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.536 1.148 . . . . 0.0 110.963 -179.942 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . 0.634 HG21 HD12 ' A' ' 61' ' ' LEU . 14.2 m -115.46 -43.15 3.07 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.498 0.763 . . . . 0.0 110.378 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 53' ' ' LYS . . . . . 0.415 ' O ' ' N ' ' A' ' 55' ' ' SER . 0.7 OUTLIER 70.51 -60.5 0.49 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.539 1.149 . . . . 0.0 109.297 -179.966 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 54' ' ' GLU . . . . . 0.424 ' CB ' ' HB2' ' A' ' 57' ' ' LYS . 0.2 OUTLIER -42.46 97.54 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.536 1.148 . . . . 0.0 110.287 -179.973 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 55' ' ' SER . . . . . 0.415 ' N ' ' O ' ' A' ' 53' ' ' LYS . 58.2 p -42.28 -39.97 2.29 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 0.0 110.032 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 56' ' ' SER . . . . . 0.431 ' O ' ' N ' ' A' ' 59' ' ' CYS . 10.6 m -70.45 -64.18 0.95 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.454 1.096 . . . . 0.0 110.005 179.957 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 57' ' ' LYS . . . . . 0.424 ' HB2' ' CB ' ' A' ' 54' ' ' GLU . 5.3 mttt -39.42 -51.51 2.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 109.326 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . 0.438 ' HG2' ' CD2' ' A' ' 49' ' ' LEU . 0.7 OUTLIER -50.48 -47.03 57.23 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.516 1.135 . . . . 0.0 110.301 -179.972 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.431 ' N ' ' O ' ' A' ' 56' ' ' SER . 0.5 OUTLIER -54.28 -42.53 70.1 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 108.302 179.976 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . 0.401 ' O ' ' HB ' ' A' ' 63' ' ' THR . 97.4 t -71.71 -53.71 19.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 109.268 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 61' ' ' LEU . . . . . 0.634 HD12 HG21 ' A' ' 52' ' ' THR . 14.5 mt -52.11 -62.81 1.4 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.293 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 62' ' ' ARG . . . . . 0.657 ' NH1' HD11 ' A' ' 49' ' ' LEU . 2.7 mtt85 -48.63 -29.78 4.71 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.119 . . . . 0.0 110.321 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 63' ' ' THR . . . . . 0.401 ' HB ' ' O ' ' A' ' 60' ' ' VAL . 0.9 OUTLIER -76.26 -30.42 57.83 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.492 1.12 . . . . 0.0 110.378 179.996 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . 0.589 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 0.7 OUTLIER -78.9 -56.22 4.56 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.137 . . . . 0.0 109.299 -179.992 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.6 mt -46.96 -66.23 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.47 1.106 . . . . 0.0 109.33 -179.968 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 94.7 p -52.45 -47.52 66.39 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.127 . . . . 0.0 109.946 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -55.06 -27.4 45.42 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.472 1.108 . . . . 0.0 110.993 -179.963 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 68' ' ' TYR . . . . . 0.707 ' O ' HD11 ' A' ' 42' ' ' ILE . 29.2 m-85 -94.68 -11.41 29.26 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.503 0.766 . . . . 0.0 110.999 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 21.5 mtp -85.63 -53.82 4.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 111.021 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 9.5 t70 -44.84 -47.4 11.05 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.559 1.162 . . . . 0.0 109.3 -180.0 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 10.9 tpt180 -64.3 -48.8 74.26 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 110.288 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 72' ' ' ALA . . . . . 0.462 ' O ' ' CD2' ' A' ' 35' ' ' LEU . . . -55.63 -45.18 77.59 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.311 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 73' ' ' GLU . . . . . 0.416 ' O ' ' N ' ' A' ' 75' ' ' ILE . 1.9 mt-10 -59.23 -68.42 0.28 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 0.0 110.279 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -40.35 -30.22 0.1 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.419 1.074 . . . . 0.0 109.327 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.544 HG21 ' HB2' ' A' ' 35' ' ' LEU . 62.3 mt -78.0 -61.24 1.77 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.445 1.091 . . . . 0.0 109.281 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . 0.708 ' HG3' HD11 ' A' ' 35' ' ' LEU . 2.4 mtmt -48.64 -44.48 37.48 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 109.272 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . 0.55 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -60.23 -27.48 67.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.412 1.07 . . . . 0.0 109.332 -179.985 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 78' ' ' TYR . . . . . 0.562 ' CD1' ' O ' ' A' ' 78' ' ' TYR . 0.1 OUTLIER -90.19 -30.69 17.43 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 0.0 110.967 -179.981 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 79' ' ' LEU . . . . . 0.713 HD23 ' OE1' ' A' ' 82' ' ' GLU . 48.6 mt -78.11 -24.26 47.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 -179.957 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -86.12 -26.56 25.17 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 109.266 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 5.5 pt20 -87.0 -36.26 18.33 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.5 1.125 . . . . 0.0 110.269 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . 0.713 ' OE1' HD23 ' A' ' 79' ' ' LEU . 11.5 pt-20 -62.02 -42.96 99.73 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.548 1.155 . . . . 0.0 110.312 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 83' ' ' LYS . . . . . 0.415 ' N ' ' HG3' ' A' ' 82' ' ' GLU . 0.7 OUTLIER -62.82 -22.11 66.4 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 109.287 -179.995 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . 0.402 ' C ' ' N ' ' A' ' 86' ' ' GLY . 0.2 OUTLIER -88.42 16.02 7.03 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.109 . . . . 0.0 110.24 -179.959 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 20.8 t70 -48.46 -24.35 1.24 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 109.282 -179.948 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . 0.402 ' N ' ' C ' ' A' ' 84' ' ' GLU . . . 99.43 26.03 8.97 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.47 1.106 . . . . 0.0 111.023 179.959 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 87' ' ' LYS . . . . . . . . . . . . . 16.4 mttp -103.83 -71.65 0.73 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.525 0.78 . . . . 0.0 109.318 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 47.6 p -142.51 147.32 35.81 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.506 1.129 . . . . 0.0 110.0 179.978 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 167.47 -170.9 41.9 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.478 1.111 . . . . 0.0 110.987 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 176.57 9.74 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.496 1.787 . . . . 0.0 111.038 179.951 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 1.7 t 59.07 170.62 0.07 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.542 1.151 . . . . 0.0 110.023 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -157.16 84.5 0.93 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 109.957 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.037 0 O-C-N 124.488 1.117 . . . . 0.0 110.948 -179.963 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.025 0 N-CA-C 110.976 -0.849 . . . . 0.0 110.976 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 16.4 p -59.49 -58.8 7.04 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.551 0.795 . . . . 0.0 110.016 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 48.29 90.83 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 110.02 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 44.98 -120.07 3.61 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.511 1.132 . . . . 0.0 111.002 179.991 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 14.5 t 63.95 80.47 0.23 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.489 0.758 . . . . 0.0 109.976 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 41.44 83.84 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 109.969 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -107.36 -56.96 0.6 Allowed Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.529 1.143 . . . . 0.0 111.011 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -39.2 113.7 0.34 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.451 0.736 . . . . 0.0 110.275 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 60.2 m-20 -166.07 59.95 0.1 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 109.293 179.951 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 78.1 p -39.26 152.07 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.52 1.137 . . . . 0.0 109.972 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER 71.16 -68.01 0.23 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.502 1.126 . . . . 0.0 109.29 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . 0.56 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.5 OUTLIER -49.98 -24.25 2.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.486 1.116 . . . . 0.0 110.001 -179.984 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.403 ' O ' ' N ' ' A' ' 16' ' ' VAL . 2.4 m -52.33 -56.44 14.88 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.493 1.121 . . . . 0.0 110.353 -179.951 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.587 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -44.28 -34.85 2.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 0.0 109.294 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . 0.56 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -70.19 -47.26 62.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.431 1.082 . . . . 0.0 109.247 -179.952 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.403 ' N ' ' O ' ' A' ' 13' ' ' THR . 35.9 t -54.76 -40.03 50.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 109.313 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.67 -60.89 1.99 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.121 . . . . 0.0 109.309 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.673 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -50.31 -36.36 13.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 109.328 179.978 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 1.041 HD11 HD11 ' A' ' 45' ' ' LEU . 36.2 mt -69.87 -40.42 75.75 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.138 . . . . 0.0 109.29 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -61.98 -50.99 69.89 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 109.297 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 14.2 mmt180 -57.88 -48.76 78.88 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.11 . . . . 0.0 110.34 179.947 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.487 ' HB2' ' HB2' ' A' ' 37' ' ' CYS . . . -45.97 -61.46 1.73 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.512 1.133 . . . . 0.0 109.257 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . 0.411 ' C ' ' O ' ' A' ' 22' ' ' ALA . 3.1 t -39.11 -57.87 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.324 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 81.3 mm-40 -47.6 -59.63 3.13 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.442 1.089 . . . . 0.0 110.286 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.878 HD13 ' HB3' ' A' ' 33' ' ' GLN . 37.6 mt -49.98 -42.09 48.18 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.136 . . . . 0.0 109.245 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' ASP . . . . . 0.518 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.8 OUTLIER -59.98 -32.94 71.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 109.319 -179.968 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -85.06 -22.35 29.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.539 1.15 . . . . 0.0 109.31 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 3.4 mm-40 -85.42 0.13 53.17 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.558 1.161 . . . . 0.0 110.312 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER 76.82 3.44 3.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.104 . . . . 0.0 109.988 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . 0.472 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 4.4 mtt180 -86.54 58.09 4.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 110.311 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 31' ' ' TYR . . . . . 0.451 ' HB3' HG23 ' A' ' 75' ' ' ILE . 27.4 m-85 -53.19 -45.11 68.43 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.499 1.125 . . . . 0.0 110.988 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 32' ' ' GLN . . . . . 0.443 ' O ' HG23 ' A' ' 36' ' ' VAL . 0.0 OUTLIER -52.85 -20.21 3.11 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 1.103 . . . . 0.0 110.266 -179.975 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.878 ' HB3' HD13 ' A' ' 25' ' ' LEU . 1.3 mt-30 -102.19 -48.39 4.22 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 110.324 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . 0.602 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -55.36 -34.25 64.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 109.292 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . 0.629 HD11 ' HG3' ' A' ' 76' ' ' LYS . 3.1 tm? -63.44 -58.04 8.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 0.0 109.302 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 36' ' ' VAL . . . . . 0.443 HG23 ' O ' ' A' ' 32' ' ' GLN . 27.4 t -48.9 -55.27 3.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.108 . . . . 0.0 109.311 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 37' ' ' CYS . . . . . 0.487 ' HB2' ' HB2' ' A' ' 22' ' ' ALA . 77.2 m -53.39 -58.86 5.63 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.512 1.133 . . . . 0.0 108.309 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 38' ' ' TYR . . . . . 0.793 ' O ' HD12 ' A' ' 42' ' ' ILE . 3.7 m-85 -45.53 -43.48 11.89 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.12 . . . . 0.0 111.051 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 32.3 mm-40 -60.8 -50.08 74.9 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 110.279 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 40' ' ' GLU . . . . . 0.673 ' HB2' HG21 ' A' ' 18' ' ' VAL . 0.8 OUTLIER -52.72 -48.03 66.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 110.297 179.977 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . 0.557 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -61.43 -48.92 82.29 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.529 1.143 . . . . 0.0 111.01 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 42' ' ' ILE . . . . . 0.793 HD12 ' O ' ' A' ' 38' ' ' TYR . 5.3 mt -55.66 -55.52 17.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.546 0.792 . . . . 0.0 109.319 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -50.61 -46.14 57.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 109.296 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . 0.771 ' O ' HG23 ' A' ' 48' ' ' VAL . 33.9 mtm -62.8 -49.79 73.54 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 1.124 . . . . 0.0 111.006 -179.955 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 1.041 HD11 HD11 ' A' ' 19' ' ' LEU . 6.4 mt -57.72 -53.38 58.79 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.463 1.102 . . . . 0.0 109.303 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 46' ' ' LEU . . . . . 0.476 ' HA ' HD23 ' A' ' 46' ' ' LEU . 6.6 mt -39.07 -55.46 1.59 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 109.318 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 4.9 mt-30 -60.7 -40.42 92.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.445 1.091 . . . . 0.0 110.276 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 48' ' ' VAL . . . . . 0.771 HG23 ' O ' ' A' ' 44' ' ' MET . 96.5 t -58.75 -53.66 44.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.422 1.077 . . . . 0.0 109.325 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.59 HD21 ' HG3' ' A' ' 62' ' ' ARG . 15.2 tp -53.44 -50.07 66.03 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.502 1.126 . . . . 0.0 109.303 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 1.1 mmtt -43.67 -36.22 2.1 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.523 1.14 . . . . 0.0 109.322 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -107.16 41.26 2.24 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.528 1.142 . . . . 0.0 110.98 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . 0.694 HG21 HD12 ' A' ' 61' ' ' LEU . 53.0 m -129.57 95.63 4.05 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 0.775 . . . . 0.0 110.428 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 4.9 mttt -73.75 -35.33 65.01 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.533 1.146 . . . . 0.0 109.31 -179.972 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 54' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -40.65 109.5 0.12 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.543 1.152 . . . . 0.0 110.252 180.0 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 55' ' ' SER . . . . . . . . . . . . . 88.8 p -55.3 -35.44 65.12 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 110.034 179.934 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 56' ' ' SER . . . . . 0.414 ' O ' ' N ' ' A' ' 59' ' ' CYS . 15.4 m -71.88 -62.15 1.53 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.48 1.112 . . . . 0.0 110.025 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 57' ' ' LYS . . . . . 0.405 ' C ' ' O ' ' A' ' 56' ' ' SER . 16.2 mttt -40.34 -60.1 1.16 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.47 1.106 . . . . 0.0 109.315 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . 0.512 ' HA ' HD13 ' A' ' 49' ' ' LEU . 0.0 OUTLIER -41.52 -41.79 2.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 0.0 110.34 179.996 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.414 ' N ' ' O ' ' A' ' 56' ' ' SER . 0.5 OUTLIER -60.9 -53.8 52.9 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.539 1.15 . . . . 0.0 108.317 179.989 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . 0.445 HG12 ' HE3' ' A' ' 64' ' ' LYS . 94.7 t -60.61 -51.73 69.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 109.308 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 61' ' ' LEU . . . . . 0.694 HD12 HG21 ' A' ' 52' ' ' THR . 14.1 mt -52.28 -64.72 0.72 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 109.309 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 62' ' ' ARG . . . . . 0.59 ' HG3' HD21 ' A' ' 49' ' ' LEU . 5.9 mtt180 -46.24 -33.57 3.78 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.429 1.081 . . . . 0.0 110.308 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -77.35 -33.07 55.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.139 . . . . 0.0 110.414 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . 0.523 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 1.5 mtmt -76.26 -59.03 2.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.112 . . . . 0.0 109.307 179.963 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.8 mt -44.52 -66.01 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.123 . . . . 0.0 109.272 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 5.5 t -49.96 -47.81 52.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.122 . . . . 0.0 109.997 180.0 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -52.79 -34.26 44.38 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.546 1.154 . . . . 0.0 110.973 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 68' ' ' TYR . . . . . 0.613 ' CE2' HD13 ' A' ' 19' ' ' LEU . 49.8 m-85 -88.99 -14.05 37.44 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.522 0.777 . . . . 0.0 111.005 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 14.0 mtp -83.74 -47.89 10.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.11 . . . . 0.0 110.967 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 16.1 t70 -57.41 -47.29 82.12 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 109.324 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 6.8 tpt180 -62.11 -47.77 83.15 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.128 . . . . 0.0 110.273 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 72' ' ' ALA . . . . . 0.485 ' HB1' HD22 ' A' ' 35' ' ' LEU . . . -60.48 -51.95 67.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.445 1.091 . . . . 0.0 109.286 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 73' ' ' GLU . . . . . . . . . . . . . 6.2 mt-10 -49.27 -66.64 0.36 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 0.0 110.308 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -40.37 -41.18 1.33 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.539 1.15 . . . . 0.0 109.347 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.611 HG21 ' HB2' ' A' ' 35' ' ' LEU . 31.3 mt -67.95 -58.57 5.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 109.316 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . 0.629 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.0 OUTLIER -48.54 -52.07 24.49 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.493 1.12 . . . . 0.0 109.312 -179.976 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . 0.479 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -53.76 -29.98 42.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 0.0 109.278 179.993 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 78' ' ' TYR . . . . . 0.565 ' CE1' ' HG3' ' A' ' 82' ' ' GLU . 0.4 OUTLIER -88.77 -23.81 22.8 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.472 1.107 . . . . 0.0 111.032 -179.994 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 79' ' ' LEU . . . . . 0.452 ' N ' ' O ' ' A' ' 75' ' ' ILE . 91.4 mt -79.5 -38.65 33.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 109.313 179.939 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 67.1 m-20 -61.85 -41.19 97.53 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 109.294 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . 0.408 ' HG3' ' N ' ' A' ' 82' ' ' GLU . 13.7 pt20 -74.81 -43.9 52.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.545 1.153 . . . . 0.0 110.33 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . 0.565 ' HG3' ' CE1' ' A' ' 78' ' ' TYR . 4.5 mm-40 -56.29 -27.14 54.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 110.3 179.996 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 83' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.96 -41.35 67.82 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 109.307 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 1.1 mt-10 -63.51 -17.38 62.71 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.483 1.114 . . . . 0.0 110.303 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -85.47 9.83 14.65 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.106 . . . . 0.0 109.241 -179.947 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . 0.559 ' O ' ' C ' ' A' ' 87' ' ' LYS . . . -72.24 1.12 35.98 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.514 1.134 . . . . 0.0 111.003 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 87' ' ' LYS . . . . . 0.559 ' C ' ' O ' ' A' ' 86' ' ' GLY . 4.2 mttp -27.61 -67.84 0.06 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 0.745 . . . . 0.0 109.296 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 86.5 p -70.35 87.07 0.61 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.447 1.092 . . . . 0.0 109.995 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 116.98 119.98 3.1 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.478 1.111 . . . . 0.0 110.993 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.93 135.7 19.56 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.517 1.798 . . . . 0.0 111.022 179.952 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -106.82 -57.66 2.03 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 110.028 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -160.82 -59.58 0.06 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.468 1.105 . . . . 0.0 110.009 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.019 0 O-C-N 124.494 1.121 . . . . 0.0 111.002 -180.0 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.046 0 N-CA-C 111.012 -0.835 . . . . 0.0 111.012 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 11.0 p -129.16 168.88 15.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 0.765 . . . . 0.0 109.991 179.97 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -157.15 171.95 19.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.466 1.103 . . . . 0.0 110.036 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 172.73 -57.87 0.16 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.545 1.153 . . . . 0.0 111.002 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 43.7 p -78.5 164.0 25.09 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.464 0.744 . . . . 0.0 110.02 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 47.8 m -103.49 178.8 4.45 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.548 1.155 . . . . 0.0 109.982 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -138.72 -93.94 0.29 Allowed Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.512 1.132 . . . . 0.0 111.017 -179.973 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.404 ' O ' ' CG ' ' A' ' 8' ' ' GLN . 2.1 pt20 -40.45 99.54 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.554 0.797 . . . . 0.0 110.307 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER 172.89 -36.25 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 109.36 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -126.2 100.46 6.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 0.0 110.033 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 15.4 t0 -104.22 -59.42 1.73 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.436 1.085 . . . . 0.0 109.284 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . 0.551 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.7 OUTLIER -60.03 -33.31 71.85 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.123 . . . . 0.0 110.05 179.976 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 3.4 m -43.48 -54.66 4.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 110.386 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.654 ' HB3' ' SD ' ' A' ' 44' ' ' MET . . . -46.13 -35.67 5.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.47 1.107 . . . . 0.0 109.254 -179.962 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . 0.551 ' HB3' ' O ' ' A' ' 12' ' ' SER . . . -70.63 -45.43 65.21 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.111 . . . . 0.0 109.286 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 26.6 t -56.38 -40.53 67.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.576 1.173 . . . . 0.0 109.305 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.91 -60.26 2.33 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.133 . . . . 0.0 109.276 -179.933 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.549 HG21 ' HB2' ' A' ' 40' ' ' GLU . 0.3 OUTLIER -50.15 -45.62 23.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.534 1.146 . . . . 0.0 109.299 179.998 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 1.062 HD11 HD11 ' A' ' 45' ' ' LEU . 46.0 mt -60.06 -50.14 74.91 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 0.0 109.306 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -53.49 -57.43 10.7 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.502 1.126 . . . . 0.0 109.278 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 14.9 mmt180 -50.9 -46.31 60.53 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 110.307 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.576 ' HB2' ' CB ' ' A' ' 37' ' ' CYS . . . -50.56 -58.08 6.65 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 109.292 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 2.8 t -43.44 -52.16 1.18 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.465 1.103 . . . . 0.0 109.263 -179.961 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . 0.406 ' O ' ' N ' ' A' ' 27' ' ' ALA . 21.9 mm-40 -53.53 -60.25 3.54 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.533 1.146 . . . . 0.0 110.337 179.967 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.675 HD13 ' HB3' ' A' ' 33' ' ' GLN . 36.1 mt -47.96 -43.39 29.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 109.272 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' ASP . . . . . 0.793 ' OD1' HD11 ' A' ' 75' ' ' ILE . 0.5 OUTLIER -58.96 -36.41 74.79 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.507 1.129 . . . . 0.0 109.268 -179.979 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.406 ' N ' ' O ' ' A' ' 24' ' ' GLU . . . -78.55 -26.46 45.66 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 109.286 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 7.5 mm-40 -84.61 2.38 41.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.517 1.135 . . . . 0.0 110.326 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 2.5 p 75.41 4.87 4.11 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 0.0 110.006 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . 0.479 ' HD3' ' CD2' ' A' ' 25' ' ' LEU . 68.6 mtt180 -86.97 61.42 6.79 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.523 1.139 . . . . 0.0 110.291 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 31' ' ' TYR . . . . . 0.482 ' HB3' HG23 ' A' ' 75' ' ' ILE . 26.3 m-85 -59.84 -38.14 81.21 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.545 1.153 . . . . 0.0 110.956 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 32' ' ' GLN . . . . . 0.517 ' HG2' HD22 ' A' ' 79' ' ' LEU . 0.3 OUTLIER -56.02 -20.54 17.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 110.294 -179.965 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.675 ' HB3' HD13 ' A' ' 25' ' ' LEU . 6.8 mt-30 -106.01 -39.82 5.87 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.496 1.122 . . . . 0.0 110.3 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . 0.613 ' O ' ' CD2' ' A' ' 38' ' ' TYR . . . -65.16 -22.09 66.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.14 . . . . 0.0 109.281 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . 0.596 ' HB2' HG21 ' A' ' 75' ' ' ILE . 2.9 tm? -69.02 -65.24 0.73 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 36' ' ' VAL . . . . . 0.449 ' O ' ' CG ' ' A' ' 40' ' ' GLU . 1.9 m -51.24 -46.86 33.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.459 1.1 . . . . 0.0 109.315 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 37' ' ' CYS . . . . . 0.576 ' CB ' ' HB2' ' A' ' 22' ' ' ALA . 80.0 m -54.53 -55.04 33.23 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.509 1.131 . . . . 0.0 108.322 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 38' ' ' TYR . . . . . 0.936 ' O ' HD12 ' A' ' 42' ' ' ILE . 1.9 m-85 -54.6 -37.2 65.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.126 . . . . 0.0 111.036 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.49 ' HG3' HD13 ' A' ' 35' ' ' LEU . 3.9 mm-40 -74.81 -37.98 62.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 110.294 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 40' ' ' GLU . . . . . 0.549 ' HB2' HG21 ' A' ' 18' ' ' VAL . 1.2 mm-40 -57.05 -41.59 78.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.413 1.071 . . . . 0.0 110.269 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . 0.457 ' N ' HG11 ' A' ' 18' ' ' VAL . . . -72.7 -52.36 9.92 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.465 1.103 . . . . 0.0 111.02 179.959 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 42' ' ' ILE . . . . . 0.936 HD12 ' O ' ' A' ' 38' ' ' TYR . 4.8 mt -45.94 -50.91 3.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.489 0.758 . . . . 0.0 109.286 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 43' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -55.18 -45.97 75.8 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.536 1.147 . . . . 0.0 109.283 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . 0.87 ' O ' HG23 ' A' ' 48' ' ' VAL . 30.4 mtm -63.34 -50.34 70.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.132 . . . . 0.0 111.016 -179.966 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 1.062 HD11 HD11 ' A' ' 19' ' ' LEU . 6.8 mt -57.91 -50.4 73.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.315 179.948 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 46' ' ' LEU . . . . . 0.44 ' HA ' HD23 ' A' ' 46' ' ' LEU . 6.8 mt -39.68 -59.53 1.13 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.462 1.101 . . . . 0.0 109.304 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 4.7 mt-30 -56.77 -36.05 69.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 110.265 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 48' ' ' VAL . . . . . 0.87 HG23 ' O ' ' A' ' 44' ' ' MET . 43.1 t -67.47 -65.34 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 109.292 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.885 HD11 ' HG3' ' A' ' 62' ' ' ARG . 0.0 OUTLIER -43.95 -54.39 5.41 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.474 1.109 . . . . 0.0 109.318 179.976 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -39.79 -46.79 1.99 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.504 1.127 . . . . 0.0 109.31 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -114.33 56.52 0.49 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.516 1.135 . . . . 0.0 110.993 -179.965 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . 0.636 HG21 HD12 ' A' ' 61' ' ' LEU . 1.1 m -99.95 -37.84 8.85 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.46 0.741 . . . . 0.0 110.408 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 53' ' ' LYS . . . . . 0.453 ' O ' ' N ' ' A' ' 55' ' ' SER . 0.0 OUTLIER 68.68 -66.75 0.23 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 109.316 -179.961 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 54' ' ' GLU . . . . . 0.443 ' N ' ' O ' ' A' ' 52' ' ' THR . 0.0 OUTLIER -40.02 96.25 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 110.254 -179.964 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 55' ' ' SER . . . . . 0.453 ' N ' ' O ' ' A' ' 53' ' ' LYS . 92.5 p -41.95 -41.95 2.64 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.994 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 5.1 m -63.03 -59.92 4.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.137 . . . . 0.0 110.051 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 18.4 mttp -46.27 -58.58 3.56 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.523 1.139 . . . . 0.0 109.303 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . 0.477 ' HG2' ' CD2' ' A' ' 49' ' ' LEU . 2.3 mtp85 -39.78 -45.61 1.79 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.518 1.136 . . . . 0.0 110.33 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -59.22 -58.43 8.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 108.308 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 59.8 t -54.51 -48.89 69.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.453 1.096 . . . . 0.0 109.272 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 61' ' ' LEU . . . . . 0.636 HD12 HG21 ' A' ' 52' ' ' THR . 30.2 mt -54.93 -61.21 2.46 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.551 1.157 . . . . 0.0 109.295 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 62' ' ' ARG . . . . . 0.885 ' HG3' HD11 ' A' ' 49' ' ' LEU . 0.4 OUTLIER -48.08 -29.2 3.36 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 110.333 -179.996 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 63' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -80.85 -30.16 35.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.132 . . . . 0.0 110.4 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . 0.589 ' O ' ' CD2' ' A' ' 68' ' ' TYR . 3.1 mtmt -80.32 -56.63 4.07 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 0.0 109.316 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 5.7 mt -48.06 -64.54 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.507 1.129 . . . . 0.0 109.32 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 11.4 t -53.72 -49.9 67.1 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 109.986 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -52.88 -27.72 29.87 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.512 1.132 . . . . 0.0 111.019 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 68' ' ' TYR . . . . . 0.747 ' CE2' HD13 ' A' ' 19' ' ' LEU . 22.0 m-85 -93.61 -15.13 25.68 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.497 0.763 . . . . 0.0 111.001 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 16.8 mtp -80.5 -41.18 24.76 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.51 1.131 . . . . 0.0 110.991 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 70' ' ' ASP . . . . . . . . . . . . . 47.2 t0 -60.11 -46.89 88.09 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.447 1.092 . . . . 0.0 109.314 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 10.9 tpt180 -61.32 -46.7 89.17 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 110.274 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -58.4 -55.45 34.89 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 1.119 . . . . 0.0 109.316 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 73' ' ' GLU . . . . . 0.41 ' O ' ' C ' ' A' ' 74' ' ' ASN . 1.0 OUTLIER -47.71 -67.68 0.25 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 0.0 110.314 179.984 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . 0.41 ' C ' ' O ' ' A' ' 73' ' ' GLU . 0.3 OUTLIER -39.53 -46.24 1.7 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.48 1.113 . . . . 0.0 109.292 179.999 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.793 HD11 ' OD1' ' A' ' 26' ' ' ASP . 41.7 mt -62.83 -60.94 1.95 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.509 1.131 . . . . 0.0 109.29 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . 0.582 ' HG3' HD11 ' A' ' 35' ' ' LEU . 0.1 OUTLIER -47.62 -51.59 20.82 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 109.297 -179.999 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . 0.5 ' N ' ' CE ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -55.16 -30.89 60.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.463 1.102 . . . . 0.0 109.319 179.987 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 78' ' ' TYR . . . . . 0.56 ' CE1' ' HG3' ' A' ' 82' ' ' GLU . 0.6 OUTLIER -86.84 -24.09 25.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 111.012 179.981 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 79' ' ' LEU . . . . . 0.554 HD12 ' HG ' ' A' ' 35' ' ' LEU . 90.2 mt -77.3 -41.41 40.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 109.332 179.959 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -58.59 -43.19 89.43 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.497 1.123 . . . . 0.0 109.323 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . 0.4 ' HG3' ' N ' ' A' ' 82' ' ' GLU . 13.8 pt20 -73.46 -42.91 61.34 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.512 1.133 . . . . 0.0 110.297 179.955 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . 0.56 ' HG3' ' CE1' ' A' ' 78' ' ' TYR . 3.3 mm-40 -55.62 -31.05 61.95 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 0.0 110.321 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 83' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -67.28 -50.25 61.09 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 109.268 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . 0.46 ' O ' ' CD ' ' A' ' 87' ' ' LYS . 1.6 mt-10 -70.5 -17.15 62.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 110.325 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 40.5 m-20 -78.77 2.97 17.99 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.468 1.105 . . . . 0.0 109.318 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . 0.571 ' O ' ' C ' ' A' ' 87' ' ' LYS . . . -87.53 25.75 7.94 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.509 1.13 . . . . 0.0 110.945 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 87' ' ' LYS . . . . . 0.571 ' C ' ' O ' ' A' ' 86' ' ' GLY . 10.3 mmmm -25.72 -76.35 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 0.784 . . . . 0.0 109.288 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 74.21 -67.77 0.24 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.487 1.117 . . . . 0.0 110.015 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . -58.39 156.69 20.65 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.506 1.129 . . . . 0.0 110.967 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 66.34 6.02 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.466 1.772 . . . . 0.0 111.042 179.97 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -68.34 115.66 8.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 109.988 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 92' ' ' SER . . . . . . . . . . . . . 27.5 m -45.48 141.32 2.75 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.111 . . . . 0.0 109.992 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.986 0 O-C-N 124.466 1.104 . . . . 0.0 110.987 -179.977 . . . . . . . . 0 0 . 1 stop_ save_