data_2ekk_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 2ekk _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 ' 10' ' ' GLN . . . . . . . . . . . . . 65.6 mt-30 . . . . . 0 N--CA 1.454 -0.264 0 N-CA-C 110.259 -0.274 . . . . 0.0 110.259 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -38.95 -71.97 0.07 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.543 1.152 . . . . 0.0 110.312 -179.947 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . 0.462 ' CB ' HD11 ' A' ' 30' ' ' LEU . 1.2 mp0 -52.88 -51.07 62.44 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 110.319 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.7 tp -47.07 -67.75 0.25 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.125 . . . . 0.0 109.297 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -53.73 -47.74 70.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 1.115 . . . . 0.0 110.27 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 1.6 mm-40 -45.43 -55.92 5.58 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.46 1.1 . . . . 0.0 110.281 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.464 ' HB3' ' CD1' ' A' ' 43' ' ' LEU . 16.7 mt -67.91 -57.08 6.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 109.329 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' MET . . . . . 0.424 ' CE ' ' HB2' ' A' ' 23' ' ' ARG . 1.9 mmm -42.38 -31.71 0.44 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 111.0 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -66.8 -47.34 72.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 109.296 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' MET . . . . . 0.44 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.6 OUTLIER -48.54 -26.41 2.18 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 110.981 -179.982 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 114.51 67.52 0.45 Allowed Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.515 1.134 . . . . 0.0 110.999 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . 0.565 ' CZ ' ' HB3' ' A' ' 43' ' ' LEU . 9.2 m-85 -134.57 -174.14 3.49 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.554 0.796 . . . . 0.0 110.952 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 17.4 p -108.63 130.87 55.32 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.472 1.108 . . . . 0.0 110.424 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . 0.424 ' HB2' ' CE ' ' A' ' 17' ' ' MET . 40.6 ttt180 -49.46 -36.72 23.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 110.353 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -51.79 -64.86 0.68 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.499 1.124 . . . . 0.0 110.305 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' HIS . . . . . 0.785 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 1.8 t-80 -63.39 -46.71 85.2 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.439 1.087 . . . . 0.0 109.615 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -44.56 -60.29 2.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.115 . . . . 0.0 109.321 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -51.29 -63.63 1.07 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.124 . . . . 0.0 110.973 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 2.8 tp10 -48.43 -45.2 36.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 110.264 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.623 ' CB ' ' CD1' ' A' ' 42' ' ' TYR . . . -47.54 -67.39 0.28 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 109.285 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.462 HD11 ' CB ' ' A' ' 12' ' ' GLN . 3.3 mt -48.86 -60.44 2.75 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.489 1.118 . . . . 0.0 109.3 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 1.9 mt -42.75 -56.46 3.18 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.455 1.097 . . . . 0.0 109.281 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.3 m-80 -57.54 -56.07 26.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.221 -179.936 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 74.3 p -70.89 -160.21 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 0.0 110.391 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 3.1 m -143.33 -48.66 0.31 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.521 1.138 . . . . 0.0 110.045 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 69.5 p -97.57 170.87 8.73 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.506 1.129 . . . . 0.0 110.449 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 2.8 ttt -63.65 -57.19 10.82 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.444 1.09 . . . . 0.0 110.981 -179.958 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -42.22 -62.12 1.02 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.443 1.089 . . . . 0.0 110.306 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 68.8 mt-30 -41.13 -48.68 3.43 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.482 1.114 . . . . 0.0 110.316 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -48.51 -56.83 7.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.476 1.11 . . . . 0.0 109.287 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.4 m -42.27 -57.91 2.37 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 0.0 110.417 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 6.8 tt0 -47.56 -61.92 1.69 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 0.0 110.289 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 42' ' ' TYR . . . . . 0.785 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 40.5 t80 -40.48 -46.81 2.53 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.512 1.133 . . . . 0.0 111.034 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . 0.565 ' HB3' ' CZ ' ' A' ' 21' ' ' PHE . 11.0 mt -72.81 -43.19 63.03 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.247 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 41.0 mt . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.463 1.102 . . . . 0.0 109.268 -179.965 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 76.6 mt-30 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.317 -0.253 . . . . 0.0 110.317 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . 0.412 ' NE2' ' HG3' ' A' ' 15' ' ' GLN . 0.0 OUTLIER -38.97 -71.49 0.08 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.125 . . . . 0.0 110.303 -179.961 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . 0.468 ' HB2' ' CD1' ' A' ' 30' ' ' LEU . 0.9 OUTLIER -50.94 -50.76 57.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.473 1.108 . . . . 0.0 110.296 179.977 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.417 ' N ' HD13 ' A' ' 30' ' ' LEU . 3.3 tp -47.41 -67.83 0.24 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.52 1.137 . . . . 0.0 109.299 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -52.81 -48.12 67.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.105 . . . . 0.0 110.297 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . 0.412 ' HG3' ' NE2' ' A' ' 11' ' ' GLN . 2.3 mm-40 -47.33 -57.87 4.77 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.512 1.132 . . . . 0.0 110.233 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.44 ' O ' ' N ' ' A' ' 19' ' ' MET . 24.0 mt -64.99 -55.28 19.96 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.57 1.169 . . . . 0.0 109.344 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 1.9 mmm -42.11 -33.62 0.61 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.547 1.154 . . . . 0.0 111.05 179.935 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -63.76 -47.01 82.73 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.546 1.154 . . . . 0.0 109.315 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' MET . . . . . 0.44 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.9 OUTLIER -50.07 -29.43 8.87 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 110.945 -179.971 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 116.06 67.36 0.41 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.565 1.165 . . . . 0.0 111.01 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . 0.558 ' CZ ' ' HB3' ' A' ' 43' ' ' LEU . 11.1 m-85 -134.7 177.44 7.78 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.475 0.75 . . . . 0.0 111.004 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 13.3 p -97.92 131.26 44.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 110.41 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 17.0 ttt180 -49.09 -38.22 23.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 0.0 110.295 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 10.5 mt-10 -53.23 -62.67 1.51 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 0.0 110.281 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' HIS . . . . . 0.767 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 3.2 t-80 -59.04 -55.91 29.03 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.516 1.135 . . . . 0.0 109.574 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -42.11 -49.56 4.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 0.0 109.272 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 6.8 mmm -57.42 -62.83 1.5 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 111.049 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.6 tp10 -53.16 -40.88 64.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.107 . . . . 0.0 110.281 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.626 ' CB ' ' CD1' ' A' ' 42' ' ' TYR . . . -52.3 -70.26 0.09 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 109.285 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.468 ' CD1' ' HB2' ' A' ' 12' ' ' GLN . 4.1 mt -41.52 -65.34 0.45 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 109.271 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 1.5 mt -42.45 -57.22 2.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 109.295 -179.948 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.1 m-80 -51.06 -58.1 6.95 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.483 1.115 . . . . 0.0 109.283 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 23.8 p -73.85 -167.02 0.43 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.483 1.114 . . . . 0.0 110.399 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -134.66 -45.88 0.74 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 110.018 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 41.0 p -99.67 169.79 9.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 110.438 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 2.6 ttt -64.53 -60.11 3.53 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 111.021 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -38.91 -54.94 1.6 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.549 1.156 . . . . 0.0 110.329 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 74.4 mt-30 -49.82 -52.44 32.33 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.538 1.149 . . . . 0.0 110.298 179.946 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -42.11 -49.34 4.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.42 1.075 . . . . 0.0 109.296 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.7 m -49.22 -63.63 1.04 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.133 . . . . 0.0 110.375 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -38.86 -62.89 0.57 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 0.0 110.289 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 42' ' ' TYR . . . . . 0.767 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 45.1 t80 -38.3 -58.84 0.95 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.531 1.145 . . . . 0.0 110.957 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . 0.558 ' HB3' ' CZ ' ' A' ' 21' ' ' PHE . 4.2 mt -62.26 -45.95 90.98 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.456 1.098 . . . . 0.0 109.266 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 87.7 mt . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.128 . . . . 0.0 109.335 -179.957 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' GLN . . . . . 0.402 ' O ' ' C ' ' A' ' 11' ' ' GLN . 59.7 mt-30 . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 110.274 -0.269 . . . . 0.0 110.274 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . 0.402 ' C ' ' O ' ' A' ' 10' ' ' GLN . 0.0 OUTLIER -38.86 -72.04 0.07 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.123 . . . . 0.0 110.291 -179.983 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . 0.455 ' CB ' HD22 ' A' ' 30' ' ' LEU . 1.3 mp0 -53.1 -53.1 55.37 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.549 1.155 . . . . 0.0 110.296 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.401 ' N ' HD11 ' A' ' 30' ' ' LEU . 2.1 tp -45.12 -66.57 0.38 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 109.355 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -55.63 -51.44 67.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 110.295 179.943 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -43.78 -58.07 2.91 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.537 1.148 . . . . 0.0 110.29 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.43 ' CD1' HD11 ' A' ' 43' ' ' LEU . 28.0 mt -62.08 -54.31 43.11 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.141 . . . . 0.0 109.308 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 2.6 mmm -43.55 -30.61 0.61 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 0.0 110.973 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 10.8 t0 -67.36 -52.05 44.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 109.313 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER -44.68 -35.86 2.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.112 . . . . 0.0 111.011 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 121.3 65.16 0.24 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.455 1.097 . . . . 0.0 110.993 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . 0.56 ' CZ ' ' HB3' ' A' ' 43' ' ' LEU . 8.3 m-85 -132.71 172.37 12.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 0.759 . . . . 0.0 111.001 179.95 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 35.2 p -90.88 130.27 36.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 110.404 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 60.9 ttt85 -47.62 -52.15 18.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.453 1.096 . . . . 0.0 110.284 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -40.64 -63.13 0.68 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.485 1.115 . . . . 0.0 110.294 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' HIS . . . . . 0.793 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 2.1 t-80 -60.79 -43.44 98.1 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 109.598 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -51.68 -50.79 59.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 0.0 109.308 -179.971 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -60.79 -57.1 14.1 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.541 1.151 . . . . 0.0 110.964 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . 0.4 ' HG3' ' ND2' ' A' ' 32' ' ' ASN . 9.1 tp10 -54.74 -42.01 71.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 110.311 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.564 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -48.29 -70.37 0.09 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.114 . . . . 0.0 109.28 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.455 HD22 ' CB ' ' A' ' 12' ' ' GLN . 2.2 mt -47.84 -61.32 2.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.464 1.102 . . . . 0.0 109.296 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 3.2 mt -40.79 -60.73 1.09 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.576 1.173 . . . . 0.0 109.315 180.0 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 32' ' ' ASN . . . . . 0.4 ' ND2' ' HG3' ' A' ' 28' ' ' GLU . 1.3 m-80 -54.49 -53.79 49.68 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 109.343 179.957 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 68.9 p -75.12 -160.37 0.11 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 110.382 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 1.9 t -144.45 -46.38 0.25 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.507 1.13 . . . . 0.0 109.981 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 74.5 p -99.18 174.16 6.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 110.38 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 2.5 ttt -69.86 -57.08 5.49 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.512 1.132 . . . . 0.0 110.979 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -40.18 -48.55 2.56 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.475 1.109 . . . . 0.0 110.268 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 62.6 mt-30 -58.18 -51.3 70.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.535 1.147 . . . . 0.0 110.306 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -42.58 -48.2 5.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.515 1.134 . . . . 0.0 109.29 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.7 m -52.15 -64.22 0.89 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 110.381 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 3.0 tt0 -39.82 -62.6 0.69 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.45 1.094 . . . . 0.0 110.25 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 42' ' ' TYR . . . . . 0.793 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 34.5 t80 -37.86 -52.67 1.32 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.099 . . . . 0.0 111.007 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . 0.56 ' HB3' ' CZ ' ' A' ' 21' ' ' PHE . 6.4 mt -71.2 -58.16 3.81 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.119 . . . . 0.0 109.327 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 10.1 mt . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.132 . . . . 0.0 109.285 179.972 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 39.3 mt-30 . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.377 -0.231 . . . . 0.0 110.377 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -38.9 -71.86 0.07 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 110.321 179.942 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . 0.461 ' CB ' HD21 ' A' ' 30' ' ' LEU . 1.1 mp0 -53.97 -51.76 62.85 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 110.318 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.421 ' N ' HD12 ' A' ' 30' ' ' LEU . 3.0 tp -45.49 -65.4 0.54 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 0.0 109.312 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -55.81 -52.37 64.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 110.308 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 1.9 mm-40 -40.76 -57.58 1.88 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 110.31 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.425 ' O ' ' N ' ' A' ' 19' ' ' MET . 17.8 mt -62.69 -55.72 24.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.313 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 2.8 mmm -40.76 -32.95 0.25 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.463 1.102 . . . . 0.0 110.978 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -64.7 -50.67 66.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 109.267 -179.944 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' MET . . . . . 0.425 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.4 OUTLIER -46.74 -29.19 1.79 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.538 1.149 . . . . 0.0 110.964 -179.951 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 115.37 69.61 0.46 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.508 1.13 . . . . 0.0 110.978 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . 0.568 ' CE2' ' HB3' ' A' ' 43' ' ' LEU . 6.5 m-85 -140.04 169.68 17.26 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.518 0.775 . . . . 0.0 110.992 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 71.0 p -93.54 130.03 39.55 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.509 1.131 . . . . 0.0 110.404 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 35.2 ttt-85 -50.48 -36.51 34.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 110.292 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 13.5 mt-10 -45.88 -64.29 0.78 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 0.0 110.269 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' HIS . . . . . 0.801 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 1.9 t-80 -66.28 -51.18 60.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.449 1.093 . . . . 0.0 109.597 -179.947 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -40.92 -50.39 3.25 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 109.331 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' MET . . . . . 0.409 ' CE ' HD12 ' A' ' 31' ' ' LEU . 6.5 mmm -56.74 -66.44 0.44 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.509 1.131 . . . . 0.0 111.026 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . 0.404 ' HG3' ' ND2' ' A' ' 32' ' ' ASN . 9.8 tp10 -50.65 -39.26 50.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 0.0 110.262 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.642 ' CB ' ' CD1' ' A' ' 42' ' ' TYR . . . -50.79 -70.97 0.07 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 109.297 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.461 HD21 ' CB ' ' A' ' 12' ' ' GLN . 3.5 mt -44.12 -62.39 1.16 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.489 1.118 . . . . 0.0 109.297 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.409 HD12 ' CE ' ' A' ' 27' ' ' MET . 1.3 mt -40.44 -56.71 1.97 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.303 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 32' ' ' ASN . . . . . 0.404 ' ND2' ' HG3' ' A' ' 28' ' ' GLU . 1.5 m-80 -55.86 -56.37 21.41 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.529 1.143 . . . . 0.0 109.344 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 61.1 p -70.8 -163.33 0.08 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.479 1.112 . . . . 0.0 110.419 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 3.2 t -141.17 -48.66 0.41 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.512 1.133 . . . . 0.0 110.029 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 38.2 p -91.93 -176.36 4.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.107 . . . . 0.0 110.427 179.94 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 4.0 ttt -79.43 -54.53 5.83 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 111.042 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 2.1 mm-40 -46.38 -59.79 2.73 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.462 1.101 . . . . 0.0 110.276 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 10.8 mt-30 -39.94 -54.96 2.11 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.123 . . . . 0.0 110.306 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -41.97 -53.82 3.72 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 109.324 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.2 m -41.44 -57.91 2.05 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.466 1.104 . . . . 0.0 110.419 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -49.58 -61.49 2.08 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 110.346 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 42' ' ' TYR . . . . . 0.801 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 26.0 t80 -37.87 -40.7 0.47 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 111.052 179.957 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . 0.568 ' HB3' ' CE2' ' A' ' 21' ' ' PHE . 29.7 mt -79.98 -51.78 8.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.542 1.151 . . . . 0.0 109.271 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 11.3 mt . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.55 1.157 . . . . 0.0 109.311 179.996 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 11.4 pt20 . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 110.344 -0.243 . . . . 0.0 110.344 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . 0.415 ' NE2' ' HG3' ' A' ' 15' ' ' GLN . 0.0 OUTLIER -38.88 -71.91 0.07 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 0.0 110.291 179.978 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.2 mp0 -51.81 -53.78 36.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.145 . . . . 0.0 110.337 -180.0 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -41.93 -65.66 0.43 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 179.949 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -56.79 -49.53 75.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 110.335 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . 0.415 ' HG3' ' NE2' ' A' ' 11' ' ' GLN . 2.2 mm-40 -47.82 -49.52 28.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.105 . . . . 0.0 110.279 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.516 ' CD1' ' CD1' ' A' ' 43' ' ' LEU . 28.9 mt -72.46 -54.67 8.63 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.5 1.125 . . . . 0.0 109.351 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 2.8 mmm -44.97 -30.87 1.1 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 110.986 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 6.7 t70 -64.98 -48.98 72.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.447 1.092 . . . . 0.0 109.332 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -49.42 -29.03 5.83 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.541 1.15 . . . . 0.0 111.004 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 120.06 73.08 0.36 Allowed Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.537 1.148 . . . . 0.0 110.95 179.949 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . 0.563 ' CZ ' ' HB3' ' A' ' 43' ' ' LEU . 13.5 m-85 -139.48 -171.91 3.24 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.568 0.805 . . . . 0.0 110.948 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 67.6 p -118.33 133.19 56.09 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.444 1.09 . . . . 0.0 110.399 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 50.6 ttt180 -45.85 -46.06 15.43 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.557 1.16 . . . . 0.0 110.297 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -43.51 -61.83 1.26 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.108 . . . . 0.0 110.34 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' HIS . . . . . 0.778 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 3.3 t-80 -64.53 -55.76 18.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 109.542 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -40.39 -53.39 2.61 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.476 1.11 . . . . 0.0 109.302 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -55.41 -60.81 2.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.433 1.083 . . . . 0.0 110.999 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 6.4 tp10 -52.76 -43.51 65.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.117 . . . . 0.0 110.286 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.672 ' CB ' ' CD1' ' A' ' 42' ' ' TYR . . . -49.53 -69.62 0.11 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.493 1.121 . . . . 0.0 109.332 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 2.1 mt -44.38 -59.31 2.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 0.0 109.261 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 1.7 mt -46.84 -59.35 3.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 109.301 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.5 m-80 -52.32 -58.08 7.79 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.504 1.128 . . . . 0.0 109.312 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 27.4 p -70.96 -147.97 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 110.385 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 1.3 t -157.56 -44.75 0.07 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.532 1.145 . . . . 0.0 110.01 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 22.5 p -102.16 172.22 7.03 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.106 . . . . 0.0 110.397 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 4.8 ttt -66.07 -58.33 5.72 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.538 1.149 . . . . 0.0 111.01 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -40.32 -54.51 2.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 0.0 110.264 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 74.0 mt-30 -53.54 -50.68 64.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.541 1.15 . . . . 0.0 110.29 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -45.7 -50.55 13.54 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.531 1.144 . . . . 0.0 109.287 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.4 m -50.25 -58.03 6.52 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.1 . . . . 0.0 110.439 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 3.3 tt0 -46.53 -61.6 1.74 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.542 1.151 . . . . 0.0 110.262 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 42' ' ' TYR . . . . . 0.778 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 53.0 t80 -39.59 -58.03 1.37 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 111.029 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . 0.563 ' HB3' ' CZ ' ' A' ' 21' ' ' PHE . 3.5 mt -62.08 -55.52 28.21 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.481 1.113 . . . . 0.0 109.305 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 12.3 mt . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 109.3 179.994 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 20.4 mt-30 . . . . . 0 N--CA 1.454 -0.264 0 N-CA-C 110.295 -0.261 . . . . 0.0 110.295 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -39.93 -72.1 0.07 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.449 1.093 . . . . 0.0 110.241 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . 0.455 ' CB ' HD21 ' A' ' 30' ' ' LEU . 0.8 OUTLIER -50.96 -50.35 58.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 110.267 -179.944 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.9 tp -45.17 -55.78 5.42 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.51 1.131 . . . . 0.0 109.283 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -60.96 -47.59 85.75 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.543 1.152 . . . . 0.0 110.316 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 2.4 mm-40 -47.02 -52.3 15.17 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.47 1.106 . . . . 0.0 110.249 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.452 ' CD1' HD11 ' A' ' 43' ' ' LEU . 16.8 mt -70.85 -59.68 2.67 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.495 1.122 . . . . 0.0 109.34 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 3.2 mmm -40.19 -34.11 0.29 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 111.001 179.953 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -65.81 -49.84 66.82 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.532 1.145 . . . . 0.0 109.29 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' MET . . . . . 0.451 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.5 OUTLIER -46.14 -28.22 1.17 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.529 1.143 . . . . 0.0 110.954 -179.965 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 113.96 65.26 0.44 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.473 1.108 . . . . 0.0 110.988 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . 0.559 ' CZ ' ' HB3' ' A' ' 43' ' ' LEU . 7.0 m-85 -132.66 175.12 9.6 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.465 0.744 . . . . 0.0 110.989 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 62.7 p -96.79 129.65 44.18 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 110.452 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 78.3 ttt180 -43.2 -52.3 5.66 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.451 1.094 . . . . 0.0 110.304 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 4.8 tt0 -39.07 -68.78 0.15 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 110.281 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' HIS . . . . . 0.793 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 3.4 t-80 -55.05 -54.01 48.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.099 . . . . 0.0 109.562 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -41.8 -60.34 1.4 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.512 1.132 . . . . 0.0 109.356 -180.0 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -52.48 -63.12 1.25 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.493 1.121 . . . . 0.0 111.009 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . 0.414 ' HG3' ' ND2' ' A' ' 32' ' ' ASN . 9.7 tp10 -47.64 -43.84 26.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 0.0 110.321 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -46.97 -72.59 0.05 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 109.315 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.455 HD21 ' CB ' ' A' ' 12' ' ' GLN . 1.8 mt -45.21 -57.08 4.2 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.554 1.159 . . . . 0.0 109.283 179.962 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 5.2 mt -46.87 -42.28 17.16 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.472 1.107 . . . . 0.0 109.262 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 32' ' ' ASN . . . . . 0.414 ' ND2' ' HG3' ' A' ' 28' ' ' GLU . 1.0 OUTLIER -69.13 -48.28 62.82 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.529 1.143 . . . . 0.0 109.322 179.975 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 17.9 p -94.25 -144.0 0.24 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 0.0 110.41 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 40.2 m -160.28 -44.25 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.451 1.095 . . . . 0.0 110.038 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 69.8 p -90.86 161.51 15.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 110.395 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 3.3 ttt -63.8 -51.86 62.86 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.484 1.115 . . . . 0.0 110.981 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -49.33 -51.34 34.99 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.535 1.147 . . . . 0.0 110.273 -179.957 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 87.9 mt-30 -58.61 -42.72 88.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.105 . . . . 0.0 110.322 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -57.2 -48.31 79.09 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 109.292 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.5 m -50.27 -58.46 5.58 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.458 1.099 . . . . 0.0 110.407 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -42.67 -61.79 1.15 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.484 1.115 . . . . 0.0 110.282 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 42' ' ' TYR . . . . . 0.793 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 46.8 t80 -38.46 -60.27 0.82 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.142 . . . . 0.0 111.018 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . 0.559 ' HB3' ' CZ ' ' A' ' 21' ' ' PHE . 7.0 mt -59.11 -46.33 88.6 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.12 . . . . 0.0 109.353 179.935 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 66.3 mt . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 0.0 109.296 179.999 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 49.9 mt-30 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.313 -0.254 . . . . 0.0 110.313 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . 0.419 ' HB3' ' NE2' ' A' ' 12' ' ' GLN . 0.0 OUTLIER -39.43 -72.01 0.07 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.123 . . . . 0.0 110.324 179.983 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . 0.461 ' CB ' HD21 ' A' ' 30' ' ' LEU . 1.0 OUTLIER -49.09 -51.76 29.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 110.307 179.97 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 3.7 tp -47.15 -60.3 2.57 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.523 1.139 . . . . 0.0 109.314 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 2.5 mm-40 -60.67 -46.34 90.73 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 110.279 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . 0.418 ' HG3' ' NE2' ' A' ' 11' ' ' GLN . 67.7 mm-40 -51.44 -50.74 59.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 0.0 110.312 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 8.7 mt -69.79 -52.44 25.17 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.266 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 4.1 mmm -45.0 -32.99 1.85 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.559 1.162 . . . . 0.0 110.987 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 1.7 t70 -66.92 -51.68 52.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 109.299 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -44.88 -33.06 1.82 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.547 1.154 . . . . 0.0 110.995 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 119.45 65.04 0.28 Allowed Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.508 1.13 . . . . 0.0 111.047 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . 0.562 ' CZ ' ' HB3' ' A' ' 43' ' ' LEU . 7.9 m-85 -135.95 172.27 13.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.408 0.71 . . . . 0.0 111.03 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 7.4 p -94.97 138.61 32.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.548 1.155 . . . . 0.0 110.412 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 26.0 ttt180 -55.39 -38.93 69.54 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.518 1.136 . . . . 0.0 110.345 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -50.47 -65.37 0.57 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.531 1.145 . . . . 0.0 110.284 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' HIS . . . . . 0.789 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 3.2 t-80 -60.47 -50.3 74.13 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.474 1.109 . . . . 0.0 109.607 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -44.88 -55.3 5.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 109.242 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -54.56 -60.13 3.77 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.454 1.096 . . . . 0.0 110.973 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.0 tp10 -51.89 -40.21 60.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 110.316 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.55 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -52.71 -71.36 0.07 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.548 1.155 . . . . 0.0 109.311 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.461 HD21 ' CB ' ' A' ' 12' ' ' GLN . 2.6 mt -44.22 -61.84 1.36 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 109.296 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 2.1 mt -43.01 -60.07 1.77 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 109.316 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.3 m-80 -50.48 -58.01 6.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.468 1.105 . . . . 0.0 109.338 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 22.5 p -74.55 -141.74 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.471 1.107 . . . . 0.0 110.347 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -160.92 -44.48 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 109.968 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 33.2 p -97.28 175.41 6.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 110.366 -179.955 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 5.0 ttt -75.31 -55.64 5.5 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 111.009 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 -42.21 -53.11 4.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.512 1.133 . . . . 0.0 110.339 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 19.1 mt-30 -56.02 -55.7 29.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.555 1.16 . . . . 0.0 110.258 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -40.86 -47.69 2.98 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.557 1.161 . . . . 0.0 109.338 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.4 m -49.53 -56.73 8.83 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 110.361 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 5.1 tp10 -46.73 -61.61 1.76 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 110.289 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 42' ' ' TYR . . . . . 0.789 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 44.1 t80 -38.18 -55.05 1.34 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.46 1.1 . . . . 0.0 110.988 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . 0.562 ' HB3' ' CZ ' ' A' ' 21' ' ' PHE . 6.4 mt -64.35 -61.04 2.48 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.117 . . . . 0.0 109.284 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 7.8 mt . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.485 1.116 . . . . 0.0 109.302 179.984 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 66.3 mt-30 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.324 -0.25 . . . . 0.0 110.324 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . 0.42 ' NE2' ' HG3' ' A' ' 15' ' ' GLN . 0.0 OUTLIER -38.82 -72.02 0.07 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 110.336 179.991 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . 0.459 ' CB ' HD22 ' A' ' 30' ' ' LEU . 1.0 OUTLIER -52.34 -50.75 61.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.12 . . . . 0.0 110.308 179.978 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -46.81 -61.79 1.69 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.543 1.152 . . . . 0.0 109.339 179.949 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -58.94 -47.14 86.13 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 0.0 110.268 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . 0.42 ' HG3' ' NE2' ' A' ' 11' ' ' GLN . 65.9 mm-40 -48.83 -59.0 3.93 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.468 1.105 . . . . 0.0 110.343 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 42.6 mt -61.33 -54.81 39.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.426 1.079 . . . . 0.0 109.309 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 2.3 mmm -46.03 -31.59 2.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.116 . . . . 0.0 110.968 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 7.1 t0 -65.14 -46.13 82.19 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.488 1.118 . . . . 0.0 109.321 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -52.52 -27.21 15.49 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.559 1.162 . . . . 0.0 110.988 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 114.53 71.12 0.52 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.524 1.14 . . . . 0.0 110.997 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . 0.566 ' CZ ' ' HB3' ' A' ' 43' ' ' LEU . 8.8 m-85 -138.4 175.63 9.4 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 0.744 . . . . 0.0 110.995 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 44.2 p -94.6 132.88 38.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.541 1.151 . . . . 0.0 110.455 179.961 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 42.2 ttt-85 -50.87 -40.86 57.45 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.535 1.147 . . . . 0.0 110.322 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 8.2 tt0 -52.66 -59.88 3.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.123 . . . . 0.0 110.297 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' HIS . . . . . 0.791 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 3.0 t-80 -62.32 -46.78 87.2 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 0.0 109.583 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -47.92 -50.64 26.26 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.501 1.125 . . . . 0.0 109.313 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -59.38 -58.82 6.93 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.463 1.102 . . . . 0.0 111.018 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 7.1 tp10 -54.32 -37.34 64.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.535 1.147 . . . . 0.0 110.332 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.566 ' HB1' ' CD1' ' A' ' 42' ' ' TYR . . . -52.1 -71.66 0.06 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.445 1.091 . . . . 0.0 109.322 179.934 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.459 HD22 ' CB ' ' A' ' 12' ' ' GLN . 2.2 mt -48.79 -55.52 11.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.462 1.101 . . . . 0.0 109.289 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 4.5 mt -43.88 -59.0 2.45 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 0.0 109.353 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.2 m-80 -56.96 -53.9 52.72 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.282 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 73.0 p -75.41 -157.78 0.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.101 . . . . 0.0 110.359 -179.964 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 5.7 m -145.62 -50.42 0.24 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.133 . . . . 0.0 109.996 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 69.2 p -93.33 174.31 7.28 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.515 1.134 . . . . 0.0 110.444 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 3.1 ttt -66.53 -59.5 3.58 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 110.985 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -41.69 -64.66 0.54 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.49 1.119 . . . . 0.0 110.242 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 62.8 mt-30 -39.78 -51.2 2.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 110.32 -179.952 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -45.24 -55.44 5.85 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.13 . . . . 0.0 109.286 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.4 m -44.78 -54.01 6.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 110.371 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -45.69 -60.44 2.21 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.137 . . . . 0.0 110.326 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 42' ' ' TYR . . . . . 0.791 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 45.6 t80 -41.26 -56.79 2.31 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 0.0 111.042 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . 0.566 ' HB3' ' CZ ' ' A' ' 21' ' ' PHE . 4.3 mt -64.24 -58.48 6.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.461 1.101 . . . . 0.0 109.281 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 26.2 mt . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.141 . . . . 0.0 109.291 -180.0 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 59.3 mt-30 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 110.292 -0.262 . . . . 0.0 110.292 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . 0.411 ' NE2' ' HG3' ' A' ' 15' ' ' GLN . 0.0 OUTLIER -38.8 -72.04 0.07 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 110.336 179.997 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . 0.458 ' CB ' HD11 ' A' ' 30' ' ' LEU . 1.8 mp0 -49.75 -51.26 40.36 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.11 . . . . 0.0 110.279 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.1 tp -48.4 -63.54 1.05 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 0.0 109.272 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -57.41 -47.7 81.04 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.458 1.099 . . . . 0.0 110.297 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . 0.411 ' HG3' ' NE2' ' A' ' 11' ' ' GLN . 71.2 mm-40 -49.61 -58.39 5.34 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.511 1.132 . . . . 0.0 110.355 179.955 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.45 ' CD1' ' CD1' ' A' ' 43' ' ' LEU . 41.4 mt -61.91 -54.18 45.42 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.516 1.135 . . . . 0.0 109.333 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 2.5 mmm -45.97 -29.95 1.62 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.123 . . . . 0.0 110.957 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -70.4 -48.54 55.64 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.515 1.134 . . . . 0.0 109.3 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -47.68 -31.43 4.65 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.127 . . . . 0.0 110.987 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 118.81 64.9 0.3 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.483 1.114 . . . . 0.0 111.02 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . 0.559 ' CZ ' ' HB3' ' A' ' 43' ' ' LEU . 8.2 m-85 -133.52 172.58 12.54 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.473 0.749 . . . . 0.0 111.028 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 36.1 p -93.28 129.82 39.23 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 110.408 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 20.6 ttt180 -45.2 -54.9 6.36 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.142 . . . . 0.0 110.256 -179.95 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -39.28 -65.57 0.36 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.546 1.154 . . . . 0.0 110.316 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' HIS . . . . . 0.789 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 2.7 t-80 -57.05 -49.43 75.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 109.629 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -44.97 -56.95 4.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 0.0 109.285 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.1 -50.42 71.08 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.132 . . . . 0.0 110.978 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . 0.413 ' HG3' ' ND2' ' A' ' 32' ' ' ASN . 7.9 tp10 -57.8 -41.08 81.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 110.287 -179.935 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.562 ' HB1' ' CD1' ' A' ' 42' ' ' TYR . . . -51.12 -71.76 0.06 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.467 1.104 . . . . 0.0 109.281 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.458 HD11 ' CB ' ' A' ' 12' ' ' GLN . 2.6 mt -44.88 -61.17 1.71 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.091 . . . . 0.0 109.298 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 4.6 mt -41.96 -63.11 0.78 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.554 1.159 . . . . 0.0 109.318 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 32' ' ' ASN . . . . . 0.413 ' ND2' ' HG3' ' A' ' 28' ' ' GLU . 1.3 m-80 -50.75 -57.99 7.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.136 . . . . 0.0 109.281 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 33' ' ' THR . . . . . 0.423 ' HB ' ' CB ' ' A' ' 38' ' ' GLN . 65.3 p -72.62 -151.03 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.466 1.104 . . . . 0.0 110.395 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 6.6 t -151.93 -45.87 0.11 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 110.017 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 71.1 p -98.61 176.36 5.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.134 . . . . 0.0 110.426 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 4.0 ttt -71.17 -53.44 14.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.573 1.171 . . . . 0.0 111.031 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 2.9 tt0 -45.75 -52.15 11.49 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.552 1.158 . . . . 0.0 110.295 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 38' ' ' GLN . . . . . 0.423 ' CB ' ' HB ' ' A' ' 33' ' ' THR . 52.0 mt-30 -54.79 -57.1 12.9 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.141 . . . . 0.0 110.304 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -40.58 -49.94 2.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.455 1.097 . . . . 0.0 109.294 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.5 m -48.56 -58.1 5.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 0.0 110.383 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -44.18 -62.15 1.25 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 110.307 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 42' ' ' TYR . . . . . 0.789 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 45.9 t80 -37.84 -54.92 1.23 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 0.0 111.004 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . 0.559 ' HB3' ' CZ ' ' A' ' 21' ' ' PHE . 5.6 mt -66.05 -50.49 63.97 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.118 . . . . 0.0 109.317 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 65.5 mt . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 0.0 109.297 -179.96 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 1.4 mt-30 . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 110.273 -0.269 . . . . 0.0 110.273 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -42.98 -72.06 0.07 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 1.109 . . . . 0.0 110.339 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . 0.463 ' CB ' HD21 ' A' ' 30' ' ' LEU . 0.8 OUTLIER -51.83 -49.11 63.48 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.104 . . . . 0.0 110.251 179.999 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 3.2 tp -47.59 -61.73 1.79 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 109.326 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -57.52 -46.34 83.93 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.546 1.154 . . . . 0.0 110.313 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 1.9 mm-40 -46.01 -55.16 7.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.543 1.152 . . . . 0.0 110.357 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.446 ' CD1' HD13 ' A' ' 43' ' ' LEU . 15.4 mt -68.77 -56.94 6.44 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.481 1.113 . . . . 0.0 109.272 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 3.6 mmm -42.94 -27.25 0.18 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.458 1.099 . . . . 0.0 110.98 179.951 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -69.43 -47.18 64.87 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.127 . . . . 0.0 109.312 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' MET . . . . . 0.443 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.6 OUTLIER -50.02 -31.42 12.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 110.998 179.967 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 116.69 68.17 0.4 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.502 1.126 . . . . 0.0 110.946 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . 0.549 ' CZ ' ' HB3' ' A' ' 43' ' ' LEU . 7.1 m-85 -135.54 173.18 12.0 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.474 0.75 . . . . 0.0 110.985 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 48.5 p -90.33 129.7 36.52 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 0.0 110.394 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 28.6 ttt180 -50.75 -38.33 47.13 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 110.306 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -49.41 -66.04 0.46 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.441 1.088 . . . . 0.0 110.306 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' HIS . . . . . 0.796 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 1.8 t-80 -58.97 -50.26 74.73 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.123 . . . . 0.0 109.609 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -43.23 -57.23 3.07 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.492 1.12 . . . . 0.0 109.29 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 10.0 mmm -51.61 -64.92 0.66 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 110.982 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.4 tp10 -49.88 -41.92 46.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 110.263 -179.96 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -47.46 -70.95 0.08 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.284 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.463 HD21 ' CB ' ' A' ' 12' ' ' GLN . 2.2 mt -46.91 -61.72 1.73 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.521 1.138 . . . . 0.0 109.296 -179.949 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 1.5 mt -40.9 -53.89 2.82 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.449 1.093 . . . . 0.0 109.273 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.4 m-80 -60.76 -56.41 21.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 109.328 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 50.7 p -71.03 -154.68 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.475 1.109 . . . . 0.0 110.392 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 7.6 t -150.84 -46.13 0.12 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 110.0 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 64.6 p -98.25 170.37 8.93 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.446 1.091 . . . . 0.0 110.431 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 2.5 ttt -67.2 -57.13 7.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.463 1.102 . . . . 0.0 110.986 -179.958 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 43.2 tt0 -43.18 -49.53 6.48 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.452 1.095 . . . . 0.0 110.258 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 77.6 mt-30 -53.3 -56.31 17.64 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.142 . . . . 0.0 110.291 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . 0.442 ' HB2' ' CD1' ' A' ' 16' ' ' LEU . . . -40.39 -50.03 2.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.468 1.105 . . . . 0.0 109.321 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.4 m -47.95 -57.41 5.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 110.394 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -46.88 -61.98 1.61 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.454 1.096 . . . . 0.0 110.311 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 42' ' ' TYR . . . . . 0.796 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 32.6 t80 -37.77 -47.99 1.05 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 0.0 110.969 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . 0.549 ' HB3' ' CZ ' ' A' ' 21' ' ' PHE . 19.1 mt -73.54 -48.79 30.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 109.324 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 96.5 mt . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 109.301 -179.995 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 63.2 mt-30 . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 110.315 -0.254 . . . . 0.0 110.315 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -39.45 -72.09 0.07 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 110.281 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -51.36 -51.52 53.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 0.0 110.318 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -44.41 -59.92 2.19 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 109.308 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 1.4 mm-40 -57.21 -45.7 83.59 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.456 1.097 . . . . 0.0 110.278 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . 0.404 ' NE2' ' HE2' ' A' ' 36' ' ' MET . 2.4 mm-40 -48.48 -60.15 2.92 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.504 1.128 . . . . 0.0 110.289 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.449 ' CD1' HD11 ' A' ' 43' ' ' LEU . 20.0 mt -61.85 -51.69 67.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.541 1.151 . . . . 0.0 109.312 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 7.2 mmm -45.66 -29.44 1.24 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.468 1.105 . . . . 0.0 110.948 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 2.7 t0 -71.62 -50.16 33.4 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.511 1.132 . . . . 0.0 109.25 -179.963 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -45.49 -31.36 1.73 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 1.153 . . . . 0.0 110.998 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 116.28 61.56 0.34 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.509 1.131 . . . . 0.0 110.99 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . 0.559 ' CZ ' ' HB3' ' A' ' 43' ' ' LEU . 7.0 m-85 -129.61 174.58 9.54 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.495 0.762 . . . . 0.0 111.02 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 7.4 p -92.54 136.93 32.8 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.512 1.132 . . . . 0.0 110.436 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 19.9 ttt180 -54.16 -50.34 67.23 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 110.282 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 24.1 mt-10 -42.69 -67.57 0.26 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.547 1.155 . . . . 0.0 110.31 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' HIS . . . . . 0.789 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 3.5 t-80 -56.73 -49.45 75.16 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.531 1.144 . . . . 0.0 109.615 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -44.78 -57.57 3.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.47 1.106 . . . . 0.0 109.289 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' MET . . . . . 0.4 ' CE ' HD11 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -52.76 -55.28 23.98 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.485 1.115 . . . . 0.0 111.001 179.999 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 18.3 tp10 -56.23 -40.08 73.55 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.519 1.137 . . . . 0.0 110.312 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.545 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -49.93 -70.54 0.08 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.109 . . . . 0.0 109.337 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 1.9 mt -48.8 -57.65 6.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.502 1.126 . . . . 0.0 109.266 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.4 HD11 ' CE ' ' A' ' 27' ' ' MET . 2.5 mt -43.29 -58.76 2.38 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.497 1.123 . . . . 0.0 109.292 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.4 m-80 -57.01 -57.1 14.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 109.272 -179.957 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 79.2 p -69.57 -162.13 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.535 1.147 . . . . 0.0 110.376 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -138.93 -50.33 0.53 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.15 . . . . 0.0 110.021 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 76.4 p -96.0 -179.39 4.67 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.137 . . . . 0.0 110.407 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 36' ' ' MET . . . . . 0.404 ' HE2' ' NE2' ' A' ' 15' ' ' GLN . 3.7 ttt -72.5 -57.24 4.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 110.973 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -42.74 -62.98 0.86 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.11 . . . . 0.0 110.294 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 12.5 mt-30 -41.64 -53.7 3.47 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 110.314 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -42.46 -52.69 4.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 109.287 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.4 m -45.7 -54.91 7.11 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.113 . . . . 0.0 110.4 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -46.2 -62.19 1.45 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.142 . . . . 0.0 110.307 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 42' ' ' TYR . . . . . 0.789 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 46.1 t80 -38.17 -55.98 1.24 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.472 1.108 . . . . 0.0 111.027 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . 0.559 ' HB3' ' CZ ' ' A' ' 21' ' ' PHE . 6.0 mt -64.93 -51.81 59.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.13 . . . . 0.0 109.34 179.948 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 30.8 mt . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.448 1.092 . . . . 0.0 109.287 -179.992 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.303 -0.258 . . . . 0.0 110.303 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -40.03 -72.0 0.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.12 . . . . 0.0 110.327 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -53.76 -52.52 59.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 110.3 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.9 tp -44.19 -42.87 6.75 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.521 1.138 . . . . 0.0 109.304 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -64.06 -59.92 3.87 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.51 1.131 . . . . 0.0 110.286 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . 0.406 ' CG ' ' HE1' ' A' ' 36' ' ' MET . 39.1 mm-40 -45.45 -44.14 12.01 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.503 1.127 . . . . 0.0 110.318 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 60.3 mt -67.18 -58.02 5.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 109.339 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -48.33 -31.85 6.62 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.505 1.128 . . . . 0.0 111.002 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -68.0 -54.51 17.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.45 1.094 . . . . 0.0 109.283 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -43.28 -27.72 0.26 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.456 1.097 . . . . 0.0 110.984 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 111.29 69.1 0.57 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.522 1.139 . . . . 0.0 110.997 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . 0.568 ' CZ ' ' HB3' ' A' ' 43' ' ' LEU . 6.1 m-85 -137.61 -172.7 3.29 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.499 0.764 . . . . 0.0 110.967 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 27.9 p -111.73 134.63 53.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.104 . . . . 0.0 110.405 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 41.0 ttt180 -49.98 -38.69 38.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.104 . . . . 0.0 110.285 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -48.96 -65.45 0.57 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 110.277 -179.949 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' HIS . . . . . 0.799 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 2.1 t-80 -62.31 -54.69 36.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 109.581 -179.97 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -40.4 -50.15 2.85 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.436 1.085 . . . . 0.0 109.326 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 21.5 mmm -57.97 -63.23 1.33 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.479 1.112 . . . . 0.0 110.97 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . 0.402 ' HG3' ' ND2' ' A' ' 32' ' ' ASN . 20.5 tp10 -51.96 -39.94 60.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.548 1.155 . . . . 0.0 110.331 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -49.96 -70.86 0.08 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.477 1.111 . . . . 0.0 109.316 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 2.2 mt -47.42 -61.8 1.74 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 109.327 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 1.8 mt -40.57 -55.2 2.38 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.439 1.087 . . . . 0.0 109.309 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 32' ' ' ASN . . . . . 0.402 ' ND2' ' HG3' ' A' ' 28' ' ' GLU . 1.1 m-80 -58.16 -55.04 40.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.541 1.151 . . . . 0.0 109.295 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 74.6 p -74.6 -162.12 0.15 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.552 1.157 . . . . 0.0 110.41 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 2.6 t -137.2 -47.04 0.57 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 109.978 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 81.0 p -99.82 170.82 8.27 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.476 1.11 . . . . 0.0 110.427 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 36' ' ' MET . . . . . 0.406 ' HE1' ' CG ' ' A' ' 15' ' ' GLN . 4.1 ttt -63.4 -58.76 6.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.546 1.154 . . . . 0.0 111.017 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -40.01 -59.73 1.17 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.458 1.099 . . . . 0.0 110.264 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 66.8 mt-30 -45.11 -49.66 11.65 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.476 1.11 . . . . 0.0 110.291 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -46.83 -44.7 19.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 109.255 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.5 m -53.47 -60.06 3.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 110.395 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 7.0 tt0 -42.3 -60.71 1.39 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.487 1.117 . . . . 0.0 110.279 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 42' ' ' TYR . . . . . 0.799 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 42.6 t80 -40.46 -52.82 2.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.512 1.132 . . . . 0.0 111.015 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . 0.568 ' HB3' ' CZ ' ' A' ' 21' ' ' PHE . 4.7 mt -68.36 -42.79 78.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.529 1.143 . . . . 0.0 109.283 -179.949 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 71.7 mt . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.54 1.15 . . . . 0.0 109.323 179.953 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 85.8 mt-30 . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 110.313 -0.254 . . . . 0.0 110.313 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . 0.411 ' HB3' ' NE2' ' A' ' 12' ' ' GLN . 0.0 OUTLIER -38.81 -72.03 0.07 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.141 . . . . 0.0 110.307 179.983 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . 0.467 ' CB ' HD23 ' A' ' 30' ' ' LEU . 1.0 OUTLIER -50.98 -53.35 33.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.148 . . . . 0.0 110.32 179.951 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.414 ' N ' HD11 ' A' ' 30' ' ' LEU . 1.0 OUTLIER -45.49 -58.0 3.7 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.488 1.117 . . . . 0.0 109.333 179.985 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -60.1 -48.48 81.53 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 110.286 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 64.7 mm-40 -50.62 -53.51 30.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.456 1.098 . . . . 0.0 110.341 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 16.5 mt -65.11 -57.17 9.29 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.473 1.108 . . . . 0.0 109.319 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 3.2 mmm -44.14 -31.16 0.89 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.566 1.166 . . . . 0.0 111.031 179.956 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 3.9 t70 -64.72 -51.49 62.14 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 1.129 . . . . 0.0 109.295 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -43.82 -37.23 2.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 110.984 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 121.55 66.11 0.24 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.455 1.097 . . . . 0.0 110.96 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . 0.569 ' CE2' ' HB3' ' A' ' 43' ' ' LEU . 8.2 m-85 -131.77 -178.92 5.09 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 0.771 . . . . 0.0 111.005 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 16.5 p -99.98 131.71 45.78 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.104 . . . . 0.0 110.398 179.948 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 28.8 ttt-85 -47.41 -43.3 23.53 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.455 1.097 . . . . 0.0 110.296 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -47.88 -62.14 1.61 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 110.289 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' HIS . . . . . 0.8 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 1.6 t-80 -66.62 -41.28 88.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.565 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -52.02 -54.19 32.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.452 1.095 . . . . 0.0 109.296 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -59.55 -61.2 2.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.574 1.171 . . . . 0.0 111.005 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . 0.415 ' HG3' ' ND2' ' A' ' 32' ' ' ASN . 27.9 tt0 -50.19 -47.37 54.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.547 1.155 . . . . 0.0 110.32 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -42.07 -69.52 0.13 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.103 . . . . 0.0 109.308 179.95 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.467 HD23 ' CB ' ' A' ' 12' ' ' GLN . 2.6 mt -44.82 -63.64 0.87 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 109.26 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 1.3 mt -41.52 -55.81 2.74 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.535 1.147 . . . . 0.0 109.337 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 32' ' ' ASN . . . . . 0.415 ' ND2' ' HG3' ' A' ' 28' ' ' GLU . 1.2 m-80 -50.6 -48.32 57.87 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 109.292 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 19.3 p -92.88 -161.13 0.81 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.471 1.107 . . . . 0.0 110.41 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 7.6 t -138.44 -46.55 0.51 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 110.005 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 67.2 p -91.6 172.4 8.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.094 . . . . 0.0 110.397 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 3.9 ttt -70.15 -62.3 1.44 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 110.979 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 4.8 mt-10 -40.25 -53.72 2.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 110.266 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 76.3 mt-30 -48.58 -57.74 5.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.128 . . . . 0.0 110.279 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -41.81 -57.68 2.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 109.295 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.3 m -38.77 -53.06 1.7 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.531 1.145 . . . . 0.0 110.371 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 14.9 tt0 -47.27 -64.27 0.83 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 110.263 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 42' ' ' TYR . . . . . 0.8 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 39.7 t80 -37.99 -52.36 1.37 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.136 . . . . 0.0 110.972 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . 0.569 ' HB3' ' CE2' ' A' ' 21' ' ' PHE . 12.0 mt -67.43 -61.44 1.9 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.444 1.09 . . . . 0.0 109.298 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 60.4 mt . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.546 1.154 . . . . 0.0 109.264 -179.993 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 72.1 mt-30 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.283 -0.265 . . . . 0.0 110.283 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -38.93 -71.96 0.07 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.541 1.151 . . . . 0.0 110.251 -179.958 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . 0.465 ' CB ' HD22 ' A' ' 30' ' ' LEU . 0.9 OUTLIER -52.33 -52.58 52.42 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 0.0 110.326 -179.964 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.1 tp -43.02 -45.63 5.21 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 109.291 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -62.89 -56.29 18.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 110.266 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . 0.513 ' CB ' ' CE ' ' A' ' 36' ' ' MET . 2.7 mm100 -49.81 -44.08 49.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.123 . . . . 0.0 110.31 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.437 HD11 ' CD1' ' A' ' 43' ' ' LEU . 23.5 mt -67.85 -57.51 6.15 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.136 . . . . 0.0 109.313 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 3.3 mmm -50.73 -27.21 6.65 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.15 . . . . 0.0 110.975 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -72.16 -52.75 15.14 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.482 1.114 . . . . 0.0 109.287 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 2.1 mtm -45.49 -28.58 0.94 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.492 1.12 . . . . 0.0 111.013 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 113.96 67.83 0.48 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.498 1.124 . . . . 0.0 110.967 179.974 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . 0.567 ' CZ ' ' HB3' ' A' ' 43' ' ' LEU . 7.0 m-85 -137.3 174.99 10.01 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 0.772 . . . . 0.0 111.029 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 71.9 p -97.47 129.75 44.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 110.405 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 20.0 ttt180 -48.73 -38.48 21.71 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 110.29 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 3.6 tt0 -51.81 -64.8 0.7 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 0.0 110.317 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' HIS . . . . . 0.795 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 6.5 t-80 -61.95 -45.64 92.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 109.617 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -47.22 -64.5 0.77 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 109.299 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 7.1 mmm -42.74 -57.94 2.54 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.155 . . . . 0.0 110.996 -179.963 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . 0.421 ' HG3' ' ND2' ' A' ' 32' ' ' ASN . 3.4 tp10 -57.9 -40.86 81.35 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 110.305 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.559 ' HB3' ' CD1' ' A' ' 42' ' ' TYR . . . -50.78 -67.94 0.21 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.535 1.147 . . . . 0.0 109.326 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.465 HD22 ' CB ' ' A' ' 12' ' ' GLN . 3.6 mt -47.16 -63.91 0.92 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.56 1.163 . . . . 0.0 109.334 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 2.5 mt -40.38 -58.69 1.48 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.507 1.129 . . . . 0.0 109.295 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 32' ' ' ASN . . . . . 0.421 ' ND2' ' HG3' ' A' ' 28' ' ' GLU . 1.0 OUTLIER -48.73 -54.66 14.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 0.0 109.266 -179.988 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 33' ' ' THR . . . . . 0.422 ' HB ' ' CB ' ' A' ' 38' ' ' GLN . 76.2 p -81.32 -161.83 0.45 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 0.0 110.39 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -137.56 -46.16 0.55 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.149 . . . . 0.0 109.986 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 74.6 p -95.66 173.11 7.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.146 . . . . 0.0 110.41 179.949 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 36' ' ' MET . . . . . 0.513 ' CE ' ' CB ' ' A' ' 15' ' ' GLN . 3.4 ttt -66.96 -58.08 5.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.554 1.159 . . . . 0.0 111.019 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 37' ' ' GLU . . . . . 0.435 ' O ' ' CB ' ' A' ' 40' ' ' THR . 17.4 mt-10 -42.77 -61.49 1.24 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 110.273 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 38' ' ' GLN . . . . . 0.422 ' CB ' ' HB ' ' A' ' 33' ' ' THR . 54.9 mt-30 -39.64 -57.49 1.49 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 0.0 110.295 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -41.21 -45.29 2.83 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.436 1.085 . . . . 0.0 109.303 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 40' ' ' THR . . . . . 0.435 ' CB ' ' O ' ' A' ' 37' ' ' GLU . 3.1 m -46.83 -64.39 0.78 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.138 . . . . 0.0 110.394 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 3.5 tt0 -40.52 -62.88 0.71 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.121 . . . . 0.0 110.288 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 42' ' ' TYR . . . . . 0.795 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 27.9 t80 -40.33 -62.01 0.82 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.492 1.12 . . . . 0.0 111.015 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . 0.567 ' HB3' ' CZ ' ' A' ' 21' ' ' PHE . 5.3 mt -58.62 -42.07 87.37 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 109.272 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 8.5 mt . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.536 1.148 . . . . 0.0 109.349 -179.985 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 20.1 mt-30 . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 110.32 -0.252 . . . . 0.0 110.32 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . 0.418 ' HB3' ' NE2' ' A' ' 12' ' ' GLN . 0.0 OUTLIER -38.85 -71.77 0.07 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 110.289 179.987 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . 0.467 ' CB ' HD23 ' A' ' 30' ' ' LEU . 1.2 mp0 -49.7 -51.71 36.46 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.553 1.158 . . . . 0.0 110.312 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 3.4 tp -47.89 -52.65 18.49 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.519 1.137 . . . . 0.0 109.286 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 1.4 mm-40 -62.18 -51.43 67.84 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.468 1.105 . . . . 0.0 110.258 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . 0.485 ' CB ' ' CE ' ' A' ' 36' ' ' MET . 13.6 mm100 -50.61 -48.58 57.83 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.523 1.139 . . . . 0.0 110.326 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 70.9 mt -69.6 -56.27 7.77 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.53 1.144 . . . . 0.0 109.259 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 5.7 mmm -46.35 -26.83 0.9 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 110.96 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 36.4 t0 -73.16 -48.09 38.36 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.523 1.139 . . . . 0.0 109.298 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 1.1 mtm -49.94 -24.44 2.55 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.497 1.123 . . . . 0.0 111.028 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 108.64 73.57 0.8 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.467 1.105 . . . . 0.0 111.053 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . 0.557 ' CZ ' ' HB3' ' A' ' 43' ' ' LEU . 5.7 m-85 -143.39 169.06 18.38 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.507 0.769 . . . . 0.0 111.058 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 76.3 p -88.63 131.18 35.08 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 110.434 179.946 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 19.6 ttt-85 -48.33 -38.71 19.79 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 0.0 110.306 -179.963 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 6.3 mt-10 -50.67 -62.82 1.37 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.498 1.123 . . . . 0.0 110.272 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' HIS . . . . . 0.803 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 1.7 t-80 -63.56 -41.75 98.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 109.619 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -52.35 -49.84 63.53 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.112 . . . . 0.0 109.297 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -63.35 -62.8 1.45 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.443 1.089 . . . . 0.0 110.999 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . 0.404 ' HG3' ' ND2' ' A' ' 32' ' ' ASN . 3.3 tp10 -50.77 -38.28 47.07 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 1.129 . . . . 0.0 110.297 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.544 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -54.11 -71.16 0.08 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.557 1.161 . . . . 0.0 109.287 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.467 HD23 ' CB ' ' A' ' 12' ' ' GLN . 4.0 mt -42.74 -61.28 1.29 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 109.297 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 1.6 mt -45.87 -50.9 13.89 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.151 . . . . 0.0 109.327 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 32' ' ' ASN . . . . . 0.404 ' ND2' ' HG3' ' A' ' 28' ' ' GLU . 0.9 OUTLIER -54.96 -47.18 74.87 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.118 . . . . 0.0 109.331 179.969 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 21.7 p -92.04 -160.64 0.75 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 110.394 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 51.4 m -136.8 -45.83 0.59 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.482 1.114 . . . . 0.0 109.991 -179.963 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 33.7 p -95.14 173.98 7.29 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 110.368 -179.951 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 36' ' ' MET . . . . . 0.485 ' CE ' ' CB ' ' A' ' 15' ' ' GLN . 4.1 ttt -70.71 -62.15 1.5 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 111.032 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 9.2 mm-40 -38.89 -57.34 1.25 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 110.313 179.961 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 43.6 mt-30 -44.52 -55.53 5.03 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.472 1.108 . . . . 0.0 110.339 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -41.2 -53.61 3.12 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.513 1.133 . . . . 0.0 109.292 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.5 m -41.83 -60.23 1.44 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.527 1.142 . . . . 0.0 110.384 -179.943 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -41.86 -63.24 0.76 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.526 1.141 . . . . 0.0 110.364 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 42' ' ' TYR . . . . . 0.803 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 41.7 t80 -38.51 -52.96 1.6 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.109 . . . . 0.0 110.991 179.956 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . 0.557 ' HB3' ' CZ ' ' A' ' 21' ' ' PHE . 4.3 mt -67.92 -52.22 38.73 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 109.313 -179.96 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 47.0 mt . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.435 1.084 . . . . 0.0 109.297 179.967 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 19.2 mt-30 . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 110.288 -0.264 . . . . 0.0 110.288 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -38.85 -72.07 0.07 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 110.324 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . 0.429 ' CB ' HD23 ' A' ' 30' ' ' LEU . 0.8 OUTLIER -50.39 -53.08 31.85 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.139 . . . . 0.0 110.322 179.982 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.401 ' N ' HD13 ' A' ' 30' ' ' LEU . 3.0 tp -44.23 -54.47 5.66 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.482 1.114 . . . . 0.0 109.333 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 1.2 mm-40 -62.01 -47.92 82.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.129 . . . . 0.0 110.301 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . 0.412 ' NE2' ' HE3' ' A' ' 36' ' ' MET . 1.8 mm-40 -46.12 -50.13 15.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 110.298 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.442 ' CD1' HD11 ' A' ' 43' ' ' LEU . 15.1 mt -72.63 -57.33 4.21 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.547 1.154 . . . . 0.0 109.266 -179.959 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 6.2 mmm -42.76 -28.55 0.25 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 0.0 110.971 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 3.8 t0 -70.34 -48.37 56.76 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 109.278 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' MET . . . . . 0.429 ' N ' ' O ' ' A' ' 16' ' ' LEU . 59.6 mtp -49.23 -28.27 4.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 110.992 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 114.12 71.81 0.55 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.446 1.092 . . . . 0.0 111.061 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . 0.567 ' CE2' ' HB3' ' A' ' 43' ' ' LEU . 8.7 m-85 -140.96 164.9 29.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.536 0.786 . . . . 0.0 110.997 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 39.0 p -82.66 130.64 35.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.549 1.156 . . . . 0.0 110.394 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 33.7 ttt180 -51.05 -42.32 60.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.535 1.147 . . . . 0.0 110.275 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -46.71 -65.94 0.48 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 110.29 -179.972 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' HIS . . . . . 0.795 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 1.8 t-80 -59.93 -51.28 70.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.139 . . . . 0.0 109.593 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -42.02 -58.34 2.12 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 109.345 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -52.68 -62.09 1.87 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.492 1.12 . . . . 0.0 111.006 179.925 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 15.2 tp10 -49.89 -42.06 47.07 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 110.305 -179.968 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.56 ' HB3' ' CD1' ' A' ' 42' ' ' TYR . . . -50.4 -68.03 0.21 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.57 1.169 . . . . 0.0 109.353 179.962 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.429 HD23 ' CB ' ' A' ' 12' ' ' GLN . 3.8 mt -46.81 -59.62 2.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 109.272 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 1.3 mt -44.1 -53.53 6.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.123 . . . . 0.0 109.283 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.3 m-80 -60.01 -55.73 30.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.51 1.131 . . . . 0.0 109.294 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 57.2 p -71.07 -163.29 0.08 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 0.0 110.459 179.942 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 1.3 t -137.92 -46.23 0.53 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.124 . . . . 0.0 110.013 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 70.6 p -106.04 170.72 7.74 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 0.0 110.411 179.958 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 36' ' ' MET . . . . . 0.412 ' HE3' ' NE2' ' A' ' 15' ' ' GLN . 4.0 ttt -59.46 -57.2 14.0 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 110.994 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 37' ' ' GLU . . . . . 0.404 ' O ' ' N ' ' A' ' 40' ' ' THR . 1.7 mt-10 -38.89 -68.46 0.16 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.1 . . . . 0.0 110.338 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 33.9 mt-30 -38.92 -54.0 1.68 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.516 1.135 . . . . 0.0 110.348 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -42.72 -48.05 5.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.122 . . . . 0.0 109.281 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 40' ' ' THR . . . . . 0.404 ' N ' ' O ' ' A' ' 37' ' ' GLU . 2.6 m -47.46 -65.54 0.55 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 0.0 110.402 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -40.86 -62.3 0.83 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 110.306 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 42' ' ' TYR . . . . . 0.795 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 24.8 t80 -37.79 -47.88 1.05 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 0.0 110.977 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . 0.567 ' HB3' ' CE2' ' A' ' 21' ' ' PHE . 25.0 mt -75.87 -54.84 6.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 109.313 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 9.3 mt . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.565 1.166 . . . . 0.0 109.268 -179.958 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' GLN . . . . . 0.401 ' O ' ' C ' ' A' ' 11' ' ' GLN . 41.1 mt-30 . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 110.283 -0.266 . . . . 0.0 110.283 . . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . 0.401 ' C ' ' O ' ' A' ' 10' ' ' GLN . 0.0 OUTLIER -38.91 -72.05 0.07 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.544 1.152 . . . . 0.0 110.253 -179.972 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . 0.464 ' CB ' HD11 ' A' ' 30' ' ' LEU . 1.2 mp0 -53.29 -53.38 51.7 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 110.322 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.417 ' N ' HD11 ' A' ' 30' ' ' LEU . 2.8 tp -44.28 -63.68 0.83 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 109.271 -179.957 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 2.0 mm-40 -59.79 -50.31 74.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.54 1.15 . . . . 0.0 110.325 179.952 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 1.1 mm-40 -44.7 -53.87 6.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.142 . . . . 0.0 110.291 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 9.6 mt -66.03 -54.54 24.62 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.147 . . . . 0.0 109.345 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 4.0 mmm -42.84 -28.84 0.27 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.436 1.085 . . . . 0.0 110.969 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -69.41 -51.33 37.49 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.448 1.093 . . . . 0.0 109.241 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -45.24 -35.34 3.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 110.994 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 121.4 63.6 0.23 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.5 1.125 . . . . 0.0 111.011 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . 0.57 ' CZ ' ' HB3' ' A' ' 43' ' ' LEU . 8.8 m-85 -133.23 166.31 22.78 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 0.772 . . . . 0.0 111.019 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 66.4 p -85.48 132.57 34.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 110.385 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 70.2 ttt180 -50.82 -49.77 57.91 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 110.315 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 3.2 tt0 -41.87 -65.6 0.43 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.474 1.109 . . . . 0.0 110.282 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' HIS . . . . . 0.791 ' CE1' ' CE2' ' A' ' 42' ' ' TYR . 2.5 t-80 -59.23 -49.28 78.47 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.546 1.154 . . . . 0.0 109.576 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -44.06 -56.06 4.27 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 109.289 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.84 -59.47 4.99 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.59 1.181 . . . . 0.0 110.972 -179.977 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . 0.416 ' HG3' ' ND2' ' A' ' 32' ' ' ASN . 12.2 tp10 -50.51 -41.13 53.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 110.268 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.567 ' CB ' ' CD2' ' A' ' 42' ' ' TYR . . . -52.09 -73.01 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.544 1.153 . . . . 0.0 109.275 -179.943 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.464 HD11 ' CB ' ' A' ' 12' ' ' GLN . 5.0 mt -40.87 -56.94 2.09 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.466 1.104 . . . . 0.0 109.278 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 4.0 mt -49.45 -53.31 23.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.501 1.125 . . . . 0.0 109.283 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 32' ' ' ASN . . . . . 0.416 ' ND2' ' HG3' ' A' ' 28' ' ' GLU . 1.0 OUTLIER -54.67 -46.68 74.07 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.496 1.122 . . . . 0.0 109.286 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 17.6 p -92.32 -158.16 0.57 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.124 . . . . 0.0 110.38 -179.965 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -139.79 -46.31 0.44 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.462 1.101 . . . . 0.0 110.004 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 30.0 p -95.74 171.34 8.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 0.0 110.385 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 2.9 ttt -70.84 -56.7 5.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 110.977 -179.951 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 6.7 mt-10 -41.36 -56.24 2.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 110.286 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 31.7 mt-30 -51.41 -52.28 47.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.439 1.087 . . . . 0.0 110.317 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -45.95 -48.57 16.37 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.458 1.099 . . . . 0.0 109.323 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.2 m -45.01 -55.01 5.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.105 . . . . 0.0 110.395 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 15.8 tt0 -48.85 -58.87 4.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 110.314 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 42' ' ' TYR . . . . . 0.791 ' CE2' ' CE1' ' A' ' 25' ' ' HIS . 46.7 t80 -42.42 -44.04 3.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 0.0 111.025 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . 0.57 ' HB3' ' CZ ' ' A' ' 21' ' ' PHE . 15.5 mt -76.07 -49.84 16.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 30.1 mt . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.535 1.147 . . . . 0.0 109.332 179.953 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' GLN . . . . . 0.404 ' O ' ' C ' ' A' ' 11' ' ' GLN . 66.8 mt-30 . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.301 -0.259 . . . . 0.0 110.301 . . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . 0.404 ' C ' ' O ' ' A' ' 10' ' ' GLN . 0.0 OUTLIER -38.64 -71.97 0.07 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.474 1.108 . . . . 0.0 110.346 179.96 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . 0.463 ' CB ' HD21 ' A' ' 30' ' ' LEU . 1.3 mp0 -52.28 -51.8 56.48 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 110.312 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.402 ' N ' HD12 ' A' ' 30' ' ' LEU . 3.7 tp -46.75 -67.07 0.31 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.476 1.11 . . . . 0.0 109.282 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -55.24 -48.68 73.59 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.12 . . . . 0.0 110.319 179.963 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 2.5 mm-40 -46.4 -56.39 5.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.141 . . . . 0.0 110.345 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.429 ' O ' ' N ' ' A' ' 19' ' ' MET . 15.7 mt -64.73 -54.64 28.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 109.317 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 3.0 mmm -44.21 -30.0 0.72 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 0.0 110.993 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -67.51 -45.15 76.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 109.326 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' MET . . . . . 0.429 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.5 OUTLIER -52.2 -30.99 29.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 111.032 -179.991 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 117.92 63.28 0.31 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.488 1.117 . . . . 0.0 111.042 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . 0.569 ' CE2' ' HB3' ' A' ' 43' ' ' LEU . 8.1 m-85 -131.68 169.46 16.15 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.471 0.748 . . . . 0.0 110.984 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 70.2 p -90.36 129.71 36.54 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.499 1.124 . . . . 0.0 110.409 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 40.4 ttt-85 -48.67 -39.33 24.0 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 110.287 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -48.77 -68.68 0.16 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 110.295 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' HIS . . . . . 0.794 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 1.9 t-80 -58.01 -49.71 75.91 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.481 1.113 . . . . 0.0 109.626 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -44.22 -55.82 4.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.278 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -54.8 -66.84 0.33 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 110.965 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . 0.419 ' HG3' ' ND2' ' A' ' 32' ' ' ASN . 5.6 tp10 -47.16 -43.56 21.16 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.528 1.143 . . . . 0.0 110.269 -179.931 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.596 ' CB ' ' CD1' ' A' ' 42' ' ' TYR . . . -50.21 -72.32 0.05 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.113 . . . . 0.0 109.285 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.463 HD21 ' CB ' ' A' ' 12' ' ' GLN . 2.6 mt -41.51 -56.03 2.67 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 0.0 109.351 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 1.2 mt -50.49 -48.19 56.95 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.474 1.109 . . . . 0.0 109.293 179.958 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 32' ' ' ASN . . . . . 0.419 ' ND2' ' HG3' ' A' ' 28' ' ' GLU . 1.1 m-80 -60.73 -58.02 10.22 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.32 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 18.3 p -72.2 -167.71 0.34 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 110.371 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 43.5 t -131.19 -45.17 1.02 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.502 1.126 . . . . 0.0 109.966 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 56.5 p -105.21 171.98 7.03 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.525 1.141 . . . . 0.0 110.408 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 3.3 ttt -69.66 -56.68 6.58 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.12 . . . . 0.0 110.969 -179.955 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -38.79 -40.18 0.59 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 110.314 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 49.5 mt-30 -71.26 -53.01 15.77 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.483 1.114 . . . . 0.0 110.288 -179.961 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -40.98 -33.93 0.36 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.321 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.5 m -60.72 -64.46 0.95 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.449 1.093 . . . . 0.0 110.391 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 1.2 tp10 -42.09 -58.89 1.94 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 110.28 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 42' ' ' TYR . . . . . 0.794 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 25.6 t80 -40.49 -48.21 2.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.105 . . . . 0.0 111.048 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . 0.569 ' HB3' ' CE2' ' A' ' 21' ' ' PHE . 17.8 mt -75.64 -54.21 7.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.55 1.156 . . . . 0.0 109.323 179.956 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . 0.404 ' C ' ' O ' ' A' ' 43' ' ' LEU . 8.0 mt . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.113 . . . . 0.0 109.314 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 8.4 pt20 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.294 -0.261 . . . . 0.0 110.294 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . 0.418 ' NE2' ' HG3' ' A' ' 15' ' ' GLN . 0.0 OUTLIER -41.17 -72.05 0.07 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 0.0 110.25 -179.998 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . 0.457 ' CB ' HD13 ' A' ' 30' ' ' LEU . 1.0 OUTLIER -51.0 -48.32 61.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.522 1.139 . . . . 0.0 110.311 -179.989 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 4.4 tp -44.34 -68.07 0.23 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.128 . . . . 0.0 109.287 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 3.1 mm-40 -55.37 -52.45 63.5 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.532 1.145 . . . . 0.0 110.292 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . 0.418 ' HG3' ' NE2' ' A' ' 11' ' ' GLN . 2.3 mm-40 -42.66 -53.41 4.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.126 . . . . 0.0 110.29 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.432 ' O ' ' N ' ' A' ' 19' ' ' MET . 21.6 mt -70.5 -60.35 2.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.138 . . . . 0.0 109.33 179.953 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' MET . . . . . 0.401 ' C ' ' O ' ' A' ' 16' ' ' LEU . 1.6 mmm -37.76 -41.37 0.5 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 0.0 110.996 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -54.84 -52.31 63.15 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.123 . . . . 0.0 109.278 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' MET . . . . . 0.432 ' N ' ' O ' ' A' ' 16' ' ' LEU . 60.3 mtp -44.69 -29.07 0.7 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 0.0 111.032 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 116.9 67.37 0.38 Allowed Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.535 1.147 . . . . 0.0 111.019 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . 0.558 ' CZ ' ' HB3' ' A' ' 43' ' ' LEU . 10.4 m-85 -135.92 174.41 10.64 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 0.751 . . . . 0.0 111.002 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 67.1 p -95.23 130.82 41.82 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.564 1.165 . . . . 0.0 110.387 -179.958 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 40.6 ttt180 -50.41 -40.22 49.46 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.534 1.146 . . . . 0.0 110.302 -179.96 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -50.32 -63.39 1.13 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.555 1.159 . . . . 0.0 110.311 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 25' ' ' HIS . . . . . 0.795 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 5.8 t-80 -62.21 -49.68 74.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 109.559 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -45.53 -50.42 12.94 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 109.266 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -57.76 -60.17 4.09 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 111.019 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.1 tp10 -53.94 -41.5 67.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.514 1.134 . . . . 0.0 110.338 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.697 ' CB ' ' CD1' ' A' ' 42' ' ' TYR . . . -48.91 -69.12 0.13 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 0.0 109.294 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.457 HD13 ' CB ' ' A' ' 12' ' ' GLN . 2.6 mt -44.94 -63.05 1.0 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.45 1.094 . . . . 0.0 109.305 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 1.2 mt -40.53 -59.01 1.44 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.116 . . . . 0.0 109.319 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.5 m-80 -54.42 -56.78 15.23 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 109.328 179.937 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 33' ' ' THR . . . . . 0.408 ' CG2' ' HB3' ' A' ' 38' ' ' GLN . 34.1 p -68.94 -166.25 0.08 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 0.0 110.389 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 1.2 t -137.9 -46.28 0.53 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 0.0 110.003 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 35.6 p -100.85 178.22 4.75 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.461 1.101 . . . . 0.0 110.366 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 2.8 ttt -69.55 -55.41 10.22 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 0.0 111.0 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 3.4 mm-40 -42.7 -58.81 2.17 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 110.299 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 38' ' ' GLN . . . . . 0.408 ' HB3' ' CG2' ' A' ' 33' ' ' THR . 65.0 mt-30 -43.33 -54.36 4.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 110.361 179.941 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -40.76 -55.36 2.44 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.462 1.101 . . . . 0.0 109.279 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.5 m -46.54 -58.41 3.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.452 1.095 . . . . 0.0 110.394 -179.959 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 1.5 tp10 -46.68 -60.52 2.34 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.116 . . . . 0.0 110.324 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 42' ' ' TYR . . . . . 0.795 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 49.0 t80 -41.75 -54.24 3.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 111.019 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . 0.558 ' HB3' ' CZ ' ' A' ' 21' ' ' PHE . 7.6 mt -64.86 -41.05 96.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 109.368 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 6.5 mt . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 109.305 179.946 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 9.1 pt20 . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 110.283 -0.265 . . . . 0.0 110.283 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . 0.418 ' NE2' ' HG3' ' A' ' 15' ' ' GLN . 0.0 OUTLIER -38.92 -72.12 0.07 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.113 . . . . 0.0 110.265 -179.993 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . 0.463 ' HB2' ' CD1' ' A' ' 30' ' ' LEU . 1.2 mp0 -48.44 -42.21 31.72 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.537 1.148 . . . . 0.0 110.292 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -58.92 -68.78 0.23 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 1.112 . . . . 0.0 109.303 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 1.8 tm0? -51.89 -47.36 64.59 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.493 1.12 . . . . 0.0 110.254 -179.962 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . 0.418 ' HG3' ' NE2' ' A' ' 11' ' ' GLN . 68.2 mm-40 -47.12 -52.17 16.07 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.128 . . . . 0.0 110.254 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.44 ' O ' ' N ' ' A' ' 19' ' ' MET . 25.8 mt -70.65 -57.36 4.79 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.535 1.147 . . . . 0.0 109.313 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 2.1 mmm -39.27 -35.13 0.23 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 110.968 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 8.4 t0 -63.28 -51.86 64.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 109.281 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' MET . . . . . 0.44 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.3 OUTLIER -47.09 -32.4 4.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 0.0 111.009 -179.992 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 119.55 67.46 0.3 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.465 1.103 . . . . 0.0 110.991 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . 0.566 ' CZ ' ' HB3' ' A' ' 43' ' ' LEU . 8.0 m-85 -136.56 163.69 29.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 0.762 . . . . 0.0 110.989 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 10.3 p -86.12 133.91 33.84 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 110.398 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 57.8 ttt85 -47.59 -53.27 15.11 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 110.325 179.954 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -38.89 -67.55 0.21 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 110.306 -179.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 25' ' ' HIS . . . . . 0.796 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 2.2 t-80 -55.01 -51.42 66.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 109.61 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -43.44 -49.23 7.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 0.0 109.271 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -61.01 -59.78 4.83 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.506 1.129 . . . . 0.0 111.018 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.5 tp10 -53.15 -35.67 60.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 110.322 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.559 ' HB1' ' CD1' ' A' ' 42' ' ' TYR . . . -57.86 -69.3 0.18 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.529 1.143 . . . . 0.0 109.26 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.463 ' CD1' ' HB2' ' A' ' 12' ' ' GLN . 9.7 mt -43.62 -59.87 2.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.312 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 5.8 mt -43.25 -63.53 0.8 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 0.0 109.327 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.6 m-80 -52.3 -55.19 23.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.301 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 33' ' ' THR . . . . . 0.432 ' HB ' ' CB ' ' A' ' 38' ' ' GLN . 63.1 p -78.91 -156.21 0.1 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 110.359 -179.958 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -143.93 -46.76 0.27 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 110.02 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 50.1 p -118.29 177.5 4.78 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 0.0 110.388 -179.974 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 36' ' ' MET . . . . . 0.403 ' O ' ' C ' ' A' ' 37' ' ' GLU . 0.4 OUTLIER -62.16 -54.26 43.59 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 110.999 -179.96 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 37' ' ' GLU . . . . . 0.403 ' C ' ' O ' ' A' ' 36' ' ' MET . 0.0 OUTLIER -38.7 -40.62 0.62 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 1.135 . . . . 0.0 110.334 179.959 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 38' ' ' GLN . . . . . 0.432 ' CB ' ' HB ' ' A' ' 33' ' ' THR . 51.7 mt-30 -82.95 -49.05 10.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.461 1.1 . . . . 0.0 110.323 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -48.29 -51.26 26.67 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.332 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.5 m -45.75 -59.71 2.63 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.118 . . . . 0.0 110.38 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 8.1 tt0 -43.71 -63.37 0.86 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.439 1.087 . . . . 0.0 110.339 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 42' ' ' TYR . . . . . 0.796 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 43.1 t80 -39.18 -57.44 1.33 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 110.996 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . 0.566 ' HB3' ' CZ ' ' A' ' 21' ' ' PHE . 5.2 mt -62.92 -42.85 99.93 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.45 1.094 . . . . 0.0 109.334 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 30.9 mt . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.5 1.125 . . . . 0.0 109.241 -179.976 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.024 0 N-CA-C 111.004 -0.838 . . . . 0.0 111.004 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 13.4 t -77.97 138.88 39.08 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.513 0.772 . . . . 0.0 109.983 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -167.17 150.56 6.47 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 0.0 109.982 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 177.67 -147.29 8.07 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.519 1.137 . . . . 0.0 110.996 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 39.8 t -119.48 135.92 54.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.45 0.735 . . . . 0.0 109.961 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -128.73 125.49 38.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 110.022 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 64.08 -156.45 44.49 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.51 1.131 . . . . 0.0 111.044 -179.947 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.465 ' CG2' ' HB3' ' A' ' 30' ' ' LEU . 1.3 p -57.52 -163.28 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.552 0.795 . . . . 0.0 109.286 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -141.54 127.68 19.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 109.294 -179.958 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 65.6 mt-30 -60.18 -43.59 95.73 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.55 1.156 . . . . 0.0 110.259 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -38.95 -71.97 0.07 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.543 1.152 . . . . 0.0 110.312 -179.947 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . 0.462 ' CB ' HD11 ' A' ' 30' ' ' LEU . 1.2 mp0 -52.88 -51.07 62.44 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 110.319 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.7 tp -47.07 -67.75 0.25 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.125 . . . . 0.0 109.297 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -53.73 -47.74 70.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 1.115 . . . . 0.0 110.27 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 1.6 mm-40 -45.43 -55.92 5.58 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.46 1.1 . . . . 0.0 110.281 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.464 ' HB3' ' CD1' ' A' ' 43' ' ' LEU . 16.7 mt -67.91 -57.08 6.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 109.329 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' MET . . . . . 0.424 ' CE ' ' HB2' ' A' ' 23' ' ' ARG . 1.9 mmm -42.38 -31.71 0.44 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 111.0 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -66.8 -47.34 72.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 109.296 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' MET . . . . . 0.44 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.6 OUTLIER -48.54 -26.41 2.18 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 110.981 -179.982 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 114.51 67.52 0.45 Allowed Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.515 1.134 . . . . 0.0 110.999 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . 0.565 ' CZ ' ' HB3' ' A' ' 43' ' ' LEU . 9.2 m-85 -134.57 -174.14 3.49 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.554 0.796 . . . . 0.0 110.952 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 17.4 p -108.63 130.87 55.32 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.472 1.108 . . . . 0.0 110.424 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . 0.424 ' HB2' ' CE ' ' A' ' 17' ' ' MET . 40.6 ttt180 -49.46 -36.72 23.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 110.353 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -51.79 -64.86 0.68 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.499 1.124 . . . . 0.0 110.305 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' HIS . . . . . 0.785 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 1.8 t-80 -63.39 -46.71 85.2 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.439 1.087 . . . . 0.0 109.615 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -44.56 -60.29 2.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.115 . . . . 0.0 109.321 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' MET . . . . . 0.41 ' CE ' HG13 ' A' ' 8' ' ' VAL . 0.0 OUTLIER -51.29 -63.63 1.07 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.124 . . . . 0.0 110.973 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 2.8 tp10 -48.43 -45.2 36.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 110.264 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.623 ' CB ' ' CD1' ' A' ' 42' ' ' TYR . . . -47.54 -67.39 0.28 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 109.285 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.465 ' HB3' ' CG2' ' A' ' 8' ' ' VAL . 3.3 mt -48.86 -60.44 2.75 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.489 1.118 . . . . 0.0 109.3 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 1.9 mt -42.75 -56.46 3.18 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.455 1.097 . . . . 0.0 109.281 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.3 m-80 -57.54 -56.07 26.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.221 -179.936 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 74.3 p -70.89 -160.21 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 0.0 110.391 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 3.1 m -143.33 -48.66 0.31 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.521 1.138 . . . . 0.0 110.045 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 69.5 p -97.57 170.87 8.73 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.506 1.129 . . . . 0.0 110.449 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 2.8 ttt -63.65 -57.19 10.82 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.444 1.09 . . . . 0.0 110.981 -179.958 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -42.22 -62.12 1.02 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.443 1.089 . . . . 0.0 110.306 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 68.8 mt-30 -41.13 -48.68 3.43 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.482 1.114 . . . . 0.0 110.316 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -48.51 -56.83 7.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.476 1.11 . . . . 0.0 109.287 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.4 m -42.27 -57.91 2.37 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 0.0 110.417 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 6.8 tt0 -47.56 -61.92 1.69 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 0.0 110.289 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' TYR . . . . . 0.785 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 40.5 t80 -40.48 -46.81 2.53 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.512 1.133 . . . . 0.0 111.034 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . 0.565 ' HB3' ' CZ ' ' A' ' 21' ' ' PHE . 11.0 mt -72.81 -43.19 63.03 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.247 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 41.0 mt -59.58 -25.82 64.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.463 1.102 . . . . 0.0 109.268 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' THR . . . . . . . . . . . . . 5.2 p -89.38 -5.19 57.67 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 110.425 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' HIS . . . . . 0.657 ' CB ' ' CE1' ' A' ' 25' ' ' HIS . 4.0 t-80 -141.87 78.82 17.2 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 109.608 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.36 1.142 0 O-C-N 124.515 1.797 . . . . 0.0 111.02 -179.992 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.009 0 N-CA-C 110.976 -0.85 . . . . 0.0 110.976 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 87.3 p -67.85 143.98 55.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 0.767 . . . . 0.0 110.009 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 2.8 m -76.16 104.31 6.62 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.457 1.098 . . . . 0.0 109.989 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -125.89 82.76 0.35 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.538 1.149 . . . . 0.0 111.037 179.95 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -40.42 -58.4 1.56 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 0.751 . . . . 0.0 110.016 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 8.5 t -126.99 102.19 6.88 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.568 1.168 . . . . 0.0 110.047 179.93 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 169.34 83.51 0.05 OUTLIER Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.524 1.14 . . . . 0.0 110.967 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 1.4 p -56.83 -166.66 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.52 0.776 . . . . 0.0 109.306 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 4.9 m-20 -139.3 143.49 37.89 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.555 1.159 . . . . 0.0 109.34 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 76.6 mt-30 -80.44 -49.18 11.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.542 1.151 . . . . 0.0 110.317 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . 0.412 ' NE2' ' HG3' ' A' ' 15' ' ' GLN . 0.0 OUTLIER -38.97 -71.49 0.08 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.125 . . . . 0.0 110.303 -179.961 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . 0.468 ' HB2' ' CD1' ' A' ' 30' ' ' LEU . 0.9 OUTLIER -50.94 -50.76 57.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.473 1.108 . . . . 0.0 110.296 179.977 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.417 ' N ' HD13 ' A' ' 30' ' ' LEU . 3.3 tp -47.41 -67.83 0.24 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.52 1.137 . . . . 0.0 109.299 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -52.81 -48.12 67.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.105 . . . . 0.0 110.297 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . 0.412 ' HG3' ' NE2' ' A' ' 11' ' ' GLN . 2.3 mm-40 -47.33 -57.87 4.77 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.512 1.132 . . . . 0.0 110.233 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.44 ' O ' ' N ' ' A' ' 19' ' ' MET . 24.0 mt -64.99 -55.28 19.96 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.57 1.169 . . . . 0.0 109.344 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 1.9 mmm -42.11 -33.62 0.61 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.547 1.154 . . . . 0.0 111.05 179.935 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -63.76 -47.01 82.73 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.546 1.154 . . . . 0.0 109.315 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' MET . . . . . 0.44 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.9 OUTLIER -50.07 -29.43 8.87 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 110.945 -179.971 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 116.06 67.36 0.41 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.565 1.165 . . . . 0.0 111.01 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . 0.558 ' CZ ' ' HB3' ' A' ' 43' ' ' LEU . 11.1 m-85 -134.7 177.44 7.78 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.475 0.75 . . . . 0.0 111.004 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 13.3 p -97.92 131.26 44.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 110.41 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 17.0 ttt180 -49.09 -38.22 23.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 0.0 110.295 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 10.5 mt-10 -53.23 -62.67 1.51 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 0.0 110.281 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' HIS . . . . . 0.767 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 3.2 t-80 -59.04 -55.91 29.03 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.516 1.135 . . . . 0.0 109.574 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -42.11 -49.56 4.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 0.0 109.272 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 6.8 mmm -57.42 -62.83 1.5 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 111.049 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.6 tp10 -53.16 -40.88 64.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.107 . . . . 0.0 110.281 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.626 ' CB ' ' CD1' ' A' ' 42' ' ' TYR . . . -52.3 -70.26 0.09 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 109.285 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.468 ' CD1' ' HB2' ' A' ' 12' ' ' GLN . 4.1 mt -41.52 -65.34 0.45 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 109.271 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 1.5 mt -42.45 -57.22 2.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 109.295 -179.948 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.1 m-80 -51.06 -58.1 6.95 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.483 1.115 . . . . 0.0 109.283 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 23.8 p -73.85 -167.02 0.43 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.483 1.114 . . . . 0.0 110.399 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -134.66 -45.88 0.74 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 110.018 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 41.0 p -99.67 169.79 9.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 110.438 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 2.6 ttt -64.53 -60.11 3.53 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 111.021 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -38.91 -54.94 1.6 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.549 1.156 . . . . 0.0 110.329 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 74.4 mt-30 -49.82 -52.44 32.33 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.538 1.149 . . . . 0.0 110.298 179.946 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -42.11 -49.34 4.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.42 1.075 . . . . 0.0 109.296 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.7 m -49.22 -63.63 1.04 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.133 . . . . 0.0 110.375 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -38.86 -62.89 0.57 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 0.0 110.289 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 42' ' ' TYR . . . . . 0.767 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 45.1 t80 -38.3 -58.84 0.95 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.531 1.145 . . . . 0.0 110.957 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . 0.558 ' HB3' ' CZ ' ' A' ' 21' ' ' PHE . 4.2 mt -62.26 -45.95 90.98 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.456 1.098 . . . . 0.0 109.266 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 87.7 mt -50.53 -56.01 13.58 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.128 . . . . 0.0 109.335 -179.957 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 45' ' ' THR . . . . . . . . . . . . . 33.3 p -60.34 -45.26 94.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 110.402 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 46' ' ' HIS . . . . . 0.432 ' HB2' ' CE1' ' A' ' 25' ' ' HIS . 7.6 m80 -121.88 90.13 48.39 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.557 1.16 . . . . 0.0 109.582 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 47' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.36 1.163 0 O-C-N 124.47 1.773 . . . . 0.0 110.974 -179.983 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.008 0 N-CA-C 111.029 -0.828 . . . . 0.0 111.029 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 4.9 t 63.03 88.51 0.1 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.521 0.777 . . . . 0.0 110.026 179.955 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 93.9 p -162.04 146.94 12.79 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 109.968 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -145.7 -117.81 1.11 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.481 1.113 . . . . 0.0 110.994 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 6.8 m -76.39 149.05 36.98 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 0.768 . . . . 0.0 110.026 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -90.68 90.44 7.96 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.502 1.126 . . . . 0.0 109.991 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -170.68 160.93 33.72 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.504 1.128 . . . . 0.0 110.969 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.419 HG13 ' N ' ' A' ' 9' ' ' ASN . 1.4 p -132.25 -166.71 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.533 0.784 . . . . 0.0 109.292 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . 0.419 ' N ' HG13 ' A' ' 8' ' ' VAL . 3.5 t-20 -129.67 114.78 16.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 109.25 -179.937 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . 0.402 ' O ' ' C ' ' A' ' 11' ' ' GLN . 59.7 mt-30 -55.59 -44.27 76.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 110.274 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . 0.402 ' C ' ' O ' ' A' ' 10' ' ' GLN . 0.0 OUTLIER -38.86 -72.04 0.07 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.123 . . . . 0.0 110.291 -179.983 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . 0.455 ' CB ' HD22 ' A' ' 30' ' ' LEU . 1.3 mp0 -53.1 -53.1 55.37 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.549 1.155 . . . . 0.0 110.296 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.401 ' N ' HD11 ' A' ' 30' ' ' LEU . 2.1 tp -45.12 -66.57 0.38 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 109.355 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -55.63 -51.44 67.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 110.295 179.943 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -43.78 -58.07 2.91 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.537 1.148 . . . . 0.0 110.29 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.43 ' CD1' HD11 ' A' ' 43' ' ' LEU . 28.0 mt -62.08 -54.31 43.11 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.141 . . . . 0.0 109.308 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 2.6 mmm -43.55 -30.61 0.61 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 0.0 110.973 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 10.8 t0 -67.36 -52.05 44.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 109.313 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER -44.68 -35.86 2.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.112 . . . . 0.0 111.011 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 121.3 65.16 0.24 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.455 1.097 . . . . 0.0 110.993 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . 0.56 ' CZ ' ' HB3' ' A' ' 43' ' ' LEU . 8.3 m-85 -132.71 172.37 12.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 0.759 . . . . 0.0 111.001 179.95 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 35.2 p -90.88 130.27 36.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 110.404 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 60.9 ttt85 -47.62 -52.15 18.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.453 1.096 . . . . 0.0 110.284 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -40.64 -63.13 0.68 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.485 1.115 . . . . 0.0 110.294 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' HIS . . . . . 0.793 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 2.1 t-80 -60.79 -43.44 98.1 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 109.598 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -51.68 -50.79 59.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 0.0 109.308 -179.971 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -60.79 -57.1 14.1 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.541 1.151 . . . . 0.0 110.964 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 0.4 ' HG3' ' ND2' ' A' ' 32' ' ' ASN . 9.1 tp10 -54.74 -42.01 71.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 110.311 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.564 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -48.29 -70.37 0.09 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.114 . . . . 0.0 109.28 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.455 HD22 ' CB ' ' A' ' 12' ' ' GLN . 2.2 mt -47.84 -61.32 2.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.464 1.102 . . . . 0.0 109.296 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 3.2 mt -40.79 -60.73 1.09 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.576 1.173 . . . . 0.0 109.315 180.0 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' ASN . . . . . 0.4 ' ND2' ' HG3' ' A' ' 28' ' ' GLU . 1.3 m-80 -54.49 -53.79 49.68 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 109.343 179.957 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 68.9 p -75.12 -160.37 0.11 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 110.382 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 1.9 t -144.45 -46.38 0.25 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.507 1.13 . . . . 0.0 109.981 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 74.5 p -99.18 174.16 6.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 110.38 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 2.5 ttt -69.86 -57.08 5.49 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.512 1.132 . . . . 0.0 110.979 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -40.18 -48.55 2.56 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.475 1.109 . . . . 0.0 110.268 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 62.6 mt-30 -58.18 -51.3 70.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.535 1.147 . . . . 0.0 110.306 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -42.58 -48.2 5.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.515 1.134 . . . . 0.0 109.29 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.7 m -52.15 -64.22 0.89 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 110.381 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 3.0 tt0 -39.82 -62.6 0.69 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.45 1.094 . . . . 0.0 110.25 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 42' ' ' TYR . . . . . 0.793 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 34.5 t80 -37.86 -52.67 1.32 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.099 . . . . 0.0 111.007 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . 0.56 ' HB3' ' CZ ' ' A' ' 21' ' ' PHE . 6.4 mt -71.2 -58.16 3.81 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.119 . . . . 0.0 109.327 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 10.1 mt -40.47 -48.78 2.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.132 . . . . 0.0 109.285 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 45' ' ' THR . . . . . . . . . . . . . 30.1 p -64.99 -54.51 29.31 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 110.377 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 46' ' ' HIS . . . . . 0.57 ' HB3' ' CE1' ' A' ' 25' ' ' HIS . 1.7 t-80 -115.02 90.82 24.54 Favored Pre-proline 0 C--N 1.326 -0.452 0 O-C-N 124.506 1.129 . . . . 0.0 109.62 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 47' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo . . . . . 0 C--N 1.36 1.143 0 O-C-N 124.527 1.803 . . . . 0.0 110.996 -180.0 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.007 0 N-CA-C 110.999 -0.84 . . . . 0.0 110.999 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 84.2 p -158.2 103.1 1.8 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.527 0.781 . . . . 0.0 110.007 -179.963 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 76.6 p -56.76 154.03 9.77 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.454 1.096 . . . . 0.0 110.003 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 161.37 -71.79 0.22 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.508 1.13 . . . . 0.0 110.981 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 3.9 t -141.18 132.05 25.94 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.513 0.772 . . . . 0.0 110.029 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 48.6 m -98.92 -57.82 2.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 0.0 109.996 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 92.99 110.93 2.0 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.537 1.148 . . . . 0.0 111.012 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 1.4 p -60.61 -166.42 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.496 0.762 . . . . 0.0 109.318 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -135.9 143.28 44.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 109.306 179.95 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 39.3 mt-30 -80.43 -47.7 13.98 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.483 1.114 . . . . 0.0 110.377 179.948 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -38.9 -71.86 0.07 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 110.321 179.942 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . 0.461 ' CB ' HD21 ' A' ' 30' ' ' LEU . 1.1 mp0 -53.97 -51.76 62.85 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 110.318 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.421 ' N ' HD12 ' A' ' 30' ' ' LEU . 3.0 tp -45.49 -65.4 0.54 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 0.0 109.312 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -55.81 -52.37 64.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 110.308 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 1.9 mm-40 -40.76 -57.58 1.88 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 110.31 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.425 ' O ' ' N ' ' A' ' 19' ' ' MET . 17.8 mt -62.69 -55.72 24.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.313 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 2.8 mmm -40.76 -32.95 0.25 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.463 1.102 . . . . 0.0 110.978 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -64.7 -50.67 66.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 109.267 -179.944 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' MET . . . . . 0.425 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.4 OUTLIER -46.74 -29.19 1.79 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.538 1.149 . . . . 0.0 110.964 -179.951 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 115.37 69.61 0.46 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.508 1.13 . . . . 0.0 110.978 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . 0.568 ' CE2' ' HB3' ' A' ' 43' ' ' LEU . 6.5 m-85 -140.04 169.68 17.26 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.518 0.775 . . . . 0.0 110.992 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 71.0 p -93.54 130.03 39.55 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.509 1.131 . . . . 0.0 110.404 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 35.2 ttt-85 -50.48 -36.51 34.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 110.292 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 13.5 mt-10 -45.88 -64.29 0.78 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 0.0 110.269 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' HIS . . . . . 0.801 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 1.9 t-80 -66.28 -51.18 60.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.449 1.093 . . . . 0.0 109.597 -179.947 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -40.92 -50.39 3.25 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 109.331 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' MET . . . . . 0.409 ' CE ' HD12 ' A' ' 31' ' ' LEU . 6.5 mmm -56.74 -66.44 0.44 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.509 1.131 . . . . 0.0 111.026 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 0.404 ' HG3' ' ND2' ' A' ' 32' ' ' ASN . 9.8 tp10 -50.65 -39.26 50.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 0.0 110.262 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.642 ' CB ' ' CD1' ' A' ' 42' ' ' TYR . . . -50.79 -70.97 0.07 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 109.297 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.461 HD21 ' CB ' ' A' ' 12' ' ' GLN . 3.5 mt -44.12 -62.39 1.16 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.489 1.118 . . . . 0.0 109.297 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.409 HD12 ' CE ' ' A' ' 27' ' ' MET . 1.3 mt -40.44 -56.71 1.97 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.303 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' ASN . . . . . 0.404 ' ND2' ' HG3' ' A' ' 28' ' ' GLU . 1.5 m-80 -55.86 -56.37 21.41 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.529 1.143 . . . . 0.0 109.344 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 61.1 p -70.8 -163.33 0.08 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.479 1.112 . . . . 0.0 110.419 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 3.2 t -141.17 -48.66 0.41 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.512 1.133 . . . . 0.0 110.029 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 38.2 p -91.93 -176.36 4.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.107 . . . . 0.0 110.427 179.94 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 4.0 ttt -79.43 -54.53 5.83 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 111.042 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 2.1 mm-40 -46.38 -59.79 2.73 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.462 1.101 . . . . 0.0 110.276 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 10.8 mt-30 -39.94 -54.96 2.11 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.123 . . . . 0.0 110.306 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -41.97 -53.82 3.72 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 109.324 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.2 m -41.44 -57.91 2.05 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.466 1.104 . . . . 0.0 110.419 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -49.58 -61.49 2.08 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 110.346 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 42' ' ' TYR . . . . . 0.801 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 26.0 t80 -37.87 -40.7 0.47 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 111.052 179.957 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . 0.568 ' HB3' ' CE2' ' A' ' 21' ' ' PHE . 29.7 mt -79.98 -51.78 8.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.542 1.151 . . . . 0.0 109.271 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 11.3 mt -48.76 -41.89 33.8 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.55 1.157 . . . . 0.0 109.311 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 45' ' ' THR . . . . . . . . . . . . . 26.0 p -70.89 -37.48 73.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 110.4 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 46' ' ' HIS . . . . . 0.567 ' HB3' ' CE1' ' A' ' 25' ' ' HIS . 0.2 OUTLIER -120.75 90.47 46.36 Favored Pre-proline 0 C--N 1.325 -0.5 0 O-C-N 124.48 1.112 . . . . 0.0 109.573 -179.977 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 47' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.36 1.165 0 O-C-N 124.536 1.808 . . . . 0.0 110.99 -179.997 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.016 0 N-CA-C 110.998 -0.841 . . . . 0.0 110.998 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 12.8 p -150.62 79.47 1.33 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.497 0.763 . . . . 0.0 109.997 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 34.1 m -87.51 82.85 7.37 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.455 1.097 . . . . 0.0 109.957 -179.972 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -165.75 -116.86 0.38 Allowed Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.483 1.115 . . . . 0.0 111.007 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 52.3 m -162.76 131.11 3.93 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.545 0.791 . . . . 0.0 110.008 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -153.83 86.32 1.19 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.491 1.119 . . . . 0.0 110.04 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -112.33 -94.79 2.19 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.49 1.119 . . . . 0.0 111.03 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.456 HG13 ' CE ' ' A' ' 27' ' ' MET . 1.7 p -96.74 -168.93 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.549 0.794 . . . . 0.0 109.286 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . 0.415 ' N ' HG12 ' A' ' 8' ' ' VAL . 0.9 OUTLIER -128.0 126.07 40.64 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.101 . . . . 0.0 109.291 -179.991 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 11.4 pt20 -71.08 -38.01 72.44 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.455 1.097 . . . . 0.0 110.344 179.977 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . 0.415 ' NE2' ' HG3' ' A' ' 15' ' ' GLN . 0.0 OUTLIER -38.88 -71.91 0.07 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 0.0 110.291 179.978 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.2 mp0 -51.81 -53.78 36.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.145 . . . . 0.0 110.337 -180.0 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -41.93 -65.66 0.43 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 179.949 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -56.79 -49.53 75.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 110.335 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . 0.415 ' HG3' ' NE2' ' A' ' 11' ' ' GLN . 2.2 mm-40 -47.82 -49.52 28.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.105 . . . . 0.0 110.279 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.516 ' CD1' ' CD1' ' A' ' 43' ' ' LEU . 28.9 mt -72.46 -54.67 8.63 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.5 1.125 . . . . 0.0 109.351 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 2.8 mmm -44.97 -30.87 1.1 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 110.986 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 6.7 t70 -64.98 -48.98 72.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.447 1.092 . . . . 0.0 109.332 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -49.42 -29.03 5.83 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.541 1.15 . . . . 0.0 111.004 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 120.06 73.08 0.36 Allowed Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.537 1.148 . . . . 0.0 110.95 179.949 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . 0.563 ' CZ ' ' HB3' ' A' ' 43' ' ' LEU . 13.5 m-85 -139.48 -171.91 3.24 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.568 0.805 . . . . 0.0 110.948 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 67.6 p -118.33 133.19 56.09 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.444 1.09 . . . . 0.0 110.399 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 50.6 ttt180 -45.85 -46.06 15.43 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.557 1.16 . . . . 0.0 110.297 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -43.51 -61.83 1.26 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.108 . . . . 0.0 110.34 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' HIS . . . . . 0.778 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 3.3 t-80 -64.53 -55.76 18.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 109.542 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -40.39 -53.39 2.61 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.476 1.11 . . . . 0.0 109.302 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' MET . . . . . 0.456 ' CE ' HG13 ' A' ' 8' ' ' VAL . 0.4 OUTLIER -55.41 -60.81 2.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.433 1.083 . . . . 0.0 110.999 -179.983 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 6.4 tp10 -52.76 -43.51 65.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.117 . . . . 0.0 110.286 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.672 ' CB ' ' CD1' ' A' ' 42' ' ' TYR . . . -49.53 -69.62 0.11 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.493 1.121 . . . . 0.0 109.332 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 2.1 mt -44.38 -59.31 2.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 0.0 109.261 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 1.7 mt -46.84 -59.35 3.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 109.301 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.5 m-80 -52.32 -58.08 7.79 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.504 1.128 . . . . 0.0 109.312 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 27.4 p -70.96 -147.97 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 110.385 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 1.3 t -157.56 -44.75 0.07 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.532 1.145 . . . . 0.0 110.01 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 22.5 p -102.16 172.22 7.03 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.106 . . . . 0.0 110.397 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 4.8 ttt -66.07 -58.33 5.72 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.538 1.149 . . . . 0.0 111.01 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -40.32 -54.51 2.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 0.0 110.264 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 74.0 mt-30 -53.54 -50.68 64.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.541 1.15 . . . . 0.0 110.29 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -45.7 -50.55 13.54 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.531 1.144 . . . . 0.0 109.287 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.4 m -50.25 -58.03 6.52 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.1 . . . . 0.0 110.439 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 3.3 tt0 -46.53 -61.6 1.74 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.542 1.151 . . . . 0.0 110.262 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 42' ' ' TYR . . . . . 0.778 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 53.0 t80 -39.59 -58.03 1.37 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 111.029 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . 0.563 ' HB3' ' CZ ' ' A' ' 21' ' ' PHE . 3.5 mt -62.08 -55.52 28.21 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.481 1.113 . . . . 0.0 109.305 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 12.3 mt -43.83 -54.55 5.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 109.3 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 45' ' ' THR . . . . . . . . . . . . . 24.6 p -62.12 -49.89 74.09 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.536 1.147 . . . . 0.0 110.409 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 46' ' ' HIS . . . . . 0.516 ' O ' ' CE1' ' A' ' 25' ' ' HIS . 10.0 m80 -116.55 89.87 28.97 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.456 1.097 . . . . 0.0 109.61 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 47' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.359 1.128 0 O-C-N 124.489 1.783 . . . . 0.0 110.969 -179.96 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.041 0 N-CA-C 110.981 -0.848 . . . . 0.0 110.981 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 65.84 78.25 0.27 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.496 0.762 . . . . 0.0 109.974 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 84.1 p -160.38 78.25 0.64 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.532 1.145 . . . . 0.0 110.011 179.959 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -131.59 129.95 5.83 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.462 1.101 . . . . 0.0 110.986 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' SER . . . . . 0.442 ' O ' ' N ' ' A' ' 7' ' ' GLY . 5.0 p -178.85 146.11 0.31 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 0.777 . . . . 0.0 109.985 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 66.3 m 65.11 -75.78 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 110.014 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.442 ' N ' ' O ' ' A' ' 5' ' ' SER . . . 117.97 -104.08 1.11 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.488 1.118 . . . . 0.0 111.038 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.424 HG13 ' N ' ' A' ' 9' ' ' ASN . 1.8 p -92.39 -169.73 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.528 0.781 . . . . 0.0 109.305 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . 0.424 ' N ' HG13 ' A' ' 8' ' ' VAL . 1.4 m-80 -137.45 107.54 6.37 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.468 1.105 . . . . 0.0 109.281 -179.965 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 20.4 mt-30 -43.37 -43.47 5.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.54 1.15 . . . . 0.0 110.295 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -39.93 -72.1 0.07 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.449 1.093 . . . . 0.0 110.241 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . 0.455 ' CB ' HD21 ' A' ' 30' ' ' LEU . 0.8 OUTLIER -50.96 -50.35 58.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 110.267 -179.944 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.9 tp -45.17 -55.78 5.42 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.51 1.131 . . . . 0.0 109.283 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -60.96 -47.59 85.75 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.543 1.152 . . . . 0.0 110.316 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 2.4 mm-40 -47.02 -52.3 15.17 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.47 1.106 . . . . 0.0 110.249 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.452 ' CD1' HD11 ' A' ' 43' ' ' LEU . 16.8 mt -70.85 -59.68 2.67 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.495 1.122 . . . . 0.0 109.34 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 3.2 mmm -40.19 -34.11 0.29 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 111.001 179.953 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -65.81 -49.84 66.82 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.532 1.145 . . . . 0.0 109.29 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' MET . . . . . 0.451 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.5 OUTLIER -46.14 -28.22 1.17 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.529 1.143 . . . . 0.0 110.954 -179.965 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 113.96 65.26 0.44 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.473 1.108 . . . . 0.0 110.988 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . 0.559 ' CZ ' ' HB3' ' A' ' 43' ' ' LEU . 7.0 m-85 -132.66 175.12 9.6 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.465 0.744 . . . . 0.0 110.989 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 62.7 p -96.79 129.65 44.18 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 110.452 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 78.3 ttt180 -43.2 -52.3 5.66 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.451 1.094 . . . . 0.0 110.304 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 4.8 tt0 -39.07 -68.78 0.15 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 110.281 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' HIS . . . . . 0.793 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 3.4 t-80 -55.05 -54.01 48.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.099 . . . . 0.0 109.562 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -41.8 -60.34 1.4 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.512 1.132 . . . . 0.0 109.356 -180.0 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -52.48 -63.12 1.25 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.493 1.121 . . . . 0.0 111.009 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 0.414 ' HG3' ' ND2' ' A' ' 32' ' ' ASN . 9.7 tp10 -47.64 -43.84 26.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 0.0 110.321 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -46.97 -72.59 0.05 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 109.315 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.455 HD21 ' CB ' ' A' ' 12' ' ' GLN . 1.8 mt -45.21 -57.08 4.2 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.554 1.159 . . . . 0.0 109.283 179.962 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 5.2 mt -46.87 -42.28 17.16 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.472 1.107 . . . . 0.0 109.262 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' ASN . . . . . 0.414 ' ND2' ' HG3' ' A' ' 28' ' ' GLU . 1.0 OUTLIER -69.13 -48.28 62.82 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.529 1.143 . . . . 0.0 109.322 179.975 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 17.9 p -94.25 -144.0 0.24 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 0.0 110.41 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 40.2 m -160.28 -44.25 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.451 1.095 . . . . 0.0 110.038 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 69.8 p -90.86 161.51 15.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 110.395 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 3.3 ttt -63.8 -51.86 62.86 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.484 1.115 . . . . 0.0 110.981 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -49.33 -51.34 34.99 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.535 1.147 . . . . 0.0 110.273 -179.957 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 87.9 mt-30 -58.61 -42.72 88.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.105 . . . . 0.0 110.322 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -57.2 -48.31 79.09 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 109.292 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.5 m -50.27 -58.46 5.58 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.458 1.099 . . . . 0.0 110.407 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -42.67 -61.79 1.15 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.484 1.115 . . . . 0.0 110.282 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 42' ' ' TYR . . . . . 0.793 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 46.8 t80 -38.46 -60.27 0.82 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.142 . . . . 0.0 111.018 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . 0.559 ' HB3' ' CZ ' ' A' ' 21' ' ' PHE . 7.0 mt -59.11 -46.33 88.6 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.12 . . . . 0.0 109.353 179.935 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 66.3 mt -52.74 -56.5 15.18 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 0.0 109.296 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 45' ' ' THR . . . . . . . . . . . . . 43.0 p -59.04 -45.65 90.21 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.474 1.109 . . . . 0.0 110.415 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 46' ' ' HIS . . . . . 0.541 ' O ' ' CE1' ' A' ' 25' ' ' HIS . 48.8 m80 -122.78 90.88 49.9 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.135 . . . . 0.0 109.553 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 47' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo . . . . . 0 C--N 1.36 1.135 0 O-C-N 124.531 1.806 . . . . 0.0 110.984 179.965 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.019 0 N-CA-C 110.976 -0.849 . . . . 0.0 110.976 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -168.68 121.59 0.82 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.503 0.767 . . . . 0.0 110.001 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 29.1 t -150.16 93.96 2.07 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.455 1.097 . . . . 0.0 110.03 179.961 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 175.11 161.01 24.01 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.511 1.132 . . . . 0.0 111.013 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 38.1 m 62.81 88.06 0.1 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.521 0.777 . . . . 0.0 110.023 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -154.65 -58.84 0.11 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.44 1.087 . . . . 0.0 109.996 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -69.92 113.7 5.14 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.443 1.089 . . . . 0.0 110.991 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.4 ' CG2' ' HB3' ' A' ' 30' ' ' LEU . 1.4 p -59.33 -166.24 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.493 0.761 . . . . 0.0 109.278 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 6.8 m-80 -116.59 99.57 7.24 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.532 1.145 . . . . 0.0 109.279 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 49.9 mt-30 -44.32 -45.0 8.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.101 . . . . 0.0 110.313 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . 0.419 ' HB3' ' NE2' ' A' ' 12' ' ' GLN . 0.0 OUTLIER -39.43 -72.01 0.07 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.123 . . . . 0.0 110.324 179.983 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . 0.461 ' CB ' HD21 ' A' ' 30' ' ' LEU . 1.0 OUTLIER -49.09 -51.76 29.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 110.307 179.97 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 3.7 tp -47.15 -60.3 2.57 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.523 1.139 . . . . 0.0 109.314 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 2.5 mm-40 -60.67 -46.34 90.73 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 110.279 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . 0.418 ' HG3' ' NE2' ' A' ' 11' ' ' GLN . 67.7 mm-40 -51.44 -50.74 59.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 0.0 110.312 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 8.7 mt -69.79 -52.44 25.17 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.266 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 4.1 mmm -45.0 -32.99 1.85 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.559 1.162 . . . . 0.0 110.987 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 1.7 t70 -66.92 -51.68 52.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 109.299 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -44.88 -33.06 1.82 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.547 1.154 . . . . 0.0 110.995 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 119.45 65.04 0.28 Allowed Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.508 1.13 . . . . 0.0 111.047 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . 0.562 ' CZ ' ' HB3' ' A' ' 43' ' ' LEU . 7.9 m-85 -135.95 172.27 13.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.408 0.71 . . . . 0.0 111.03 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 7.4 p -94.97 138.61 32.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.548 1.155 . . . . 0.0 110.412 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 26.0 ttt180 -55.39 -38.93 69.54 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.518 1.136 . . . . 0.0 110.345 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -50.47 -65.37 0.57 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.531 1.145 . . . . 0.0 110.284 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' HIS . . . . . 0.789 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 3.2 t-80 -60.47 -50.3 74.13 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.474 1.109 . . . . 0.0 109.607 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -44.88 -55.3 5.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 109.242 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -54.56 -60.13 3.77 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.454 1.096 . . . . 0.0 110.973 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.0 tp10 -51.89 -40.21 60.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 110.316 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.55 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -52.71 -71.36 0.07 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.548 1.155 . . . . 0.0 109.311 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.461 HD21 ' CB ' ' A' ' 12' ' ' GLN . 2.6 mt -44.22 -61.84 1.36 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 109.296 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 2.1 mt -43.01 -60.07 1.77 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 109.316 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.3 m-80 -50.48 -58.01 6.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.468 1.105 . . . . 0.0 109.338 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 22.5 p -74.55 -141.74 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.471 1.107 . . . . 0.0 110.347 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -160.92 -44.48 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 109.968 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 33.2 p -97.28 175.41 6.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 110.366 -179.955 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 5.0 ttt -75.31 -55.64 5.5 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 111.009 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 -42.21 -53.11 4.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.512 1.133 . . . . 0.0 110.339 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 19.1 mt-30 -56.02 -55.7 29.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.555 1.16 . . . . 0.0 110.258 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -40.86 -47.69 2.98 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.557 1.161 . . . . 0.0 109.338 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.4 m -49.53 -56.73 8.83 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 110.361 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 5.1 tp10 -46.73 -61.61 1.76 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 110.289 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 42' ' ' TYR . . . . . 0.789 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 44.1 t80 -38.18 -55.05 1.34 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.46 1.1 . . . . 0.0 110.988 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . 0.562 ' HB3' ' CZ ' ' A' ' 21' ' ' PHE . 6.4 mt -64.35 -61.04 2.48 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.117 . . . . 0.0 109.284 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 7.8 mt -41.25 -53.81 3.11 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.485 1.116 . . . . 0.0 109.302 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 45' ' ' THR . . . . . . . . . . . . . 24.0 p -58.96 -54.7 44.18 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 110.403 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 46' ' ' HIS . . . . . 0.441 ' O ' ' CE1' ' A' ' 25' ' ' HIS . 9.0 m-70 -116.31 90.49 29.75 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 0.0 109.571 -179.954 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 47' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.36 1.137 0 O-C-N 124.496 1.787 . . . . 0.0 110.993 -179.996 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.945 0 N-CA-C 110.995 -0.842 . . . . 0.0 110.995 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 29.8 m -102.49 162.25 13.07 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.442 0.73 . . . . 0.0 109.999 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 38.9 m 62.22 114.98 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.122 . . . . 0.0 109.989 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 130.9 132.47 3.4 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.552 1.157 . . . . 0.0 110.993 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 28.0 t -134.27 97.52 3.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 0.77 . . . . 0.0 110.021 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 9.6 t -113.74 -52.73 2.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.125 . . . . 0.0 109.977 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 118.18 -77.16 0.29 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.48 1.112 . . . . 0.0 110.956 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.414 HG12 ' N ' ' A' ' 9' ' ' ASN . 1.4 p -132.14 -166.97 0.49 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.508 0.769 . . . . 0.0 109.285 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . 0.414 ' N ' HG12 ' A' ' 8' ' ' VAL . 0.5 OUTLIER -139.2 124.03 18.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.143 . . . . 0.0 109.278 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 66.3 mt-30 -59.3 -43.89 92.57 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.463 1.102 . . . . 0.0 110.324 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . 0.42 ' NE2' ' HG3' ' A' ' 15' ' ' GLN . 0.0 OUTLIER -38.82 -72.02 0.07 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 110.336 179.991 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . 0.459 ' CB ' HD22 ' A' ' 30' ' ' LEU . 1.0 OUTLIER -52.34 -50.75 61.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.12 . . . . 0.0 110.308 179.978 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -46.81 -61.79 1.69 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.543 1.152 . . . . 0.0 109.339 179.949 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -58.94 -47.14 86.13 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 0.0 110.268 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . 0.42 ' HG3' ' NE2' ' A' ' 11' ' ' GLN . 65.9 mm-40 -48.83 -59.0 3.93 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.468 1.105 . . . . 0.0 110.343 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 42.6 mt -61.33 -54.81 39.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.426 1.079 . . . . 0.0 109.309 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 2.3 mmm -46.03 -31.59 2.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.116 . . . . 0.0 110.968 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 7.1 t0 -65.14 -46.13 82.19 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.488 1.118 . . . . 0.0 109.321 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -52.52 -27.21 15.49 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.559 1.162 . . . . 0.0 110.988 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 114.53 71.12 0.52 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.524 1.14 . . . . 0.0 110.997 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . 0.566 ' CZ ' ' HB3' ' A' ' 43' ' ' LEU . 8.8 m-85 -138.4 175.63 9.4 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 0.744 . . . . 0.0 110.995 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 44.2 p -94.6 132.88 38.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.541 1.151 . . . . 0.0 110.455 179.961 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 42.2 ttt-85 -50.87 -40.86 57.45 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.535 1.147 . . . . 0.0 110.322 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 8.2 tt0 -52.66 -59.88 3.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.123 . . . . 0.0 110.297 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' HIS . . . . . 0.791 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 3.0 t-80 -62.32 -46.78 87.2 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 0.0 109.583 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -47.92 -50.64 26.26 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.501 1.125 . . . . 0.0 109.313 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -59.38 -58.82 6.93 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.463 1.102 . . . . 0.0 111.018 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 7.1 tp10 -54.32 -37.34 64.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.535 1.147 . . . . 0.0 110.332 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.566 ' HB1' ' CD1' ' A' ' 42' ' ' TYR . . . -52.1 -71.66 0.06 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.445 1.091 . . . . 0.0 109.322 179.934 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.459 HD22 ' CB ' ' A' ' 12' ' ' GLN . 2.2 mt -48.79 -55.52 11.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.462 1.101 . . . . 0.0 109.289 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 4.5 mt -43.88 -59.0 2.45 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 0.0 109.353 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.2 m-80 -56.96 -53.9 52.72 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.282 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 73.0 p -75.41 -157.78 0.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.101 . . . . 0.0 110.359 -179.964 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 5.7 m -145.62 -50.42 0.24 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.133 . . . . 0.0 109.996 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 69.2 p -93.33 174.31 7.28 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.515 1.134 . . . . 0.0 110.444 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 3.1 ttt -66.53 -59.5 3.58 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 110.985 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -41.69 -64.66 0.54 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.49 1.119 . . . . 0.0 110.242 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 62.8 mt-30 -39.78 -51.2 2.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 110.32 -179.952 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -45.24 -55.44 5.85 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.13 . . . . 0.0 109.286 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.4 m -44.78 -54.01 6.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 110.371 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -45.69 -60.44 2.21 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.137 . . . . 0.0 110.326 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 42' ' ' TYR . . . . . 0.791 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 45.6 t80 -41.26 -56.79 2.31 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 0.0 111.042 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . 0.566 ' HB3' ' CZ ' ' A' ' 21' ' ' PHE . 4.3 mt -64.24 -58.48 6.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.461 1.101 . . . . 0.0 109.281 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 26.2 mt -41.94 -51.37 4.4 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.141 . . . . 0.0 109.291 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 45' ' ' THR . . . . . . . . . . . . . 39.6 p -64.4 -50.58 67.07 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.527 1.142 . . . . 0.0 110.397 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 46' ' ' HIS . . . . . 0.503 ' O ' ' CE1' ' A' ' 25' ' ' HIS . 22.8 m80 -119.04 90.61 41.73 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 109.567 -179.941 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 47' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.36 1.135 0 O-C-N 124.528 1.804 . . . . 0.0 110.964 179.999 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.024 0 N-CA-C 110.981 -0.847 . . . . 0.0 110.981 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 57.7 m -159.24 130.84 6.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 0.765 . . . . 0.0 110.004 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -115.83 138.03 51.53 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 0.0 110.018 179.953 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 170.55 163.73 25.08 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.525 1.141 . . . . 0.0 110.997 -179.952 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 83.2 p -174.18 141.2 0.73 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.571 0.807 . . . . 0.0 110.006 179.946 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 3.9 t -149.94 146.13 26.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.111 . . . . 0.0 109.982 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 79.01 93.85 0.31 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.482 1.114 . . . . 0.0 111.027 -179.966 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 1.2 p -66.33 -164.93 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.469 0.746 . . . . 0.0 109.29 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 1.1 m-80 -124.85 115.38 20.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 109.285 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 59.3 mt-30 -57.49 -46.03 84.21 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.464 1.102 . . . . 0.0 110.292 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . 0.411 ' NE2' ' HG3' ' A' ' 15' ' ' GLN . 0.0 OUTLIER -38.8 -72.04 0.07 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 110.336 179.997 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . 0.458 ' CB ' HD11 ' A' ' 30' ' ' LEU . 1.8 mp0 -49.75 -51.26 40.36 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.11 . . . . 0.0 110.279 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.1 tp -48.4 -63.54 1.05 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 0.0 109.272 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -57.41 -47.7 81.04 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.458 1.099 . . . . 0.0 110.297 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . 0.411 ' HG3' ' NE2' ' A' ' 11' ' ' GLN . 71.2 mm-40 -49.61 -58.39 5.34 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.511 1.132 . . . . 0.0 110.355 179.955 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.45 ' CD1' ' CD1' ' A' ' 43' ' ' LEU . 41.4 mt -61.91 -54.18 45.42 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.516 1.135 . . . . 0.0 109.333 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 2.5 mmm -45.97 -29.95 1.62 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.123 . . . . 0.0 110.957 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -70.4 -48.54 55.64 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.515 1.134 . . . . 0.0 109.3 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -47.68 -31.43 4.65 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.127 . . . . 0.0 110.987 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 118.81 64.9 0.3 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.483 1.114 . . . . 0.0 111.02 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . 0.559 ' CZ ' ' HB3' ' A' ' 43' ' ' LEU . 8.2 m-85 -133.52 172.58 12.54 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.473 0.749 . . . . 0.0 111.028 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 36.1 p -93.28 129.82 39.23 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 110.408 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 20.6 ttt180 -45.2 -54.9 6.36 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.142 . . . . 0.0 110.256 -179.95 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -39.28 -65.57 0.36 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.546 1.154 . . . . 0.0 110.316 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' HIS . . . . . 0.789 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 2.7 t-80 -57.05 -49.43 75.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 109.629 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -44.97 -56.95 4.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 0.0 109.285 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.1 -50.42 71.08 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.132 . . . . 0.0 110.978 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 0.413 ' HG3' ' ND2' ' A' ' 32' ' ' ASN . 7.9 tp10 -57.8 -41.08 81.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 110.287 -179.935 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.562 ' HB1' ' CD1' ' A' ' 42' ' ' TYR . . . -51.12 -71.76 0.06 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.467 1.104 . . . . 0.0 109.281 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.458 HD11 ' CB ' ' A' ' 12' ' ' GLN . 2.6 mt -44.88 -61.17 1.71 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.091 . . . . 0.0 109.298 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 4.6 mt -41.96 -63.11 0.78 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.554 1.159 . . . . 0.0 109.318 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' ASN . . . . . 0.413 ' ND2' ' HG3' ' A' ' 28' ' ' GLU . 1.3 m-80 -50.75 -57.99 7.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.136 . . . . 0.0 109.281 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' THR . . . . . 0.423 ' HB ' ' CB ' ' A' ' 38' ' ' GLN . 65.3 p -72.62 -151.03 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.466 1.104 . . . . 0.0 110.395 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 6.6 t -151.93 -45.87 0.11 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 110.017 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 71.1 p -98.61 176.36 5.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.134 . . . . 0.0 110.426 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 4.0 ttt -71.17 -53.44 14.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.573 1.171 . . . . 0.0 111.031 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 2.9 tt0 -45.75 -52.15 11.49 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.552 1.158 . . . . 0.0 110.295 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 38' ' ' GLN . . . . . 0.423 ' CB ' ' HB ' ' A' ' 33' ' ' THR . 52.0 mt-30 -54.79 -57.1 12.9 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.141 . . . . 0.0 110.304 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -40.58 -49.94 2.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.455 1.097 . . . . 0.0 109.294 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.5 m -48.56 -58.1 5.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 0.0 110.383 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -44.18 -62.15 1.25 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 110.307 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 42' ' ' TYR . . . . . 0.789 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 45.9 t80 -37.84 -54.92 1.23 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 0.0 111.004 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . 0.559 ' HB3' ' CZ ' ' A' ' 21' ' ' PHE . 5.6 mt -66.05 -50.49 63.97 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.118 . . . . 0.0 109.317 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 65.5 mt -46.51 -56.65 5.66 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 0.0 109.297 -179.96 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 45' ' ' THR . . . . . . . . . . . . . 30.0 p -62.93 -49.71 73.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.466 1.104 . . . . 0.0 110.387 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 46' ' ' HIS . . . . . 0.529 ' O ' ' CE1' ' A' ' 25' ' ' HIS . 4.4 m80 -116.3 90.89 31.04 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 0.0 109.605 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 47' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo . . . . . 0 C--N 1.36 1.132 0 O-C-N 124.472 1.775 . . . . 0.0 110.977 -179.982 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.958 0 N-CA-C 110.973 -0.851 . . . . 0.0 110.973 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 35.7 t -65.23 97.38 0.26 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.459 0.741 . . . . 0.0 110.002 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 19.4 p -124.44 152.97 42.64 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.472 1.107 . . . . 0.0 110.032 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -111.98 139.55 15.67 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.498 1.124 . . . . 0.0 111.055 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -60.23 99.98 0.09 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 0.759 . . . . 0.0 109.994 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 68.9 m -82.56 84.94 7.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 109.998 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 154.53 115.99 0.57 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.494 1.122 . . . . 0.0 110.965 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.454 HG22 ' CB ' ' A' ' 30' ' ' LEU . 1.4 p -59.27 -166.36 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.491 0.759 . . . . 0.0 109.301 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -150.92 133.66 15.75 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.314 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 1.4 mt-30 -66.08 -49.74 66.56 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 110.273 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -42.98 -72.06 0.07 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 1.109 . . . . 0.0 110.339 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . 0.463 ' CB ' HD21 ' A' ' 30' ' ' LEU . 0.8 OUTLIER -51.83 -49.11 63.48 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.104 . . . . 0.0 110.251 179.999 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 3.2 tp -47.59 -61.73 1.79 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 109.326 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -57.52 -46.34 83.93 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.546 1.154 . . . . 0.0 110.313 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 1.9 mm-40 -46.01 -55.16 7.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.543 1.152 . . . . 0.0 110.357 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.446 ' CD1' HD13 ' A' ' 43' ' ' LEU . 15.4 mt -68.77 -56.94 6.44 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.481 1.113 . . . . 0.0 109.272 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 3.6 mmm -42.94 -27.25 0.18 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.458 1.099 . . . . 0.0 110.98 179.951 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -69.43 -47.18 64.87 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.127 . . . . 0.0 109.312 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' MET . . . . . 0.443 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.6 OUTLIER -50.02 -31.42 12.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 110.998 179.967 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 116.69 68.17 0.4 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.502 1.126 . . . . 0.0 110.946 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . 0.549 ' CZ ' ' HB3' ' A' ' 43' ' ' LEU . 7.1 m-85 -135.54 173.18 12.0 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.474 0.75 . . . . 0.0 110.985 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 48.5 p -90.33 129.7 36.52 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 0.0 110.394 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 28.6 ttt180 -50.75 -38.33 47.13 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 110.306 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -49.41 -66.04 0.46 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.441 1.088 . . . . 0.0 110.306 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' HIS . . . . . 0.796 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 1.8 t-80 -58.97 -50.26 74.73 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.123 . . . . 0.0 109.609 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -43.23 -57.23 3.07 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.492 1.12 . . . . 0.0 109.29 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 10.0 mmm -51.61 -64.92 0.66 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 110.982 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.4 tp10 -49.88 -41.92 46.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 110.263 -179.96 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -47.46 -70.95 0.08 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.284 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.463 HD21 ' CB ' ' A' ' 12' ' ' GLN . 2.2 mt -46.91 -61.72 1.73 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.521 1.138 . . . . 0.0 109.296 -179.949 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 1.5 mt -40.9 -53.89 2.82 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.449 1.093 . . . . 0.0 109.273 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.4 m-80 -60.76 -56.41 21.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 109.328 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 50.7 p -71.03 -154.68 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.475 1.109 . . . . 0.0 110.392 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 7.6 t -150.84 -46.13 0.12 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 110.0 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 64.6 p -98.25 170.37 8.93 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.446 1.091 . . . . 0.0 110.431 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 2.5 ttt -67.2 -57.13 7.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.463 1.102 . . . . 0.0 110.986 -179.958 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 43.2 tt0 -43.18 -49.53 6.48 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.452 1.095 . . . . 0.0 110.258 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 77.6 mt-30 -53.3 -56.31 17.64 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.142 . . . . 0.0 110.291 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . 0.442 ' HB2' ' CD1' ' A' ' 16' ' ' LEU . . . -40.39 -50.03 2.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.468 1.105 . . . . 0.0 109.321 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.4 m -47.95 -57.41 5.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 110.394 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -46.88 -61.98 1.61 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.454 1.096 . . . . 0.0 110.311 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 42' ' ' TYR . . . . . 0.796 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 32.6 t80 -37.77 -47.99 1.05 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 0.0 110.969 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . 0.549 ' HB3' ' CZ ' ' A' ' 21' ' ' PHE . 19.1 mt -73.54 -48.79 30.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 109.324 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 96.5 mt -49.78 -55.7 13.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 109.301 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 45' ' ' THR . . . . . . . . . . . . . 32.7 p -59.53 -53.03 62.81 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.537 1.148 . . . . 0.0 110.4 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 46' ' ' HIS . . . . . 0.565 ' HB3' ' CE1' ' A' ' 25' ' ' HIS . 0.3 OUTLIER -117.46 90.85 36.09 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.468 1.105 . . . . 0.0 109.578 -179.997 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 47' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.36 1.144 0 O-C-N 124.467 1.772 . . . . 0.0 111.03 179.968 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.987 0 N-CA-C 111.048 -0.821 . . . . 0.0 111.048 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 31.6 m -84.44 142.74 29.87 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 0.768 . . . . 0.0 110.005 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -151.56 99.77 2.64 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.495 1.122 . . . . 0.0 109.989 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -179.32 -137.48 2.95 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.504 1.127 . . . . 0.0 110.964 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 5.1 m -46.68 -58.53 3.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.558 0.799 . . . . 0.0 109.981 -179.976 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 11.0 m -142.29 146.98 35.66 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.466 1.104 . . . . 0.0 110.015 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -141.83 128.8 3.72 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.473 1.108 . . . . 0.0 111.0 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 1.4 p -91.5 -167.09 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.535 0.786 . . . . 0.0 109.317 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 2.9 m-80 -136.89 110.85 8.23 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.52 1.138 . . . . 0.0 109.308 179.951 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 63.2 mt-30 -52.23 -48.0 65.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.481 1.113 . . . . 0.0 110.315 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -39.45 -72.09 0.07 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 110.281 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -51.36 -51.52 53.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 0.0 110.318 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -44.41 -59.92 2.19 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 109.308 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 1.4 mm-40 -57.21 -45.7 83.59 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.456 1.097 . . . . 0.0 110.278 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . 0.404 ' NE2' ' HE2' ' A' ' 36' ' ' MET . 2.4 mm-40 -48.48 -60.15 2.92 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.504 1.128 . . . . 0.0 110.289 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.449 ' CD1' HD11 ' A' ' 43' ' ' LEU . 20.0 mt -61.85 -51.69 67.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.541 1.151 . . . . 0.0 109.312 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 7.2 mmm -45.66 -29.44 1.24 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.468 1.105 . . . . 0.0 110.948 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 2.7 t0 -71.62 -50.16 33.4 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.511 1.132 . . . . 0.0 109.25 -179.963 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -45.49 -31.36 1.73 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 1.153 . . . . 0.0 110.998 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 116.28 61.56 0.34 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.509 1.131 . . . . 0.0 110.99 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . 0.559 ' CZ ' ' HB3' ' A' ' 43' ' ' LEU . 7.0 m-85 -129.61 174.58 9.54 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.495 0.762 . . . . 0.0 111.02 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 7.4 p -92.54 136.93 32.8 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.512 1.132 . . . . 0.0 110.436 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 19.9 ttt180 -54.16 -50.34 67.23 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 110.282 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 24.1 mt-10 -42.69 -67.57 0.26 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.547 1.155 . . . . 0.0 110.31 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' HIS . . . . . 0.789 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 3.5 t-80 -56.73 -49.45 75.16 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.531 1.144 . . . . 0.0 109.615 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -44.78 -57.57 3.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.47 1.106 . . . . 0.0 109.289 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' MET . . . . . 0.4 ' CE ' HD11 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -52.76 -55.28 23.98 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.485 1.115 . . . . 0.0 111.001 179.999 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 18.3 tp10 -56.23 -40.08 73.55 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.519 1.137 . . . . 0.0 110.312 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.545 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -49.93 -70.54 0.08 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.109 . . . . 0.0 109.337 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 1.9 mt -48.8 -57.65 6.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.502 1.126 . . . . 0.0 109.266 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.4 HD11 ' CE ' ' A' ' 27' ' ' MET . 2.5 mt -43.29 -58.76 2.38 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.497 1.123 . . . . 0.0 109.292 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.4 m-80 -57.01 -57.1 14.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 109.272 -179.957 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 79.2 p -69.57 -162.13 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.535 1.147 . . . . 0.0 110.376 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -138.93 -50.33 0.53 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.15 . . . . 0.0 110.021 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 76.4 p -96.0 -179.39 4.67 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.137 . . . . 0.0 110.407 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 36' ' ' MET . . . . . 0.404 ' HE2' ' NE2' ' A' ' 15' ' ' GLN . 3.7 ttt -72.5 -57.24 4.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 110.973 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -42.74 -62.98 0.86 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.11 . . . . 0.0 110.294 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 12.5 mt-30 -41.64 -53.7 3.47 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 110.314 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -42.46 -52.69 4.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 109.287 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.4 m -45.7 -54.91 7.11 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.113 . . . . 0.0 110.4 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -46.2 -62.19 1.45 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.142 . . . . 0.0 110.307 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 42' ' ' TYR . . . . . 0.789 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 46.1 t80 -38.17 -55.98 1.24 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.472 1.108 . . . . 0.0 111.027 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . 0.559 ' HB3' ' CZ ' ' A' ' 21' ' ' PHE . 6.0 mt -64.93 -51.81 59.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.13 . . . . 0.0 109.34 179.948 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 30.8 mt -45.06 -51.91 9.58 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.448 1.092 . . . . 0.0 109.287 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 45' ' ' THR . . . . . . . . . . . . . 40.3 p -66.01 -51.19 60.59 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.434 1.084 . . . . 0.0 110.382 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 46' ' ' HIS . . . . . 0.443 ' O ' ' CE1' ' A' ' 25' ' ' HIS . 0.7 OUTLIER -115.46 89.95 23.8 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.482 1.114 . . . . 0.0 109.574 -179.967 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 47' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo . . . . . 0 C--N 1.36 1.142 0 O-C-N 124.545 1.813 . . . . 0.0 110.984 -179.976 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.988 0 N-CA-C 111.006 -0.838 . . . . 0.0 111.006 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 4.2 m -106.49 117.09 33.13 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 0.775 . . . . 0.0 110.011 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -134.08 125.45 28.04 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 110.02 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 152.79 -108.88 0.39 Allowed Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.49 1.119 . . . . 0.0 110.995 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -163.61 -58.94 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 0.752 . . . . 0.0 109.973 -179.97 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 42.4 p -134.88 150.64 50.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.501 1.126 . . . . 0.0 109.96 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 178.79 144.6 5.76 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.493 1.12 . . . . 0.0 110.999 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.441 HG23 ' CB ' ' A' ' 30' ' ' LEU . 2.1 p -87.92 -170.61 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.462 0.743 . . . . 0.0 109.289 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . 0.425 ' N ' HG12 ' A' ' 8' ' ' VAL . 0.2 OUTLIER -156.13 116.31 3.67 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.507 1.129 . . . . 0.0 109.295 179.995 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -44.01 -46.3 8.31 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.451 1.094 . . . . 0.0 110.303 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -40.03 -72.0 0.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.12 . . . . 0.0 110.327 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -53.76 -52.52 59.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 110.3 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.9 tp -44.19 -42.87 6.75 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.521 1.138 . . . . 0.0 109.304 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -64.06 -59.92 3.87 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.51 1.131 . . . . 0.0 110.286 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . 0.406 ' CG ' ' HE1' ' A' ' 36' ' ' MET . 39.1 mm-40 -45.45 -44.14 12.01 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.503 1.127 . . . . 0.0 110.318 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 60.3 mt -67.18 -58.02 5.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 109.339 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -48.33 -31.85 6.62 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.505 1.128 . . . . 0.0 111.002 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -68.0 -54.51 17.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.45 1.094 . . . . 0.0 109.283 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -43.28 -27.72 0.26 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.456 1.097 . . . . 0.0 110.984 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 111.29 69.1 0.57 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.522 1.139 . . . . 0.0 110.997 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . 0.568 ' CZ ' ' HB3' ' A' ' 43' ' ' LEU . 6.1 m-85 -137.61 -172.7 3.29 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.499 0.764 . . . . 0.0 110.967 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 27.9 p -111.73 134.63 53.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.104 . . . . 0.0 110.405 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 41.0 ttt180 -49.98 -38.69 38.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.104 . . . . 0.0 110.285 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -48.96 -65.45 0.57 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 110.277 -179.949 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' HIS . . . . . 0.799 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 2.1 t-80 -62.31 -54.69 36.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 109.581 -179.97 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -40.4 -50.15 2.85 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.436 1.085 . . . . 0.0 109.326 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 21.5 mmm -57.97 -63.23 1.33 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.479 1.112 . . . . 0.0 110.97 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 0.402 ' HG3' ' ND2' ' A' ' 32' ' ' ASN . 20.5 tp10 -51.96 -39.94 60.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.548 1.155 . . . . 0.0 110.331 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -49.96 -70.86 0.08 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.477 1.111 . . . . 0.0 109.316 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.441 ' CB ' HG23 ' A' ' 8' ' ' VAL . 2.2 mt -47.42 -61.8 1.74 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 109.327 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 1.8 mt -40.57 -55.2 2.38 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.439 1.087 . . . . 0.0 109.309 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' ASN . . . . . 0.402 ' ND2' ' HG3' ' A' ' 28' ' ' GLU . 1.1 m-80 -58.16 -55.04 40.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.541 1.151 . . . . 0.0 109.295 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 74.6 p -74.6 -162.12 0.15 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.552 1.157 . . . . 0.0 110.41 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 2.6 t -137.2 -47.04 0.57 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 109.978 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 81.0 p -99.82 170.82 8.27 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.476 1.11 . . . . 0.0 110.427 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 36' ' ' MET . . . . . 0.406 ' HE1' ' CG ' ' A' ' 15' ' ' GLN . 4.1 ttt -63.4 -58.76 6.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.546 1.154 . . . . 0.0 111.017 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -40.01 -59.73 1.17 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.458 1.099 . . . . 0.0 110.264 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 66.8 mt-30 -45.11 -49.66 11.65 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.476 1.11 . . . . 0.0 110.291 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -46.83 -44.7 19.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 109.255 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.5 m -53.47 -60.06 3.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 110.395 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 7.0 tt0 -42.3 -60.71 1.39 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.487 1.117 . . . . 0.0 110.279 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 42' ' ' TYR . . . . . 0.799 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 42.6 t80 -40.46 -52.82 2.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.512 1.132 . . . . 0.0 111.015 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . 0.568 ' HB3' ' CZ ' ' A' ' 21' ' ' PHE . 4.7 mt -68.36 -42.79 78.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.529 1.143 . . . . 0.0 109.283 -179.949 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 71.7 mt -54.92 -47.58 74.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.54 1.15 . . . . 0.0 109.323 179.953 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 45' ' ' THR . . . . . . . . . . . . . 29.4 p -67.01 -33.07 74.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 110.398 179.975 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 46' ' ' HIS . . . . . 0.57 ' HB3' ' CE1' ' A' ' 25' ' ' HIS . 1.7 t60 -138.48 90.85 12.78 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.5 1.125 . . . . 0.0 109.617 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 47' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.361 1.186 0 O-C-N 124.515 1.797 . . . . 0.0 111.016 -179.979 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.017 0 N-CA-C 111.017 -0.833 . . . . 0.0 111.017 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 19.3 m -151.75 144.46 24.31 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.556 0.798 . . . . 0.0 110.019 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 2.0 m -82.78 142.99 31.15 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.979 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 71.96 147.25 0.62 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.497 1.123 . . . . 0.0 111.013 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 6.4 m -159.9 100.51 1.42 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 0.779 . . . . 0.0 109.984 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 6.1 m -131.68 168.43 17.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.446 1.091 . . . . 0.0 110.033 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 167.18 119.91 0.5 Allowed Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.525 1.141 . . . . 0.0 111.013 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.451 ' CG2' ' HB3' ' A' ' 30' ' ' LEU . 1.9 p -121.4 -169.89 0.56 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.536 0.786 . . . . 0.0 109.325 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . 0.419 ' N ' HG11 ' A' ' 8' ' ' VAL . 0.8 OUTLIER -131.56 103.95 6.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 0.0 109.288 179.986 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 85.8 mt-30 -40.4 -42.11 1.52 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.446 1.091 . . . . 0.0 110.313 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . 0.411 ' HB3' ' NE2' ' A' ' 12' ' ' GLN . 0.0 OUTLIER -38.81 -72.03 0.07 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.141 . . . . 0.0 110.307 179.983 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . 0.467 ' CB ' HD23 ' A' ' 30' ' ' LEU . 1.0 OUTLIER -50.98 -53.35 33.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.148 . . . . 0.0 110.32 179.951 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.414 ' N ' HD11 ' A' ' 30' ' ' LEU . 1.0 OUTLIER -45.49 -58.0 3.7 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.488 1.117 . . . . 0.0 109.333 179.985 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -60.1 -48.48 81.53 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 110.286 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 64.7 mm-40 -50.62 -53.51 30.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.456 1.098 . . . . 0.0 110.341 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 16.5 mt -65.11 -57.17 9.29 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.473 1.108 . . . . 0.0 109.319 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 3.2 mmm -44.14 -31.16 0.89 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.566 1.166 . . . . 0.0 111.031 179.956 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 3.9 t70 -64.72 -51.49 62.14 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 1.129 . . . . 0.0 109.295 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -43.82 -37.23 2.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 110.984 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 121.55 66.11 0.24 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.455 1.097 . . . . 0.0 110.96 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . 0.569 ' CE2' ' HB3' ' A' ' 43' ' ' LEU . 8.2 m-85 -131.77 -178.92 5.09 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 0.771 . . . . 0.0 111.005 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 16.5 p -99.98 131.71 45.78 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.104 . . . . 0.0 110.398 179.948 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 28.8 ttt-85 -47.41 -43.3 23.53 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.455 1.097 . . . . 0.0 110.296 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -47.88 -62.14 1.61 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 110.289 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' HIS . . . . . 0.8 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 1.6 t-80 -66.62 -41.28 88.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.565 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -52.02 -54.19 32.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.452 1.095 . . . . 0.0 109.296 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -59.55 -61.2 2.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.574 1.171 . . . . 0.0 111.005 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 0.415 ' HG3' ' ND2' ' A' ' 32' ' ' ASN . 27.9 tt0 -50.19 -47.37 54.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.547 1.155 . . . . 0.0 110.32 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -42.07 -69.52 0.13 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.103 . . . . 0.0 109.308 179.95 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.467 HD23 ' CB ' ' A' ' 12' ' ' GLN . 2.6 mt -44.82 -63.64 0.87 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 109.26 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 1.3 mt -41.52 -55.81 2.74 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.535 1.147 . . . . 0.0 109.337 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' ASN . . . . . 0.415 ' ND2' ' HG3' ' A' ' 28' ' ' GLU . 1.2 m-80 -50.6 -48.32 57.87 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 109.292 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 19.3 p -92.88 -161.13 0.81 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.471 1.107 . . . . 0.0 110.41 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 7.6 t -138.44 -46.55 0.51 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 110.005 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 67.2 p -91.6 172.4 8.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.094 . . . . 0.0 110.397 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 3.9 ttt -70.15 -62.3 1.44 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 110.979 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 4.8 mt-10 -40.25 -53.72 2.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 110.266 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 76.3 mt-30 -48.58 -57.74 5.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.128 . . . . 0.0 110.279 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -41.81 -57.68 2.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 109.295 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.3 m -38.77 -53.06 1.7 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.531 1.145 . . . . 0.0 110.371 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 14.9 tt0 -47.27 -64.27 0.83 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 110.263 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 42' ' ' TYR . . . . . 0.8 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 39.7 t80 -37.99 -52.36 1.37 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.136 . . . . 0.0 110.972 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . 0.569 ' HB3' ' CE2' ' A' ' 21' ' ' PHE . 12.0 mt -67.43 -61.44 1.9 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.444 1.09 . . . . 0.0 109.298 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 60.4 mt -40.96 -51.78 3.19 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.546 1.154 . . . . 0.0 109.264 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 45' ' ' THR . . . . . . . . . . . . . 20.6 p -59.13 -54.94 41.3 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.124 . . . . 0.0 110.359 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 46' ' ' HIS . . . . . 0.562 ' HB3' ' CE1' ' A' ' 25' ' ' HIS . 42.5 t-80 -115.74 90.89 28.28 Favored Pre-proline 0 C--N 1.324 -0.523 0 O-C-N 124.547 1.155 . . . . 0.0 109.65 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 47' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.359 1.131 0 O-C-N 124.465 1.771 . . . . 0.0 110.953 -179.958 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.021 0 N-CA-C 110.996 -0.842 . . . . 0.0 110.996 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 57.2 p -102.88 122.93 45.55 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.541 0.789 . . . . 0.0 109.941 -179.969 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.6 t -157.14 150.35 23.88 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 109.98 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 120.53 -149.81 17.5 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.508 1.13 . . . . 0.0 111.008 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -147.82 103.06 3.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 0.763 . . . . 0.0 110.026 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 42.04 78.65 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 110.032 -179.933 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 46.99 -117.08 2.83 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.523 1.139 . . . . 0.0 110.967 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.439 HG22 ' CB ' ' A' ' 30' ' ' LEU . 1.9 p -67.3 -169.24 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.495 0.762 . . . . 0.0 109.274 -179.946 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 5.2 m-80 -152.89 108.8 3.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 109.347 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 72.1 mt-30 -43.03 -52.66 5.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 110.283 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -38.93 -71.96 0.07 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.541 1.151 . . . . 0.0 110.251 -179.958 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . 0.465 ' CB ' HD22 ' A' ' 30' ' ' LEU . 0.9 OUTLIER -52.33 -52.58 52.42 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 0.0 110.326 -179.964 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.1 tp -43.02 -45.63 5.21 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 109.291 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -62.89 -56.29 18.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 110.266 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . 0.513 ' CB ' ' CE ' ' A' ' 36' ' ' MET . 2.7 mm100 -49.81 -44.08 49.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.123 . . . . 0.0 110.31 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.437 HD11 ' CD1' ' A' ' 43' ' ' LEU . 23.5 mt -67.85 -57.51 6.15 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.136 . . . . 0.0 109.313 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 3.3 mmm -50.73 -27.21 6.65 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.15 . . . . 0.0 110.975 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -72.16 -52.75 15.14 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.482 1.114 . . . . 0.0 109.287 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 2.1 mtm -45.49 -28.58 0.94 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.492 1.12 . . . . 0.0 111.013 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 113.96 67.83 0.48 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.498 1.124 . . . . 0.0 110.967 179.974 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . 0.567 ' CZ ' ' HB3' ' A' ' 43' ' ' LEU . 7.0 m-85 -137.3 174.99 10.01 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 0.772 . . . . 0.0 111.029 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 71.9 p -97.47 129.75 44.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 110.405 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 20.0 ttt180 -48.73 -38.48 21.71 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 110.29 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 3.6 tt0 -51.81 -64.8 0.7 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 0.0 110.317 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' HIS . . . . . 0.795 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 6.5 t-80 -61.95 -45.64 92.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 109.617 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -47.22 -64.5 0.77 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 109.299 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 7.1 mmm -42.74 -57.94 2.54 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.155 . . . . 0.0 110.996 -179.963 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 0.421 ' HG3' ' ND2' ' A' ' 32' ' ' ASN . 3.4 tp10 -57.9 -40.86 81.35 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 110.305 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.559 ' HB3' ' CD1' ' A' ' 42' ' ' TYR . . . -50.78 -67.94 0.21 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.535 1.147 . . . . 0.0 109.326 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.465 HD22 ' CB ' ' A' ' 12' ' ' GLN . 3.6 mt -47.16 -63.91 0.92 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.56 1.163 . . . . 0.0 109.334 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 2.5 mt -40.38 -58.69 1.48 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.507 1.129 . . . . 0.0 109.295 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' ASN . . . . . 0.421 ' ND2' ' HG3' ' A' ' 28' ' ' GLU . 1.0 OUTLIER -48.73 -54.66 14.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 0.0 109.266 -179.988 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' THR . . . . . 0.422 ' HB ' ' CB ' ' A' ' 38' ' ' GLN . 76.2 p -81.32 -161.83 0.45 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 0.0 110.39 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -137.56 -46.16 0.55 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.149 . . . . 0.0 109.986 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 74.6 p -95.66 173.11 7.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.146 . . . . 0.0 110.41 179.949 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 36' ' ' MET . . . . . 0.513 ' CE ' ' CB ' ' A' ' 15' ' ' GLN . 3.4 ttt -66.96 -58.08 5.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.554 1.159 . . . . 0.0 111.019 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . 0.435 ' O ' ' CB ' ' A' ' 40' ' ' THR . 17.4 mt-10 -42.77 -61.49 1.24 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 110.273 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 38' ' ' GLN . . . . . 0.422 ' CB ' ' HB ' ' A' ' 33' ' ' THR . 54.9 mt-30 -39.64 -57.49 1.49 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 0.0 110.295 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -41.21 -45.29 2.83 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.436 1.085 . . . . 0.0 109.303 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 40' ' ' THR . . . . . 0.435 ' CB ' ' O ' ' A' ' 37' ' ' GLU . 3.1 m -46.83 -64.39 0.78 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.138 . . . . 0.0 110.394 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 3.5 tt0 -40.52 -62.88 0.71 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.121 . . . . 0.0 110.288 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 42' ' ' TYR . . . . . 0.795 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 27.9 t80 -40.33 -62.01 0.82 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.492 1.12 . . . . 0.0 111.015 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . 0.567 ' HB3' ' CZ ' ' A' ' 21' ' ' PHE . 5.3 mt -58.62 -42.07 87.37 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 109.272 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 8.5 mt -52.44 -62.9 1.35 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.536 1.148 . . . . 0.0 109.349 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 45' ' ' THR . . . . . 0.401 ' O ' ' C ' ' A' ' 46' ' ' HIS . 40.5 p -64.99 -55.57 18.24 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.14 . . . . 0.0 110.396 179.934 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 46' ' ' HIS . . . . . 0.568 ' HB2' ' CE1' ' A' ' 25' ' ' HIS . 1.1 t60 39.06 86.19 0.14 Allowed Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.105 . . . . 0.0 109.582 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 47' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo . . . . . 0 C--N 1.36 1.166 0 O-C-N 124.518 1.799 . . . . 0.0 110.973 -179.975 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.996 0 N-CA-C 110.959 -0.856 . . . . 0.0 110.959 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -82.85 -58.75 2.75 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 0.77 . . . . 0.0 110.002 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -128.38 136.1 50.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.466 1.104 . . . . 0.0 109.983 -179.945 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -156.26 -59.8 0.01 OUTLIER Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.445 1.09 . . . . 0.0 110.999 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -161.33 116.29 2.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.541 0.789 . . . . 0.0 109.995 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 7.7 t -74.56 92.97 2.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.553 1.158 . . . . 0.0 109.99 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -118.83 106.65 1.31 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.502 1.126 . . . . 0.0 111.017 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.414 HG12 ' N ' ' A' ' 9' ' ' ASN . 1.4 p -71.19 -166.9 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.473 0.749 . . . . 0.0 109.316 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . 0.414 ' N ' HG12 ' A' ' 8' ' ' VAL . 0.8 OUTLIER -121.56 101.83 7.85 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.48 1.113 . . . . 0.0 109.321 179.967 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 20.1 mt-30 -43.7 -43.39 5.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.565 1.166 . . . . 0.0 110.32 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . 0.418 ' HB3' ' NE2' ' A' ' 12' ' ' GLN . 0.0 OUTLIER -38.85 -71.77 0.07 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 110.289 179.987 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . 0.467 ' CB ' HD23 ' A' ' 30' ' ' LEU . 1.2 mp0 -49.7 -51.71 36.46 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.553 1.158 . . . . 0.0 110.312 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 3.4 tp -47.89 -52.65 18.49 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.519 1.137 . . . . 0.0 109.286 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 1.4 mm-40 -62.18 -51.43 67.84 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.468 1.105 . . . . 0.0 110.258 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . 0.485 ' CB ' ' CE ' ' A' ' 36' ' ' MET . 13.6 mm100 -50.61 -48.58 57.83 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.523 1.139 . . . . 0.0 110.326 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 70.9 mt -69.6 -56.27 7.77 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.53 1.144 . . . . 0.0 109.259 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 5.7 mmm -46.35 -26.83 0.9 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 110.96 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 36.4 t0 -73.16 -48.09 38.36 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.523 1.139 . . . . 0.0 109.298 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 1.1 mtm -49.94 -24.44 2.55 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.497 1.123 . . . . 0.0 111.028 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 108.64 73.57 0.8 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.467 1.105 . . . . 0.0 111.053 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . 0.557 ' CZ ' ' HB3' ' A' ' 43' ' ' LEU . 5.7 m-85 -143.39 169.06 18.38 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.507 0.769 . . . . 0.0 111.058 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 76.3 p -88.63 131.18 35.08 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 110.434 179.946 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 19.6 ttt-85 -48.33 -38.71 19.79 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 0.0 110.306 -179.963 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 6.3 mt-10 -50.67 -62.82 1.37 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.498 1.123 . . . . 0.0 110.272 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' HIS . . . . . 0.803 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 1.7 t-80 -63.56 -41.75 98.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 109.619 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -52.35 -49.84 63.53 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.112 . . . . 0.0 109.297 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -63.35 -62.8 1.45 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.443 1.089 . . . . 0.0 110.999 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 0.404 ' HG3' ' ND2' ' A' ' 32' ' ' ASN . 3.3 tp10 -50.77 -38.28 47.07 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 1.129 . . . . 0.0 110.297 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.544 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -54.11 -71.16 0.08 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.557 1.161 . . . . 0.0 109.287 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.467 HD23 ' CB ' ' A' ' 12' ' ' GLN . 4.0 mt -42.74 -61.28 1.29 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 109.297 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 1.6 mt -45.87 -50.9 13.89 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.151 . . . . 0.0 109.327 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' ASN . . . . . 0.404 ' ND2' ' HG3' ' A' ' 28' ' ' GLU . 0.9 OUTLIER -54.96 -47.18 74.87 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.118 . . . . 0.0 109.331 179.969 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 21.7 p -92.04 -160.64 0.75 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 110.394 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 51.4 m -136.8 -45.83 0.59 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.482 1.114 . . . . 0.0 109.991 -179.963 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 33.7 p -95.14 173.98 7.29 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 110.368 -179.951 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 36' ' ' MET . . . . . 0.485 ' CE ' ' CB ' ' A' ' 15' ' ' GLN . 4.1 ttt -70.71 -62.15 1.5 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 111.032 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 9.2 mm-40 -38.89 -57.34 1.25 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 110.313 179.961 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 43.6 mt-30 -44.52 -55.53 5.03 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.472 1.108 . . . . 0.0 110.339 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -41.2 -53.61 3.12 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.513 1.133 . . . . 0.0 109.292 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.5 m -41.83 -60.23 1.44 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.527 1.142 . . . . 0.0 110.384 -179.943 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -41.86 -63.24 0.76 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.526 1.141 . . . . 0.0 110.364 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 42' ' ' TYR . . . . . 0.803 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 41.7 t80 -38.51 -52.96 1.6 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.109 . . . . 0.0 110.991 179.956 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . 0.557 ' HB3' ' CZ ' ' A' ' 21' ' ' PHE . 4.3 mt -67.92 -52.22 38.73 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 109.313 -179.96 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 47.0 mt -46.96 -52.97 13.37 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.435 1.084 . . . . 0.0 109.297 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 45' ' ' THR . . . . . . . . . . . . . 30.4 p -62.16 -50.26 72.56 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 110.376 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 46' ' ' HIS . . . . . 0.551 ' HB3' ' CE1' ' A' ' 25' ' ' HIS . 1.6 t60 -121.0 90.88 47.51 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.475 1.109 . . . . 0.0 109.6 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 47' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo . . . . . 0 C--N 1.361 1.185 0 O-C-N 124.447 1.762 . . . . 0.0 111.037 179.958 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.999 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 6.6 m -87.93 161.36 17.49 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.462 0.742 . . . . 0.0 110.022 179.959 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -97.55 121.36 39.36 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.558 1.161 . . . . 0.0 110.008 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -115.47 -142.25 7.62 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.458 1.099 . . . . 0.0 110.987 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -86.21 -61.13 1.81 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.455 0.738 . . . . 0.0 110.005 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -106.65 85.44 2.16 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.131 . . . . 0.0 110.028 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -108.81 168.38 13.45 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.491 1.119 . . . . 0.0 110.971 -179.954 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.418 HG13 ' N ' ' A' ' 9' ' ' ASN . 1.4 p -137.23 -167.19 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.558 0.799 . . . . 0.0 109.274 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . 0.418 ' N ' HG13 ' A' ' 8' ' ' VAL . 1.3 m-80 -125.02 112.17 16.24 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.116 . . . . 0.0 109.33 179.954 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 19.2 mt-30 -55.59 -44.73 77.22 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.443 1.089 . . . . 0.0 110.288 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -38.85 -72.07 0.07 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 110.324 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . 0.429 ' CB ' HD23 ' A' ' 30' ' ' LEU . 0.8 OUTLIER -50.39 -53.08 31.85 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.139 . . . . 0.0 110.322 179.982 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.401 ' N ' HD13 ' A' ' 30' ' ' LEU . 3.0 tp -44.23 -54.47 5.66 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.482 1.114 . . . . 0.0 109.333 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 1.2 mm-40 -62.01 -47.92 82.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.129 . . . . 0.0 110.301 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . 0.412 ' NE2' ' HE3' ' A' ' 36' ' ' MET . 1.8 mm-40 -46.12 -50.13 15.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 110.298 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.442 ' CD1' HD11 ' A' ' 43' ' ' LEU . 15.1 mt -72.63 -57.33 4.21 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.547 1.154 . . . . 0.0 109.266 -179.959 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 6.2 mmm -42.76 -28.55 0.25 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 0.0 110.971 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 3.8 t0 -70.34 -48.37 56.76 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 109.278 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' MET . . . . . 0.429 ' N ' ' O ' ' A' ' 16' ' ' LEU . 59.6 mtp -49.23 -28.27 4.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 110.992 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 114.12 71.81 0.55 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.446 1.092 . . . . 0.0 111.061 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . 0.567 ' CE2' ' HB3' ' A' ' 43' ' ' LEU . 8.7 m-85 -140.96 164.9 29.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.536 0.786 . . . . 0.0 110.997 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 39.0 p -82.66 130.64 35.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.549 1.156 . . . . 0.0 110.394 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 33.7 ttt180 -51.05 -42.32 60.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.535 1.147 . . . . 0.0 110.275 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -46.71 -65.94 0.48 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 110.29 -179.972 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' HIS . . . . . 0.795 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 1.8 t-80 -59.93 -51.28 70.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.139 . . . . 0.0 109.593 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -42.02 -58.34 2.12 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 109.345 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -52.68 -62.09 1.87 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.492 1.12 . . . . 0.0 111.006 179.925 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 15.2 tp10 -49.89 -42.06 47.07 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 110.305 -179.968 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.56 ' HB3' ' CD1' ' A' ' 42' ' ' TYR . . . -50.4 -68.03 0.21 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.57 1.169 . . . . 0.0 109.353 179.962 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.429 HD23 ' CB ' ' A' ' 12' ' ' GLN . 3.8 mt -46.81 -59.62 2.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 109.272 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 1.3 mt -44.1 -53.53 6.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.123 . . . . 0.0 109.283 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.3 m-80 -60.01 -55.73 30.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.51 1.131 . . . . 0.0 109.294 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 57.2 p -71.07 -163.29 0.08 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 0.0 110.459 179.942 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 1.3 t -137.92 -46.23 0.53 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.124 . . . . 0.0 110.013 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 70.6 p -106.04 170.72 7.74 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 0.0 110.411 179.958 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 36' ' ' MET . . . . . 0.412 ' HE3' ' NE2' ' A' ' 15' ' ' GLN . 4.0 ttt -59.46 -57.2 14.0 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 110.994 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . 0.404 ' O ' ' N ' ' A' ' 40' ' ' THR . 1.7 mt-10 -38.89 -68.46 0.16 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.1 . . . . 0.0 110.338 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 33.9 mt-30 -38.92 -54.0 1.68 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.516 1.135 . . . . 0.0 110.348 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -42.72 -48.05 5.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.122 . . . . 0.0 109.281 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 40' ' ' THR . . . . . 0.404 ' N ' ' O ' ' A' ' 37' ' ' GLU . 2.6 m -47.46 -65.54 0.55 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 0.0 110.402 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -40.86 -62.3 0.83 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 110.306 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 42' ' ' TYR . . . . . 0.795 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 24.8 t80 -37.79 -47.88 1.05 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 0.0 110.977 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . 0.567 ' HB3' ' CE2' ' A' ' 21' ' ' PHE . 25.0 mt -75.87 -54.84 6.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 109.313 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 9.3 mt -40.58 -46.16 2.46 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.565 1.166 . . . . 0.0 109.268 -179.958 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 45' ' ' THR . . . . . 0.42 ' O ' ' N ' ' A' ' 47' ' ' PRO . 20.9 p -65.17 -51.57 60.31 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.519 1.137 . . . . 0.0 110.418 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 46' ' ' HIS . . . . . 0.566 ' HB2' ' CE1' ' A' ' 25' ' ' HIS . 49.3 t60 -38.32 98.96 0.18 Allowed Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.546 1.154 . . . . 0.0 109.607 179.951 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 47' ' ' PRO . . . . . 0.42 ' N ' ' O ' ' A' ' 45' ' ' THR . 18.3 Cg_endo . . . . . 0 C--N 1.361 1.197 0 O-C-N 124.538 1.81 . . . . 0.0 110.996 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.058 0 N-CA-C 110.997 -0.841 . . . . 0.0 110.997 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 179.05 149.73 0.26 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 0.773 . . . . 0.0 110.005 179.951 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 7.7 t -43.95 142.1 1.46 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 109.966 -179.965 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -133.18 100.05 0.39 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.49 1.119 . . . . 0.0 110.96 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.3 t -114.05 105.06 12.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 0.766 . . . . 0.0 110.001 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 28.7 t 178.23 -60.09 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 109.987 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -78.64 135.77 16.4 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.465 1.103 . . . . 0.0 111.012 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.46 ' CG2' ' HB3' ' A' ' 30' ' ' LEU . 1.5 p -75.1 -167.87 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.529 0.782 . . . . 0.0 109.312 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . 0.421 ' N ' HG12 ' A' ' 8' ' ' VAL . 0.2 OUTLIER -121.88 99.77 6.63 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 0.0 109.316 179.986 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . 0.401 ' O ' ' C ' ' A' ' 11' ' ' GLN . 41.1 mt-30 -40.46 -43.0 1.73 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 110.283 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . 0.401 ' C ' ' O ' ' A' ' 10' ' ' GLN . 0.0 OUTLIER -38.91 -72.05 0.07 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.544 1.152 . . . . 0.0 110.253 -179.972 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . 0.464 ' CB ' HD11 ' A' ' 30' ' ' LEU . 1.2 mp0 -53.29 -53.38 51.7 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 110.322 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.417 ' N ' HD11 ' A' ' 30' ' ' LEU . 2.8 tp -44.28 -63.68 0.83 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 109.271 -179.957 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 2.0 mm-40 -59.79 -50.31 74.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.54 1.15 . . . . 0.0 110.325 179.952 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 1.1 mm-40 -44.7 -53.87 6.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.142 . . . . 0.0 110.291 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 9.6 mt -66.03 -54.54 24.62 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.147 . . . . 0.0 109.345 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 4.0 mmm -42.84 -28.84 0.27 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.436 1.085 . . . . 0.0 110.969 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -69.41 -51.33 37.49 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.448 1.093 . . . . 0.0 109.241 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -45.24 -35.34 3.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 110.994 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 121.4 63.6 0.23 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.5 1.125 . . . . 0.0 111.011 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . 0.57 ' CZ ' ' HB3' ' A' ' 43' ' ' LEU . 8.8 m-85 -133.23 166.31 22.78 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 0.772 . . . . 0.0 111.019 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 66.4 p -85.48 132.57 34.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 110.385 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 70.2 ttt180 -50.82 -49.77 57.91 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 110.315 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 3.2 tt0 -41.87 -65.6 0.43 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.474 1.109 . . . . 0.0 110.282 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' HIS . . . . . 0.791 ' CE1' ' CE2' ' A' ' 42' ' ' TYR . 2.5 t-80 -59.23 -49.28 78.47 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.546 1.154 . . . . 0.0 109.576 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -44.06 -56.06 4.27 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 109.289 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.84 -59.47 4.99 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.59 1.181 . . . . 0.0 110.972 -179.977 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 0.416 ' HG3' ' ND2' ' A' ' 32' ' ' ASN . 12.2 tp10 -50.51 -41.13 53.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 110.268 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.567 ' CB ' ' CD2' ' A' ' 42' ' ' TYR . . . -52.09 -73.01 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.544 1.153 . . . . 0.0 109.275 -179.943 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.464 HD11 ' CB ' ' A' ' 12' ' ' GLN . 5.0 mt -40.87 -56.94 2.09 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.466 1.104 . . . . 0.0 109.278 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 4.0 mt -49.45 -53.31 23.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.501 1.125 . . . . 0.0 109.283 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' ASN . . . . . 0.416 ' ND2' ' HG3' ' A' ' 28' ' ' GLU . 1.0 OUTLIER -54.67 -46.68 74.07 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.496 1.122 . . . . 0.0 109.286 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 17.6 p -92.32 -158.16 0.57 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.124 . . . . 0.0 110.38 -179.965 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -139.79 -46.31 0.44 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.462 1.101 . . . . 0.0 110.004 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 30.0 p -95.74 171.34 8.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 0.0 110.385 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 2.9 ttt -70.84 -56.7 5.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 110.977 -179.951 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 6.7 mt-10 -41.36 -56.24 2.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 110.286 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 31.7 mt-30 -51.41 -52.28 47.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.439 1.087 . . . . 0.0 110.317 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -45.95 -48.57 16.37 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.458 1.099 . . . . 0.0 109.323 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.2 m -45.01 -55.01 5.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.105 . . . . 0.0 110.395 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 15.8 tt0 -48.85 -58.87 4.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 110.314 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 42' ' ' TYR . . . . . 0.791 ' CE2' ' CE1' ' A' ' 25' ' ' HIS . 46.7 t80 -42.42 -44.04 3.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 0.0 111.025 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . 0.57 ' HB3' ' CZ ' ' A' ' 21' ' ' PHE . 15.5 mt -76.07 -49.84 16.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 30.1 mt -44.16 -34.67 1.91 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.535 1.147 . . . . 0.0 109.332 179.953 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 45' ' ' THR . . . . . 0.423 ' O ' ' N ' ' A' ' 47' ' ' PRO . 2.6 p -80.23 -44.3 19.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 110.397 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 46' ' ' HIS . . . . . 0.557 ' HB2' ' CE1' ' A' ' 25' ' ' HIS . 24.0 t60 -38.25 98.92 0.18 Allowed Pre-proline 0 C--N 1.326 -0.452 0 O-C-N 124.45 1.094 . . . . 0.0 109.609 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 47' ' ' PRO . . . . . 0.423 ' N ' ' O ' ' A' ' 45' ' ' THR . 18.4 Cg_endo . . . . . 0 C--N 1.359 1.123 0 O-C-N 124.531 1.806 . . . . 0.0 111.028 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.021 0 N-CA-C 110.979 -0.848 . . . . 0.0 110.979 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 80.4 p -118.29 121.24 39.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 0.774 . . . . 0.0 109.992 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 2.7 t 63.75 150.53 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.953 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -48.79 -74.25 0.28 Allowed Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.534 1.146 . . . . 0.0 110.977 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 7.2 t -104.63 -58.88 1.82 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 0.763 . . . . 0.0 109.982 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -176.05 143.4 0.55 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 110.009 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -154.3 163.39 31.06 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.519 1.137 . . . . 0.0 111.021 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.446 ' CG2' ' HB3' ' A' ' 30' ' ' LEU . 1.9 p -113.2 -170.08 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.57 0.806 . . . . 0.0 109.293 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . 0.426 ' N ' HG11 ' A' ' 8' ' ' VAL . 0.9 OUTLIER -131.31 105.1 7.42 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.472 1.107 . . . . 0.0 109.286 -179.999 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . 0.404 ' O ' ' C ' ' A' ' 11' ' ' GLN . 66.8 mt-30 -42.71 -44.43 4.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.461 1.1 . . . . 0.0 110.301 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . 0.404 ' C ' ' O ' ' A' ' 10' ' ' GLN . 0.0 OUTLIER -38.64 -71.97 0.07 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.474 1.108 . . . . 0.0 110.346 179.96 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . 0.463 ' CB ' HD21 ' A' ' 30' ' ' LEU . 1.3 mp0 -52.28 -51.8 56.48 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 110.312 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.402 ' N ' HD12 ' A' ' 30' ' ' LEU . 3.7 tp -46.75 -67.07 0.31 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.476 1.11 . . . . 0.0 109.282 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -55.24 -48.68 73.59 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.12 . . . . 0.0 110.319 179.963 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 2.5 mm-40 -46.4 -56.39 5.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.141 . . . . 0.0 110.345 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.429 ' CD1' HD13 ' A' ' 43' ' ' LEU . 15.7 mt -64.73 -54.64 28.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 109.317 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 3.0 mmm -44.21 -30.0 0.72 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 0.0 110.993 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -67.51 -45.15 76.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 109.326 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' MET . . . . . 0.429 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.5 OUTLIER -52.2 -30.99 29.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 111.032 -179.991 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 117.92 63.28 0.31 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.488 1.117 . . . . 0.0 111.042 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . 0.569 ' CE2' ' HB3' ' A' ' 43' ' ' LEU . 8.1 m-85 -131.68 169.46 16.15 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.471 0.748 . . . . 0.0 110.984 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 70.2 p -90.36 129.71 36.54 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.499 1.124 . . . . 0.0 110.409 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 40.4 ttt-85 -48.67 -39.33 24.0 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 110.287 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -48.77 -68.68 0.16 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 110.295 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' HIS . . . . . 0.794 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 1.9 t-80 -58.01 -49.71 75.91 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.481 1.113 . . . . 0.0 109.626 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -44.22 -55.82 4.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.278 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -54.8 -66.84 0.33 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 110.965 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 0.419 ' HG3' ' ND2' ' A' ' 32' ' ' ASN . 5.6 tp10 -47.16 -43.56 21.16 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.528 1.143 . . . . 0.0 110.269 -179.931 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.596 ' CB ' ' CD1' ' A' ' 42' ' ' TYR . . . -50.21 -72.32 0.05 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.113 . . . . 0.0 109.285 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.463 HD21 ' CB ' ' A' ' 12' ' ' GLN . 2.6 mt -41.51 -56.03 2.67 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 0.0 109.351 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 1.2 mt -50.49 -48.19 56.95 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.474 1.109 . . . . 0.0 109.293 179.958 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' ASN . . . . . 0.419 ' ND2' ' HG3' ' A' ' 28' ' ' GLU . 1.1 m-80 -60.73 -58.02 10.22 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.32 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 18.3 p -72.2 -167.71 0.34 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 110.371 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 43.5 t -131.19 -45.17 1.02 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.502 1.126 . . . . 0.0 109.966 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 56.5 p -105.21 171.98 7.03 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.525 1.141 . . . . 0.0 110.408 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 3.3 ttt -69.66 -56.68 6.58 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.12 . . . . 0.0 110.969 -179.955 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -38.79 -40.18 0.59 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 110.314 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 49.5 mt-30 -71.26 -53.01 15.77 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.483 1.114 . . . . 0.0 110.288 -179.961 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -40.98 -33.93 0.36 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.321 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.5 m -60.72 -64.46 0.95 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.449 1.093 . . . . 0.0 110.391 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 1.2 tp10 -42.09 -58.89 1.94 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 110.28 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 42' ' ' TYR . . . . . 0.794 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 25.6 t80 -40.49 -48.21 2.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.105 . . . . 0.0 111.048 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . 0.569 ' HB3' ' CE2' ' A' ' 21' ' ' PHE . 17.8 mt -75.64 -54.21 7.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.55 1.156 . . . . 0.0 109.323 179.956 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . 0.404 ' C ' ' O ' ' A' ' 43' ' ' LEU . 8.0 mt -40.34 -48.07 2.62 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.113 . . . . 0.0 109.314 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 45' ' ' THR . . . . . 0.418 ' O ' ' N ' ' A' ' 47' ' ' PRO . 17.2 p -61.0 -53.51 56.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 110.362 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 46' ' ' HIS . . . . . 0.569 ' HB2' ' CE1' ' A' ' 25' ' ' HIS . 61.9 t60 -38.3 98.98 0.18 Allowed Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 109.562 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 47' ' ' PRO . . . . . 0.418 ' N ' ' O ' ' A' ' 45' ' ' THR . 18.3 Cg_endo . . . . . 0 C--N 1.36 1.176 0 O-C-N 124.503 1.791 . . . . 0.0 110.999 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.977 0 N-CA-C 111.024 -0.831 . . . . 0.0 111.024 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 19.5 m -80.61 151.69 28.92 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.483 0.755 . . . . 0.0 109.998 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 87.8 p -135.86 85.64 2.17 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.485 1.116 . . . . 0.0 109.97 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 58.46 -160.54 13.48 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.556 1.16 . . . . 0.0 110.991 179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.1 t 61.78 99.15 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 0.766 . . . . 0.0 110.005 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 16.3 m -130.11 146.74 51.78 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.483 1.114 . . . . 0.0 109.988 -179.967 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -145.75 -176.51 19.72 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.477 1.11 . . . . 0.0 110.997 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.432 HG12 ' CE ' ' A' ' 27' ' ' MET . 1.4 p -64.01 -164.71 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.534 0.784 . . . . 0.0 109.256 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . 0.415 ' N ' HG11 ' A' ' 8' ' ' VAL . 2.1 t-20 -130.91 126.64 36.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.448 1.093 . . . . 0.0 109.359 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 8.4 pt20 -68.24 -33.89 75.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 110.294 -179.953 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . 0.418 ' NE2' ' HG3' ' A' ' 15' ' ' GLN . 0.0 OUTLIER -41.17 -72.05 0.07 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 0.0 110.25 -179.998 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . 0.457 ' CB ' HD13 ' A' ' 30' ' ' LEU . 1.0 OUTLIER -51.0 -48.32 61.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.522 1.139 . . . . 0.0 110.311 -179.989 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 4.4 tp -44.34 -68.07 0.23 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.128 . . . . 0.0 109.287 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 3.1 mm-40 -55.37 -52.45 63.5 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.532 1.145 . . . . 0.0 110.292 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . 0.418 ' HG3' ' NE2' ' A' ' 11' ' ' GLN . 2.3 mm-40 -42.66 -53.41 4.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.126 . . . . 0.0 110.29 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.432 ' O ' ' N ' ' A' ' 19' ' ' MET . 21.6 mt -70.5 -60.35 2.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.138 . . . . 0.0 109.33 179.953 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' MET . . . . . 0.401 ' C ' ' O ' ' A' ' 16' ' ' LEU . 1.6 mmm -37.76 -41.37 0.5 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 0.0 110.996 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -54.84 -52.31 63.15 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.123 . . . . 0.0 109.278 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' MET . . . . . 0.432 ' N ' ' O ' ' A' ' 16' ' ' LEU . 60.3 mtp -44.69 -29.07 0.7 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 0.0 111.032 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 116.9 67.37 0.38 Allowed Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.535 1.147 . . . . 0.0 111.019 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . 0.558 ' CZ ' ' HB3' ' A' ' 43' ' ' LEU . 10.4 m-85 -135.92 174.41 10.64 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 0.751 . . . . 0.0 111.002 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 67.1 p -95.23 130.82 41.82 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.564 1.165 . . . . 0.0 110.387 -179.958 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 40.6 ttt180 -50.41 -40.22 49.46 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.534 1.146 . . . . 0.0 110.302 -179.96 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -50.32 -63.39 1.13 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.555 1.159 . . . . 0.0 110.311 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' HIS . . . . . 0.795 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 5.8 t-80 -62.21 -49.68 74.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 109.559 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -45.53 -50.42 12.94 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 109.266 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' MET . . . . . 0.432 ' CE ' HG12 ' A' ' 8' ' ' VAL . 0.0 OUTLIER -57.76 -60.17 4.09 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 111.019 179.999 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.1 tp10 -53.94 -41.5 67.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.514 1.134 . . . . 0.0 110.338 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.697 ' CB ' ' CD1' ' A' ' 42' ' ' TYR . . . -48.91 -69.12 0.13 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 0.0 109.294 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.457 HD13 ' CB ' ' A' ' 12' ' ' GLN . 2.6 mt -44.94 -63.05 1.0 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.45 1.094 . . . . 0.0 109.305 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 1.2 mt -40.53 -59.01 1.44 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.116 . . . . 0.0 109.319 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.5 m-80 -54.42 -56.78 15.23 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 109.328 179.937 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 33' ' ' THR . . . . . 0.408 ' CG2' ' HB3' ' A' ' 38' ' ' GLN . 34.1 p -68.94 -166.25 0.08 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 0.0 110.389 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 1.2 t -137.9 -46.28 0.53 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 0.0 110.003 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 35.6 p -100.85 178.22 4.75 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.461 1.101 . . . . 0.0 110.366 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 2.8 ttt -69.55 -55.41 10.22 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 0.0 111.0 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 3.4 mm-40 -42.7 -58.81 2.17 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 110.299 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 38' ' ' GLN . . . . . 0.408 ' HB3' ' CG2' ' A' ' 33' ' ' THR . 65.0 mt-30 -43.33 -54.36 4.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 110.361 179.941 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -40.76 -55.36 2.44 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.462 1.101 . . . . 0.0 109.279 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.5 m -46.54 -58.41 3.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.452 1.095 . . . . 0.0 110.394 -179.959 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 1.5 tp10 -46.68 -60.52 2.34 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.116 . . . . 0.0 110.324 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 42' ' ' TYR . . . . . 0.795 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 49.0 t80 -41.75 -54.24 3.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 111.019 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . 0.558 ' HB3' ' CZ ' ' A' ' 21' ' ' PHE . 7.6 mt -64.86 -41.05 96.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 109.368 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 6.5 mt -57.07 -52.64 64.48 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 109.305 179.946 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 45' ' ' THR . . . . . . . . . . . . . 31.2 p -60.19 -44.51 95.03 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 110.411 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 46' ' ' HIS . . . . . 0.542 ' HB2' ' CE1' ' A' ' 25' ' ' HIS . 39.5 m170 -126.04 90.82 49.42 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 109.569 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 47' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.359 1.131 0 O-C-N 124.469 1.773 . . . . 0.0 110.979 179.986 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.979 0 N-CA-C 110.99 -0.844 . . . . 0.0 110.99 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 34.0 m -155.86 94.65 1.57 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.471 0.748 . . . . 0.0 110.011 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 91.4 p -77.45 148.92 35.16 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.541 1.151 . . . . 0.0 110.007 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 54.67 100.08 0.01 OUTLIER Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.484 1.115 . . . . 0.0 111.003 -179.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 78.2 p -139.7 142.92 36.85 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 0.763 . . . . 0.0 109.982 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 66.6 m -149.71 140.63 22.83 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 0.0 110.007 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 62.75 126.42 0.01 OUTLIER Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.55 1.156 . . . . 0.0 111.015 -179.954 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.41 HG13 ' N ' ' A' ' 9' ' ' ASN . 1.4 p -104.22 -167.55 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.471 0.747 . . . . 0.0 109.283 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . 0.41 ' N ' HG13 ' A' ' 8' ' ' VAL . 5.1 t-20 -123.0 116.83 24.19 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 109.314 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 9.1 pt20 -55.88 -40.5 73.06 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 110.283 -179.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . 0.418 ' NE2' ' HG3' ' A' ' 15' ' ' GLN . 0.0 OUTLIER -38.92 -72.12 0.07 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.113 . . . . 0.0 110.265 -179.993 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . 0.463 ' HB2' ' CD1' ' A' ' 30' ' ' LEU . 1.2 mp0 -48.44 -42.21 31.72 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.537 1.148 . . . . 0.0 110.292 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -58.92 -68.78 0.23 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 1.112 . . . . 0.0 109.303 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 1.8 tm0? -51.89 -47.36 64.59 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.493 1.12 . . . . 0.0 110.254 -179.962 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . 0.418 ' HG3' ' NE2' ' A' ' 11' ' ' GLN . 68.2 mm-40 -47.12 -52.17 16.07 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.128 . . . . 0.0 110.254 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.44 ' O ' ' N ' ' A' ' 19' ' ' MET . 25.8 mt -70.65 -57.36 4.79 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.535 1.147 . . . . 0.0 109.313 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 2.1 mmm -39.27 -35.13 0.23 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 110.968 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 8.4 t0 -63.28 -51.86 64.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 109.281 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' MET . . . . . 0.44 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.3 OUTLIER -47.09 -32.4 4.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 0.0 111.009 -179.992 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 119.55 67.46 0.3 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.465 1.103 . . . . 0.0 110.991 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . 0.566 ' CZ ' ' HB3' ' A' ' 43' ' ' LEU . 8.0 m-85 -136.56 163.69 29.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 0.762 . . . . 0.0 110.989 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 10.3 p -86.12 133.91 33.84 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 110.398 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 57.8 ttt85 -47.59 -53.27 15.11 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 110.325 179.954 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -38.89 -67.55 0.21 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 110.306 -179.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' HIS . . . . . 0.796 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 2.2 t-80 -55.01 -51.42 66.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 109.61 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -43.44 -49.23 7.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 0.0 109.271 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -61.01 -59.78 4.83 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.506 1.129 . . . . 0.0 111.018 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.5 tp10 -53.15 -35.67 60.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 110.322 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.559 ' HB1' ' CD1' ' A' ' 42' ' ' TYR . . . -57.86 -69.3 0.18 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.529 1.143 . . . . 0.0 109.26 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.463 ' CD1' ' HB2' ' A' ' 12' ' ' GLN . 9.7 mt -43.62 -59.87 2.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.312 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 5.8 mt -43.25 -63.53 0.8 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 0.0 109.327 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.6 m-80 -52.3 -55.19 23.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.301 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 33' ' ' THR . . . . . 0.432 ' HB ' ' CB ' ' A' ' 38' ' ' GLN . 63.1 p -78.91 -156.21 0.1 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 110.359 -179.958 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -143.93 -46.76 0.27 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 110.02 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 50.1 p -118.29 177.5 4.78 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 0.0 110.388 -179.974 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 36' ' ' MET . . . . . 0.403 ' O ' ' C ' ' A' ' 37' ' ' GLU . 0.4 OUTLIER -62.16 -54.26 43.59 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 110.999 -179.96 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . 0.403 ' C ' ' O ' ' A' ' 36' ' ' MET . 0.0 OUTLIER -38.7 -40.62 0.62 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 1.135 . . . . 0.0 110.334 179.959 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 38' ' ' GLN . . . . . 0.432 ' CB ' ' HB ' ' A' ' 33' ' ' THR . 51.7 mt-30 -82.95 -49.05 10.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.461 1.1 . . . . 0.0 110.323 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -48.29 -51.26 26.67 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.332 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.5 m -45.75 -59.71 2.63 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.118 . . . . 0.0 110.38 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 8.1 tt0 -43.71 -63.37 0.86 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.439 1.087 . . . . 0.0 110.339 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 42' ' ' TYR . . . . . 0.796 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 43.1 t80 -39.18 -57.44 1.33 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 110.996 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . 0.566 ' HB3' ' CZ ' ' A' ' 21' ' ' PHE . 5.2 mt -62.92 -42.85 99.93 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.45 1.094 . . . . 0.0 109.334 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 30.9 mt -55.32 -53.3 57.86 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.5 1.125 . . . . 0.0 109.241 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 45' ' ' THR . . . . . . . . . . . . . 32.2 p -60.54 -36.82 79.36 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 110.44 179.973 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 46' ' ' HIS . . . . . 0.569 ' HB2' ' CE1' ' A' ' 25' ' ' HIS . 48.7 m80 -134.09 90.33 26.42 Favored Pre-proline 0 C--N 1.324 -0.5 0 O-C-N 124.53 1.143 . . . . 0.0 109.585 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 47' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.361 1.192 0 O-C-N 124.452 1.764 . . . . 0.0 110.939 -179.971 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 65.6 mt-30 . . . . . 0 N--CA 1.454 -0.264 0 N-CA-C 110.259 -0.274 . . . . 0.0 110.259 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -38.95 -71.97 0.07 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.543 1.152 . . . . 0.0 110.312 -179.947 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 12' ' ' GLN . . . . . 0.51 ' CB ' HD21 ' A' ' 30' ' ' LEU . 0.0 OUTLIER -52.88 -51.07 62.44 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 110.319 179.958 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.478 HD11 ' HG3' ' A' ' 23' ' ' ARG . 2.7 tp -47.07 -67.75 0.25 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.125 . . . . 0.0 109.297 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -53.73 -47.74 70.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 1.115 . . . . 0.0 110.27 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 1.6 mm-40 -45.43 -55.92 5.58 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.46 1.1 . . . . 0.0 110.281 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.855 HD13 HD12 ' A' ' 43' ' ' LEU . 16.7 mt -67.91 -57.08 6.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 109.329 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 17' ' ' MET . . . . . 0.424 ' CE ' ' HB2' ' A' ' 23' ' ' ARG . 1.9 mmm -42.38 -31.71 0.44 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 111.0 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -66.8 -47.34 72.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 109.296 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 19' ' ' MET . . . . . 0.44 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.6 OUTLIER -48.54 -26.41 2.18 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 110.981 -179.982 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 114.51 67.52 0.45 Allowed Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.515 1.134 . . . . 0.0 110.999 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 21' ' ' PHE . . . . . 0.72 ' CG ' HD22 ' A' ' 43' ' ' LEU . 9.2 m-85 -134.57 -174.14 3.49 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.554 0.796 . . . . 0.0 110.952 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 17.4 p -108.63 130.87 55.32 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.472 1.108 . . . . 0.0 110.424 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 23' ' ' ARG . . . . . 0.478 ' HG3' HD11 ' A' ' 13' ' ' LEU . 40.6 ttt180 -49.46 -36.72 23.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 110.353 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -51.79 -64.86 0.68 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.499 1.124 . . . . 0.0 110.305 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 25' ' ' HIS . . . . . 0.785 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 1.8 t-80 -63.39 -46.71 85.2 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.439 1.087 . . . . 0.0 109.615 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 26' ' ' ALA . . . . . 0.491 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -44.56 -60.29 2.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.115 . . . . 0.0 109.321 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 27' ' ' MET . . . . . 0.524 ' C ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -51.29 -63.63 1.07 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.124 . . . . 0.0 110.973 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 2.8 tp10 -48.43 -45.2 36.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 110.264 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.793 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -47.54 -67.39 0.28 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 109.285 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.51 HD21 ' CB ' ' A' ' 12' ' ' GLN . 3.3 mt -48.86 -60.44 2.75 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.489 1.118 . . . . 0.0 109.3 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.524 HD12 ' C ' ' A' ' 27' ' ' MET . 1.9 mt -42.75 -56.46 3.18 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.455 1.097 . . . . 0.0 109.281 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.3 m-80 -57.54 -56.07 26.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.221 -179.936 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 33' ' ' THR . . . . . 0.412 HG23 ' O ' ' A' ' 29' ' ' ALA . 74.3 p -70.89 -160.21 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 0.0 110.391 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 3.1 m -143.33 -48.66 0.31 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.521 1.138 . . . . 0.0 110.045 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 69.5 p -97.57 170.87 8.73 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.506 1.129 . . . . 0.0 110.449 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 36' ' ' MET . . . . . 0.555 ' O ' ' HB3' ' A' ' 39' ' ' ALA . 2.8 ttt -63.65 -57.19 10.82 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.444 1.09 . . . . 0.0 110.981 -179.958 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -42.22 -62.12 1.02 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.443 1.089 . . . . 0.0 110.306 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 35.4 mt-30 -41.13 -48.68 3.43 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.482 1.114 . . . . 0.0 110.316 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 39' ' ' ALA . . . . . 0.679 ' HB1' HD11 ' A' ' 16' ' ' LEU . . . -48.51 -56.83 7.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.476 1.11 . . . . 0.0 109.287 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.4 m -42.27 -57.91 2.37 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 0.0 110.417 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 6.8 tt0 -47.56 -61.92 1.69 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 0.0 110.289 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 42' ' ' TYR . . . . . 0.793 ' CD1' ' HB2' ' A' ' 29' ' ' ALA . 40.5 t80 -40.48 -46.81 2.53 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.512 1.133 . . . . 0.0 111.034 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 43' ' ' LEU . . . . . 0.855 HD12 HD13 ' A' ' 16' ' ' LEU . 11.0 mt -72.81 -43.19 63.03 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.247 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 41.0 mt . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.463 1.102 . . . . 0.0 109.268 -179.965 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 76.6 mt-30 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.317 -0.253 . . . . 0.0 110.317 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -38.97 -71.49 0.08 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.125 . . . . 0.0 110.303 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 12' ' ' GLN . . . . . 0.834 ' HB2' HD11 ' A' ' 30' ' ' LEU . 0.9 OUTLIER -50.94 -50.76 57.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.473 1.108 . . . . 0.0 110.296 179.977 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.415 HD11 ' HG3' ' A' ' 23' ' ' ARG . 3.3 tp -47.41 -67.83 0.24 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.52 1.137 . . . . 0.0 109.299 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -52.81 -48.12 67.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.105 . . . . 0.0 110.297 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 2.3 mm-40 -47.33 -57.87 4.77 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.512 1.132 . . . . 0.0 110.233 -179.957 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.888 HD13 ' CD1' ' A' ' 43' ' ' LEU . 24.0 mt -64.99 -55.28 19.96 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.57 1.169 . . . . 0.0 109.344 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 1.9 mmm -42.11 -33.62 0.61 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.547 1.154 . . . . 0.0 111.05 179.935 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -63.76 -47.01 82.73 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.546 1.154 . . . . 0.0 109.315 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 19' ' ' MET . . . . . 0.44 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.9 OUTLIER -50.07 -29.43 8.87 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 110.945 -179.971 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 116.06 67.36 0.41 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.565 1.165 . . . . 0.0 111.01 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 21' ' ' PHE . . . . . 0.785 ' CG ' HD22 ' A' ' 43' ' ' LEU . 11.1 m-85 -134.7 177.44 7.78 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.475 0.75 . . . . 0.0 111.004 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 13.3 p -97.92 131.26 44.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 110.41 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 23' ' ' ARG . . . . . 0.415 ' HG3' HD11 ' A' ' 13' ' ' LEU . 17.0 ttt180 -49.09 -38.22 23.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 0.0 110.295 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 10.5 mt-10 -53.23 -62.67 1.51 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 0.0 110.281 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 25' ' ' HIS . . . . . 0.767 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 3.2 t-80 -59.04 -55.91 29.03 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.516 1.135 . . . . 0.0 109.574 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -42.11 -49.56 4.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 0.0 109.272 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 27' ' ' MET . . . . . 0.734 ' O ' HD12 ' A' ' 31' ' ' LEU . 6.8 mmm -57.42 -62.83 1.5 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 111.049 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.6 tp10 -53.16 -40.88 64.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.107 . . . . 0.0 110.281 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.83 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -52.3 -70.26 0.09 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 109.285 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.834 HD11 ' HB2' ' A' ' 12' ' ' GLN . 4.1 mt -41.52 -65.34 0.45 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 109.271 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.734 HD12 ' O ' ' A' ' 27' ' ' MET . 1.5 mt -42.45 -57.22 2.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 109.295 -179.948 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.8 m120 -51.06 -58.1 6.95 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.483 1.115 . . . . 0.0 109.283 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 33' ' ' THR . . . . . 0.524 HG23 ' O ' ' A' ' 29' ' ' ALA . 23.8 p -73.85 -167.02 0.43 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.483 1.114 . . . . 0.0 110.399 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -134.66 -45.88 0.74 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 110.018 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 41.0 p -99.67 169.79 9.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 110.438 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 36' ' ' MET . . . . . 0.457 ' O ' ' HB3' ' A' ' 39' ' ' ALA . 2.6 ttt -64.53 -60.11 3.53 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 111.021 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -38.91 -54.94 1.6 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.549 1.156 . . . . 0.0 110.329 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 35.8 mt-30 -49.82 -52.44 32.33 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.538 1.149 . . . . 0.0 110.298 179.946 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 39' ' ' ALA . . . . . 0.689 ' HB1' HD11 ' A' ' 16' ' ' LEU . . . -42.11 -49.34 4.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.42 1.075 . . . . 0.0 109.296 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 40' ' ' THR . . . . . 0.41 HG22 HD11 ' A' ' 44' ' ' LEU . 2.7 m -49.22 -63.63 1.04 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.133 . . . . 0.0 110.375 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -38.86 -62.89 0.57 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 0.0 110.289 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 42' ' ' TYR . . . . . 0.83 ' CD1' ' HB2' ' A' ' 29' ' ' ALA . 45.1 t80 -38.3 -58.84 0.95 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.531 1.145 . . . . 0.0 110.957 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 43' ' ' LEU . . . . . 0.888 ' CD1' HD13 ' A' ' 16' ' ' LEU . 4.2 mt -62.26 -45.95 90.98 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.456 1.098 . . . . 0.0 109.266 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 44' ' ' LEU . . . . . 0.41 HD11 HG22 ' A' ' 40' ' ' THR . 87.7 mt . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.128 . . . . 0.0 109.335 -179.957 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 10' ' ' GLN . . . . . 0.402 ' O ' ' C ' ' A' ' 11' ' ' GLN . 59.7 mt-30 . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 110.274 -0.269 . . . . 0.0 110.274 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 11' ' ' GLN . . . . . 0.402 ' C ' ' O ' ' A' ' 10' ' ' GLN . 0.0 OUTLIER -38.86 -72.04 0.07 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.123 . . . . 0.0 110.291 -179.983 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 12' ' ' GLN . . . . . 0.646 ' CB ' HD11 ' A' ' 30' ' ' LEU . 1.3 mp0 -53.1 -53.1 55.37 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.549 1.155 . . . . 0.0 110.296 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.721 HD21 ' NH1' ' A' ' 23' ' ' ARG . 2.1 tp -45.12 -66.57 0.38 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 109.355 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -55.63 -51.44 67.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 110.295 179.943 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -43.78 -58.07 2.91 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.537 1.148 . . . . 0.0 110.29 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.875 HD13 ' CD1' ' A' ' 43' ' ' LEU . 28.0 mt -62.08 -54.31 43.11 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.141 . . . . 0.0 109.308 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 2.6 mmm -43.55 -30.61 0.61 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 0.0 110.973 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 10.8 t0 -67.36 -52.05 44.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 109.313 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER -44.68 -35.86 2.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.112 . . . . 0.0 111.011 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 121.3 65.16 0.24 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.455 1.097 . . . . 0.0 110.993 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 21' ' ' PHE . . . . . 0.721 ' CG ' HD22 ' A' ' 43' ' ' LEU . 8.3 m-85 -132.71 172.37 12.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 0.759 . . . . 0.0 111.001 179.95 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 35.2 p -90.88 130.27 36.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 110.404 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 23' ' ' ARG . . . . . 0.721 ' NH1' HD21 ' A' ' 13' ' ' LEU . 60.9 ttt85 -47.62 -52.15 18.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.453 1.096 . . . . 0.0 110.284 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -40.64 -63.13 0.68 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.485 1.115 . . . . 0.0 110.294 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 25' ' ' HIS . . . . . 0.793 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 2.1 t-80 -60.79 -43.44 98.1 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 109.598 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -51.68 -50.79 59.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 0.0 109.308 -179.971 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 27' ' ' MET . . . . . 0.602 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -60.79 -57.1 14.1 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.541 1.151 . . . . 0.0 110.964 179.99 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 9.1 tp10 -54.74 -42.01 71.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 110.311 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.517 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -48.29 -70.37 0.09 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.114 . . . . 0.0 109.28 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.646 HD11 ' CB ' ' A' ' 12' ' ' GLN . 2.2 mt -47.84 -61.32 2.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.464 1.102 . . . . 0.0 109.296 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.602 HD12 ' O ' ' A' ' 27' ' ' MET . 3.2 mt -40.79 -60.73 1.09 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.576 1.173 . . . . 0.0 109.315 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 2.0 m120 -54.49 -53.79 49.68 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 109.343 179.957 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 68.9 p -75.12 -160.37 0.11 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 110.382 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 1.9 t -144.45 -46.38 0.25 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.507 1.13 . . . . 0.0 109.981 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 74.5 p -99.18 174.16 6.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 110.38 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 2.5 ttt -69.86 -57.08 5.49 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.512 1.132 . . . . 0.0 110.979 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -40.18 -48.55 2.56 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.475 1.109 . . . . 0.0 110.268 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 62.6 mt-30 -58.18 -51.3 70.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.535 1.147 . . . . 0.0 110.306 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 39' ' ' ALA . . . . . 0.748 ' HB1' HD11 ' A' ' 16' ' ' LEU . . . -42.58 -48.2 5.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.515 1.134 . . . . 0.0 109.29 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.7 m -52.15 -64.22 0.89 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 110.381 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 3.0 tt0 -39.82 -62.6 0.69 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.45 1.094 . . . . 0.0 110.25 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 42' ' ' TYR . . . . . 0.793 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 34.5 t80 -37.86 -52.67 1.32 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.099 . . . . 0.0 111.007 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 43' ' ' LEU . . . . . 0.875 ' CD1' HD13 ' A' ' 16' ' ' LEU . 6.4 mt -71.2 -58.16 3.81 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.119 . . . . 0.0 109.327 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 10.1 mt . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.132 . . . . 0.0 109.285 179.972 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 39.3 mt-30 . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.377 -0.231 . . . . 0.0 110.377 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -38.9 -71.86 0.07 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 110.321 179.942 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 12' ' ' GLN . . . . . 0.588 ' CB ' HD11 ' A' ' 30' ' ' LEU . 1.1 mp0 -53.97 -51.76 62.85 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 110.318 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.546 HD11 ' HG3' ' A' ' 23' ' ' ARG . 3.0 tp -45.49 -65.4 0.54 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 0.0 109.312 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -55.81 -52.37 64.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 110.308 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 1.9 mm-40 -40.76 -57.58 1.88 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 110.31 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.577 HD13 HD12 ' A' ' 43' ' ' LEU . 17.8 mt -62.69 -55.72 24.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.313 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 2.8 mmm -40.76 -32.95 0.25 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.463 1.102 . . . . 0.0 110.978 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -64.7 -50.67 66.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 109.267 -179.944 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 19' ' ' MET . . . . . 0.425 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.4 OUTLIER -46.74 -29.19 1.79 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.538 1.149 . . . . 0.0 110.964 -179.951 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 115.37 69.61 0.46 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.508 1.13 . . . . 0.0 110.978 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 21' ' ' PHE . . . . . 0.65 ' CD2' HD13 ' A' ' 43' ' ' LEU . 6.5 m-85 -140.04 169.68 17.26 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.518 0.775 . . . . 0.0 110.992 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 71.0 p -93.54 130.03 39.55 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.509 1.131 . . . . 0.0 110.404 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 23' ' ' ARG . . . . . 0.546 ' HG3' HD11 ' A' ' 13' ' ' LEU . 35.2 ttt-85 -50.48 -36.51 34.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 110.292 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 13.5 mt-10 -45.88 -64.29 0.78 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 0.0 110.269 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 25' ' ' HIS . . . . . 0.601 ' NE2' ' CE1' ' A' ' 42' ' ' TYR . 5.7 t60 -66.28 -51.18 60.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.449 1.093 . . . . 0.0 109.597 -179.947 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 26' ' ' ALA . . . . . 0.427 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -40.92 -50.39 3.25 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 109.331 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 27' ' ' MET . . . . . 0.678 ' O ' HD12 ' A' ' 31' ' ' LEU . 6.5 mmm -56.74 -66.44 0.44 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.509 1.131 . . . . 0.0 111.026 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 9.8 tp10 -50.65 -39.26 50.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 0.0 110.262 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.744 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -50.79 -70.97 0.07 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 109.297 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.588 HD11 ' CB ' ' A' ' 12' ' ' GLN . 3.5 mt -44.12 -62.39 1.16 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.489 1.118 . . . . 0.0 109.297 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.678 HD12 ' O ' ' A' ' 27' ' ' MET . 1.3 mt -40.44 -56.71 1.97 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.303 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 2.2 m120 -55.86 -56.37 21.41 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.529 1.143 . . . . 0.0 109.344 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 61.1 p -70.8 -163.33 0.08 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.479 1.112 . . . . 0.0 110.419 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 3.2 t -141.17 -48.66 0.41 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.512 1.133 . . . . 0.0 110.029 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 38.2 p -91.93 -176.36 4.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.107 . . . . 0.0 110.427 179.94 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 36' ' ' MET . . . . . 0.449 ' O ' ' HB3' ' A' ' 39' ' ' ALA . 4.0 ttt -79.43 -54.53 5.83 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 111.042 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 2.1 mm-40 -46.38 -59.79 2.73 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.462 1.101 . . . . 0.0 110.276 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 10.8 mt-30 -39.94 -54.96 2.11 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.123 . . . . 0.0 110.306 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 39' ' ' ALA . . . . . 0.526 ' HB1' HD11 ' A' ' 16' ' ' LEU . . . -41.97 -53.82 3.72 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 109.324 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.2 m -41.44 -57.91 2.05 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.466 1.104 . . . . 0.0 110.419 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -49.58 -61.49 2.08 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 110.346 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 42' ' ' TYR . . . . . 0.744 ' CD1' ' HB2' ' A' ' 29' ' ' ALA . 26.0 t80 -37.87 -40.7 0.47 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 111.052 179.957 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 43' ' ' LEU . . . . . 0.65 HD13 ' CD2' ' A' ' 21' ' ' PHE . 29.7 mt -79.98 -51.78 8.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.542 1.151 . . . . 0.0 109.271 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 11.3 mt . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.55 1.157 . . . . 0.0 109.311 179.996 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 11.4 pt20 . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 110.344 -0.243 . . . . 0.0 110.344 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -38.88 -71.91 0.07 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 0.0 110.291 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 12' ' ' GLN . . . . . 0.602 ' HB2' HD21 ' A' ' 30' ' ' LEU . 1.2 mp0 -51.81 -53.78 36.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.145 . . . . 0.0 110.337 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.615 HD11 ' HG3' ' A' ' 23' ' ' ARG . 0.4 OUTLIER -41.93 -65.66 0.43 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 179.949 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -56.79 -49.53 75.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 110.335 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 2.2 mm-40 -47.82 -49.52 28.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.105 . . . . 0.0 110.279 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.957 HD13 ' CD1' ' A' ' 43' ' ' LEU . 28.9 mt -72.46 -54.67 8.63 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.5 1.125 . . . . 0.0 109.351 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 2.8 mmm -44.97 -30.87 1.1 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 110.986 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 6.7 t70 -64.98 -48.98 72.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.447 1.092 . . . . 0.0 109.332 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -49.42 -29.03 5.83 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.541 1.15 . . . . 0.0 111.004 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 120.06 73.08 0.36 Allowed Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.537 1.148 . . . . 0.0 110.95 179.949 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 21' ' ' PHE . . . . . 0.763 ' CG ' HD22 ' A' ' 43' ' ' LEU . 13.5 m-85 -139.48 -171.91 3.24 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.568 0.805 . . . . 0.0 110.948 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 67.6 p -118.33 133.19 56.09 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.444 1.09 . . . . 0.0 110.399 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 23' ' ' ARG . . . . . 0.615 ' HG3' HD11 ' A' ' 13' ' ' LEU . 50.6 ttt180 -45.85 -46.06 15.43 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.557 1.16 . . . . 0.0 110.297 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -43.51 -61.83 1.26 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.108 . . . . 0.0 110.34 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 25' ' ' HIS . . . . . 0.778 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 3.3 t-80 -64.53 -55.76 18.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 109.542 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -40.39 -53.39 2.61 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.476 1.11 . . . . 0.0 109.302 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 27' ' ' MET . . . . . 0.592 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.4 OUTLIER -55.41 -60.81 2.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.433 1.083 . . . . 0.0 110.999 -179.983 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 6.4 tp10 -52.76 -43.51 65.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.117 . . . . 0.0 110.286 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.858 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -49.53 -69.62 0.11 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.493 1.121 . . . . 0.0 109.332 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.602 HD21 ' HB2' ' A' ' 12' ' ' GLN . 2.1 mt -44.38 -59.31 2.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 0.0 109.261 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.592 HD12 ' O ' ' A' ' 27' ' ' MET . 1.7 mt -46.84 -59.35 3.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 109.301 -179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 2.1 m120 -52.32 -58.08 7.79 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.504 1.128 . . . . 0.0 109.312 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 33' ' ' THR . . . . . 0.608 HG23 ' O ' ' A' ' 29' ' ' ALA . 27.4 p -70.96 -147.97 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 110.385 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 1.3 t -157.56 -44.75 0.07 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.532 1.145 . . . . 0.0 110.01 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 22.5 p -102.16 172.22 7.03 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.106 . . . . 0.0 110.397 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 36' ' ' MET . . . . . 0.414 ' O ' ' HB3' ' A' ' 39' ' ' ALA . 4.8 ttt -66.07 -58.33 5.72 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.538 1.149 . . . . 0.0 111.01 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -40.32 -54.51 2.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 0.0 110.264 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 34.8 mt-30 -53.54 -50.68 64.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.541 1.15 . . . . 0.0 110.29 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 39' ' ' ALA . . . . . 0.65 ' HB1' HD11 ' A' ' 16' ' ' LEU . . . -45.7 -50.55 13.54 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.531 1.144 . . . . 0.0 109.287 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.4 m -50.25 -58.03 6.52 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.1 . . . . 0.0 110.439 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 3.3 tt0 -46.53 -61.6 1.74 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.542 1.151 . . . . 0.0 110.262 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 42' ' ' TYR . . . . . 0.858 ' CD1' ' HB2' ' A' ' 29' ' ' ALA . 53.0 t80 -39.59 -58.03 1.37 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 111.029 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 43' ' ' LEU . . . . . 0.957 ' CD1' HD13 ' A' ' 16' ' ' LEU . 3.5 mt -62.08 -55.52 28.21 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.481 1.113 . . . . 0.0 109.305 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 44' ' ' LEU . . . . . 0.413 HD23 ' HA ' ' A' ' 44' ' ' LEU . 12.3 mt . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 109.3 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 20.4 mt-30 . . . . . 0 N--CA 1.454 -0.264 0 N-CA-C 110.295 -0.261 . . . . 0.0 110.295 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -39.93 -72.1 0.07 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.449 1.093 . . . . 0.0 110.241 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 12' ' ' GLN . . . . . 0.42 ' CB ' HD21 ' A' ' 30' ' ' LEU . 1.3 mp0 -50.96 -50.35 58.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 110.267 -179.944 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.405 HD11 ' HG3' ' A' ' 23' ' ' ARG . 1.9 tp -45.17 -55.78 5.42 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.51 1.131 . . . . 0.0 109.283 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -60.96 -47.59 85.75 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.543 1.152 . . . . 0.0 110.316 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 2.4 mm-40 -47.02 -52.3 15.17 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.47 1.106 . . . . 0.0 110.249 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.831 HD13 ' CD1' ' A' ' 43' ' ' LEU . 16.8 mt -70.85 -59.68 2.67 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.495 1.122 . . . . 0.0 109.34 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 3.2 mmm -40.19 -34.11 0.29 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 111.001 179.953 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -65.81 -49.84 66.82 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.532 1.145 . . . . 0.0 109.29 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 19' ' ' MET . . . . . 0.451 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.5 OUTLIER -46.14 -28.22 1.17 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.529 1.143 . . . . 0.0 110.954 -179.965 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 113.96 65.26 0.44 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.473 1.108 . . . . 0.0 110.988 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 21' ' ' PHE . . . . . 0.709 ' CG ' HD22 ' A' ' 43' ' ' LEU . 7.0 m-85 -132.66 175.12 9.6 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.465 0.744 . . . . 0.0 110.989 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 62.7 p -96.79 129.65 44.18 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 110.452 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 23' ' ' ARG . . . . . 0.405 ' HG3' HD11 ' A' ' 13' ' ' LEU . 78.3 ttt180 -43.2 -52.3 5.66 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.451 1.094 . . . . 0.0 110.304 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 4.8 tt0 -39.07 -68.78 0.15 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 110.281 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 25' ' ' HIS . . . . . 0.793 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 3.4 t-80 -55.05 -54.01 48.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.099 . . . . 0.0 109.562 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 26' ' ' ALA . . . . . 0.543 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -41.8 -60.34 1.4 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.512 1.132 . . . . 0.0 109.356 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -52.48 -63.12 1.25 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.493 1.121 . . . . 0.0 111.009 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 9.7 tp10 -47.64 -43.84 26.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 0.0 110.321 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.543 ' HB3' ' O ' ' A' ' 26' ' ' ALA . . . -46.97 -72.59 0.05 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 109.315 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.42 HD21 ' CB ' ' A' ' 12' ' ' GLN . 1.8 mt -45.21 -57.08 4.2 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.554 1.159 . . . . 0.0 109.283 179.962 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 5.2 mt -46.87 -42.28 17.16 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.472 1.107 . . . . 0.0 109.262 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.6 m120 -69.13 -48.28 62.82 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.529 1.143 . . . . 0.0 109.322 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 17.9 p -94.25 -144.0 0.24 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 0.0 110.41 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 40.2 m -160.28 -44.25 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.451 1.095 . . . . 0.0 110.038 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 69.8 p -90.86 161.51 15.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 110.395 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 3.3 ttt -63.8 -51.86 62.86 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.484 1.115 . . . . 0.0 110.981 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -49.33 -51.34 34.99 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.535 1.147 . . . . 0.0 110.273 -179.957 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 87.9 mt-30 -58.61 -42.72 88.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.105 . . . . 0.0 110.322 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 39' ' ' ALA . . . . . 0.408 ' HB1' HD11 ' A' ' 16' ' ' LEU . . . -57.2 -48.31 79.09 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 109.292 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.5 m -50.27 -58.46 5.58 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.458 1.099 . . . . 0.0 110.407 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -42.67 -61.79 1.15 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.484 1.115 . . . . 0.0 110.282 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 42' ' ' TYR . . . . . 0.793 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 46.8 t80 -38.46 -60.27 0.82 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.142 . . . . 0.0 111.018 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 43' ' ' LEU . . . . . 0.831 ' CD1' HD13 ' A' ' 16' ' ' LEU . 7.0 mt -59.11 -46.33 88.6 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.12 . . . . 0.0 109.353 179.935 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 66.3 mt . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 0.0 109.296 179.999 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 49.9 mt-30 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.313 -0.254 . . . . 0.0 110.313 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -39.43 -72.01 0.07 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.123 . . . . 0.0 110.324 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 12' ' ' GLN . . . . . 0.748 ' CB ' HD11 ' A' ' 30' ' ' LEU . 0.2 OUTLIER -49.09 -51.76 29.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 110.307 179.97 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.428 HD11 ' HG3' ' A' ' 23' ' ' ARG . 3.7 tp -47.15 -60.3 2.57 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.523 1.139 . . . . 0.0 109.314 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 2.5 mm-40 -60.67 -46.34 90.73 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 110.279 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 67.7 mm-40 -51.44 -50.74 59.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 0.0 110.312 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.566 HD13 ' CD1' ' A' ' 43' ' ' LEU . 8.7 mt -69.79 -52.44 25.17 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.266 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 4.1 mmm -45.0 -32.99 1.85 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.559 1.162 . . . . 0.0 110.987 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 1.7 t70 -66.92 -51.68 52.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 109.299 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -44.88 -33.06 1.82 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.547 1.154 . . . . 0.0 110.995 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 119.45 65.04 0.28 Allowed Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.508 1.13 . . . . 0.0 111.047 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 21' ' ' PHE . . . . . 0.673 ' CG ' HD22 ' A' ' 43' ' ' LEU . 7.9 m-85 -135.95 172.27 13.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.408 0.71 . . . . 0.0 111.03 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 7.4 p -94.97 138.61 32.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.548 1.155 . . . . 0.0 110.412 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 23' ' ' ARG . . . . . 0.428 ' HG3' HD11 ' A' ' 13' ' ' LEU . 26.0 ttt180 -55.39 -38.93 69.54 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.518 1.136 . . . . 0.0 110.345 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -50.47 -65.37 0.57 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.531 1.145 . . . . 0.0 110.284 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 25' ' ' HIS . . . . . 0.789 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 3.2 t-80 -60.47 -50.3 74.13 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.474 1.109 . . . . 0.0 109.607 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 26' ' ' ALA . . . . . 0.468 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -44.88 -55.3 5.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 109.242 -179.954 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 27' ' ' MET . . . . . 0.734 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -54.56 -60.13 3.77 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.454 1.096 . . . . 0.0 110.973 -179.966 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.0 tp10 -51.89 -40.21 60.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 110.316 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.632 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -52.71 -71.36 0.07 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.548 1.155 . . . . 0.0 109.311 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.748 HD11 ' CB ' ' A' ' 12' ' ' GLN . 2.6 mt -44.22 -61.84 1.36 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 109.296 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.734 HD12 ' O ' ' A' ' 27' ' ' MET . 2.1 mt -43.01 -60.07 1.77 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 109.316 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 2.0 m120 -50.48 -58.01 6.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.468 1.105 . . . . 0.0 109.338 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 33' ' ' THR . . . . . 0.545 HG23 ' O ' ' A' ' 29' ' ' ALA . 22.5 p -74.55 -141.74 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.471 1.107 . . . . 0.0 110.347 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -160.92 -44.48 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 109.968 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 33.2 p -97.28 175.41 6.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 110.366 -179.955 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 36' ' ' MET . . . . . 0.422 ' HE3' ' HA ' ' A' ' 12' ' ' GLN . 5.0 ttt -75.31 -55.64 5.5 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 111.009 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 -42.21 -53.11 4.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.512 1.133 . . . . 0.0 110.339 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 19.1 mt-30 -56.02 -55.7 29.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.555 1.16 . . . . 0.0 110.258 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -40.86 -47.69 2.98 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.557 1.161 . . . . 0.0 109.338 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.4 m -49.53 -56.73 8.83 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 110.361 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 5.1 tp10 -46.73 -61.61 1.76 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 110.289 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 42' ' ' TYR . . . . . 0.789 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 44.1 t80 -38.18 -55.05 1.34 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.46 1.1 . . . . 0.0 110.988 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 43' ' ' LEU . . . . . 0.673 HD22 ' CG ' ' A' ' 21' ' ' PHE . 6.4 mt -64.35 -61.04 2.48 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.117 . . . . 0.0 109.284 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 7.8 mt . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.485 1.116 . . . . 0.0 109.302 179.984 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 66.3 mt-30 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.324 -0.25 . . . . 0.0 110.324 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -38.82 -72.02 0.07 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 110.336 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 12' ' ' GLN . . . . . 0.651 ' CB ' HD11 ' A' ' 30' ' ' LEU . 0.2 OUTLIER -52.34 -50.75 61.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.12 . . . . 0.0 110.308 179.978 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -46.81 -61.79 1.69 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.543 1.152 . . . . 0.0 109.339 179.949 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -58.94 -47.14 86.13 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 0.0 110.268 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 65.9 mm-40 -48.83 -59.0 3.93 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.468 1.105 . . . . 0.0 110.343 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.798 HD13 ' CD1' ' A' ' 43' ' ' LEU . 42.6 mt -61.33 -54.81 39.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.426 1.079 . . . . 0.0 109.309 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 2.3 mmm -46.03 -31.59 2.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.116 . . . . 0.0 110.968 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 7.1 t0 -65.14 -46.13 82.19 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.488 1.118 . . . . 0.0 109.321 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -52.52 -27.21 15.49 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.559 1.162 . . . . 0.0 110.988 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 114.53 71.12 0.52 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.524 1.14 . . . . 0.0 110.997 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 21' ' ' PHE . . . . . 0.741 ' CG ' HD22 ' A' ' 43' ' ' LEU . 8.8 m-85 -138.4 175.63 9.4 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 0.744 . . . . 0.0 110.995 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 44.2 p -94.6 132.88 38.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.541 1.151 . . . . 0.0 110.455 179.961 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 42.2 ttt-85 -50.87 -40.86 57.45 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.535 1.147 . . . . 0.0 110.322 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 8.2 tt0 -52.66 -59.88 3.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.123 . . . . 0.0 110.297 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 25' ' ' HIS . . . . . 0.791 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 3.0 t-80 -62.32 -46.78 87.2 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 0.0 109.583 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 26' ' ' ALA . . . . . 0.433 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -47.92 -50.64 26.26 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.501 1.125 . . . . 0.0 109.313 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 27' ' ' MET . . . . . 0.462 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -59.38 -58.82 6.93 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.463 1.102 . . . . 0.0 111.018 179.964 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 7.1 tp10 -54.32 -37.34 64.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.535 1.147 . . . . 0.0 110.332 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.433 ' HB3' ' O ' ' A' ' 26' ' ' ALA . . . -52.1 -71.66 0.06 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.445 1.091 . . . . 0.0 109.322 179.934 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.651 HD11 ' CB ' ' A' ' 12' ' ' GLN . 2.2 mt -48.79 -55.52 11.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.462 1.101 . . . . 0.0 109.289 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.462 HD12 ' O ' ' A' ' 27' ' ' MET . 4.5 mt -43.88 -59.0 2.45 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 0.0 109.353 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.9 m120 -56.96 -53.9 52.72 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.282 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 73.0 p -75.41 -157.78 0.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.101 . . . . 0.0 110.359 -179.964 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 5.7 m -145.62 -50.42 0.24 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.133 . . . . 0.0 109.996 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 69.2 p -93.33 174.31 7.28 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.515 1.134 . . . . 0.0 110.444 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 36' ' ' MET . . . . . 0.553 ' O ' ' HB3' ' A' ' 39' ' ' ALA . 3.1 ttt -66.53 -59.5 3.58 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 110.985 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -41.69 -64.66 0.54 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.49 1.119 . . . . 0.0 110.242 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 32.9 mt-30 -39.78 -51.2 2.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 110.32 -179.952 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 39' ' ' ALA . . . . . 0.565 ' HB1' HD11 ' A' ' 16' ' ' LEU . . . -45.24 -55.44 5.85 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.13 . . . . 0.0 109.286 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.4 m -44.78 -54.01 6.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 110.371 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -45.69 -60.44 2.21 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.137 . . . . 0.0 110.326 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 42' ' ' TYR . . . . . 0.791 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 45.6 t80 -41.26 -56.79 2.31 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 0.0 111.042 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 43' ' ' LEU . . . . . 0.798 ' CD1' HD13 ' A' ' 16' ' ' LEU . 4.3 mt -64.24 -58.48 6.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.461 1.101 . . . . 0.0 109.281 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 26.2 mt . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.141 . . . . 0.0 109.291 -180.0 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 59.3 mt-30 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 110.292 -0.262 . . . . 0.0 110.292 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 11' ' ' GLN . . . . . 0.406 ' HB3' ' NE2' ' A' ' 12' ' ' GLN . 0.0 OUTLIER -38.8 -72.04 0.07 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 110.336 179.997 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 12' ' ' GLN . . . . . 0.665 ' CB ' HD11 ' A' ' 30' ' ' LEU . 1.8 mp0 -49.75 -51.26 40.36 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.11 . . . . 0.0 110.279 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.1 tp -48.4 -63.54 1.05 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 0.0 109.272 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -57.41 -47.7 81.04 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.458 1.099 . . . . 0.0 110.297 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 71.2 mm-40 -49.61 -58.39 5.34 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.511 1.132 . . . . 0.0 110.355 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.922 HD13 ' CD1' ' A' ' 43' ' ' LEU . 41.4 mt -61.91 -54.18 45.42 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.516 1.135 . . . . 0.0 109.333 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 2.5 mmm -45.97 -29.95 1.62 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.123 . . . . 0.0 110.957 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -70.4 -48.54 55.64 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.515 1.134 . . . . 0.0 109.3 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -47.68 -31.43 4.65 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.127 . . . . 0.0 110.987 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 118.81 64.9 0.3 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.483 1.114 . . . . 0.0 111.02 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 21' ' ' PHE . . . . . 0.758 ' CG ' HD22 ' A' ' 43' ' ' LEU . 8.2 m-85 -133.52 172.58 12.54 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.473 0.749 . . . . 0.0 111.028 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 36.1 p -93.28 129.82 39.23 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 110.408 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 20.6 ttt180 -45.2 -54.9 6.36 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.142 . . . . 0.0 110.256 -179.95 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -39.28 -65.57 0.36 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.546 1.154 . . . . 0.0 110.316 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 25' ' ' HIS . . . . . 0.596 ' NE2' ' CE1' ' A' ' 42' ' ' TYR . 5.7 t60 -57.05 -49.43 75.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 109.629 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 26' ' ' ALA . . . . . 0.406 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -44.97 -56.95 4.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 0.0 109.285 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 27' ' ' MET . . . . . 0.648 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -56.1 -50.42 71.08 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.132 . . . . 0.0 110.978 179.99 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 7.9 tp10 -57.8 -41.08 81.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 110.287 -179.935 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.492 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -51.12 -71.76 0.06 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.467 1.104 . . . . 0.0 109.281 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.665 HD11 ' CB ' ' A' ' 12' ' ' GLN . 2.6 mt -44.88 -61.17 1.71 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.091 . . . . 0.0 109.298 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.648 HD12 ' O ' ' A' ' 27' ' ' MET . 4.6 mt -41.96 -63.11 0.78 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.554 1.159 . . . . 0.0 109.318 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 2.0 m120 -50.75 -57.99 7.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.136 . . . . 0.0 109.281 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 33' ' ' THR . . . . . 0.426 ' HB ' ' CB ' ' A' ' 38' ' ' GLN . 65.3 p -72.62 -151.03 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.466 1.104 . . . . 0.0 110.395 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 6.6 t -151.93 -45.87 0.11 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 110.017 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 71.1 p -98.61 176.36 5.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.134 . . . . 0.0 110.426 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 4.0 ttt -71.17 -53.44 14.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.573 1.171 . . . . 0.0 111.031 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 2.9 tt0 -45.75 -52.15 11.49 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.552 1.158 . . . . 0.0 110.295 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 38' ' ' GLN . . . . . 0.426 ' CB ' ' HB ' ' A' ' 33' ' ' THR . 52.0 mt-30 -54.79 -57.1 12.9 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.141 . . . . 0.0 110.304 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -40.58 -49.94 2.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.455 1.097 . . . . 0.0 109.294 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.5 m -48.56 -58.1 5.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 0.0 110.383 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -44.18 -62.15 1.25 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 110.307 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 42' ' ' TYR . . . . . 0.596 ' CE1' ' NE2' ' A' ' 25' ' ' HIS . 45.9 t80 -37.84 -54.92 1.23 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 0.0 111.004 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 43' ' ' LEU . . . . . 0.922 ' CD1' HD13 ' A' ' 16' ' ' LEU . 5.6 mt -66.05 -50.49 63.97 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.118 . . . . 0.0 109.317 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 65.5 mt . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 0.0 109.297 -179.96 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 1.4 mt-30 . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 110.273 -0.269 . . . . 0.0 110.273 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -42.98 -72.06 0.07 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 1.109 . . . . 0.0 110.339 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 12' ' ' GLN . . . . . 0.545 ' CB ' HD21 ' A' ' 30' ' ' LEU . 1.2 mp0 -51.83 -49.11 63.48 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.104 . . . . 0.0 110.251 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.438 HD11 ' HG3' ' A' ' 23' ' ' ARG . 3.2 tp -47.59 -61.73 1.79 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 109.326 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -57.52 -46.34 83.93 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.546 1.154 . . . . 0.0 110.313 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 15' ' ' GLN . . . . . 0.478 ' HG3' ' HE1' ' A' ' 36' ' ' MET . 1.9 mm-40 -46.01 -55.16 7.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.543 1.152 . . . . 0.0 110.357 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.713 HD11 ' HB1' ' A' ' 39' ' ' ALA . 15.4 mt -68.77 -56.94 6.44 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.481 1.113 . . . . 0.0 109.272 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 3.6 mmm -42.94 -27.25 0.18 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.458 1.099 . . . . 0.0 110.98 179.951 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -69.43 -47.18 64.87 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.127 . . . . 0.0 109.312 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 19' ' ' MET . . . . . 0.443 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.6 OUTLIER -50.02 -31.42 12.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 110.998 179.967 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 116.69 68.17 0.4 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.502 1.126 . . . . 0.0 110.946 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 21' ' ' PHE . . . . . 0.549 ' CZ ' ' HB3' ' A' ' 43' ' ' LEU . 7.1 m-85 -135.54 173.18 12.0 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.474 0.75 . . . . 0.0 110.985 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 48.5 p -90.33 129.7 36.52 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 0.0 110.394 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 23' ' ' ARG . . . . . 0.438 ' HG3' HD11 ' A' ' 13' ' ' LEU . 28.6 ttt180 -50.75 -38.33 47.13 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 110.306 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -49.41 -66.04 0.46 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.441 1.088 . . . . 0.0 110.306 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 25' ' ' HIS . . . . . 0.796 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 1.8 t-80 -58.97 -50.26 74.73 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.123 . . . . 0.0 109.609 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 26' ' ' ALA . . . . . 0.555 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -43.23 -57.23 3.07 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.492 1.12 . . . . 0.0 109.29 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 27' ' ' MET . . . . . 0.619 ' O ' HD12 ' A' ' 31' ' ' LEU . 10.0 mmm -51.61 -64.92 0.66 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 110.982 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.4 tp10 -49.88 -41.92 46.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 110.263 -179.96 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.555 ' HB3' ' O ' ' A' ' 26' ' ' ALA . . . -47.46 -70.95 0.08 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.284 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.545 HD21 ' CB ' ' A' ' 12' ' ' GLN . 2.2 mt -46.91 -61.72 1.73 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.521 1.138 . . . . 0.0 109.296 -179.949 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.619 HD12 ' O ' ' A' ' 27' ' ' MET . 1.5 mt -40.9 -53.89 2.82 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.449 1.093 . . . . 0.0 109.273 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 2.1 m120 -60.76 -56.41 21.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 109.328 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 33' ' ' THR . . . . . 0.524 HG23 ' O ' ' A' ' 29' ' ' ALA . 50.7 p -71.03 -154.68 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.475 1.109 . . . . 0.0 110.392 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 7.6 t -150.84 -46.13 0.12 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 110.0 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 64.6 p -98.25 170.37 8.93 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.446 1.091 . . . . 0.0 110.431 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 36' ' ' MET . . . . . 0.478 ' HE1' ' HG3' ' A' ' 15' ' ' GLN . 2.5 ttt -67.2 -57.13 7.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.463 1.102 . . . . 0.0 110.986 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 43.2 tt0 -43.18 -49.53 6.48 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.452 1.095 . . . . 0.0 110.258 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 77.6 mt-30 -53.3 -56.31 17.64 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.142 . . . . 0.0 110.291 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 39' ' ' ALA . . . . . 0.713 ' HB1' HD11 ' A' ' 16' ' ' LEU . . . -40.39 -50.03 2.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.468 1.105 . . . . 0.0 109.321 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.4 m -47.95 -57.41 5.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 110.394 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -46.88 -61.98 1.61 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.454 1.096 . . . . 0.0 110.311 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 42' ' ' TYR . . . . . 0.796 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 32.6 t80 -37.77 -47.99 1.05 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 0.0 110.969 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 43' ' ' LEU . . . . . 0.621 HD12 HD13 ' A' ' 16' ' ' LEU . 19.1 mt -73.54 -48.79 30.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 109.324 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 96.5 mt . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 109.301 -179.995 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 63.2 mt-30 . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 110.315 -0.254 . . . . 0.0 110.315 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -39.45 -72.09 0.07 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 110.281 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 12' ' ' GLN . . . . . 0.761 ' CB ' HD21 ' A' ' 30' ' ' LEU . 1.3 mp0 -51.36 -51.52 53.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 0.0 110.318 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.478 HD11 ' HG3' ' A' ' 23' ' ' ARG . 0.7 OUTLIER -44.41 -59.92 2.19 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 109.308 179.98 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 1.4 mm-40 -57.21 -45.7 83.59 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.456 1.097 . . . . 0.0 110.278 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 15' ' ' GLN . . . . . 0.646 ' HG3' ' HE1' ' A' ' 36' ' ' MET . 2.4 mm-40 -48.48 -60.15 2.92 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.504 1.128 . . . . 0.0 110.289 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.896 HD13 ' CD1' ' A' ' 43' ' ' LEU . 20.0 mt -61.85 -51.69 67.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.541 1.151 . . . . 0.0 109.312 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 7.2 mmm -45.66 -29.44 1.24 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.468 1.105 . . . . 0.0 110.948 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 2.7 t0 -71.62 -50.16 33.4 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.511 1.132 . . . . 0.0 109.25 -179.963 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -45.49 -31.36 1.73 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 1.153 . . . . 0.0 110.998 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 116.28 61.56 0.34 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.509 1.131 . . . . 0.0 110.99 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 21' ' ' PHE . . . . . 0.703 ' CG ' HD22 ' A' ' 43' ' ' LEU . 7.0 m-85 -129.61 174.58 9.54 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.495 0.762 . . . . 0.0 111.02 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 7.4 p -92.54 136.93 32.8 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.512 1.132 . . . . 0.0 110.436 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 23' ' ' ARG . . . . . 0.478 ' HG3' HD11 ' A' ' 13' ' ' LEU . 19.9 ttt180 -54.16 -50.34 67.23 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 110.282 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 24.1 mt-10 -42.69 -67.57 0.26 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.547 1.155 . . . . 0.0 110.31 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 25' ' ' HIS . . . . . 0.789 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 3.5 t-80 -56.73 -49.45 75.16 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.531 1.144 . . . . 0.0 109.615 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 26' ' ' ALA . . . . . 0.51 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -44.78 -57.57 3.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.47 1.106 . . . . 0.0 109.289 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 27' ' ' MET . . . . . 0.683 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -52.76 -55.28 23.98 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.485 1.115 . . . . 0.0 111.001 179.999 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 18.3 tp10 -56.23 -40.08 73.55 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.519 1.137 . . . . 0.0 110.312 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.51 ' HB3' ' O ' ' A' ' 26' ' ' ALA . . . -49.93 -70.54 0.08 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.109 . . . . 0.0 109.337 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.761 HD21 ' CB ' ' A' ' 12' ' ' GLN . 1.9 mt -48.8 -57.65 6.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.502 1.126 . . . . 0.0 109.266 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.683 HD12 ' O ' ' A' ' 27' ' ' MET . 2.5 mt -43.29 -58.76 2.38 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.497 1.123 . . . . 0.0 109.292 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 2.1 m120 -57.01 -57.1 14.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 109.272 -179.957 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 79.2 p -69.57 -162.13 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.535 1.147 . . . . 0.0 110.376 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -138.93 -50.33 0.53 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.15 . . . . 0.0 110.021 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 76.4 p -96.0 -179.39 4.67 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.137 . . . . 0.0 110.407 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 36' ' ' MET . . . . . 0.646 ' HE1' ' HG3' ' A' ' 15' ' ' GLN . 3.7 ttt -72.5 -57.24 4.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 110.973 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -42.74 -62.98 0.86 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.11 . . . . 0.0 110.294 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 12.5 mt-30 -41.64 -53.7 3.47 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 110.314 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 39' ' ' ALA . . . . . 0.512 ' HB3' ' O ' ' A' ' 36' ' ' MET . . . -42.46 -52.69 4.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 109.287 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.4 m -45.7 -54.91 7.11 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.113 . . . . 0.0 110.4 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -46.2 -62.19 1.45 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.142 . . . . 0.0 110.307 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 42' ' ' TYR . . . . . 0.789 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 46.1 t80 -38.17 -55.98 1.24 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.472 1.108 . . . . 0.0 111.027 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 43' ' ' LEU . . . . . 0.896 ' CD1' HD13 ' A' ' 16' ' ' LEU . 6.0 mt -64.93 -51.81 59.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.13 . . . . 0.0 109.34 179.948 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 30.8 mt . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.448 1.092 . . . . 0.0 109.287 -179.992 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.303 -0.258 . . . . 0.0 110.303 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -40.03 -72.0 0.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.12 . . . . 0.0 110.327 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 12' ' ' GLN . . . . . 0.488 ' HB3' HD11 ' A' ' 30' ' ' LEU . 1.2 mp0 -53.76 -52.52 59.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 110.3 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.648 HD11 ' HG3' ' A' ' 23' ' ' ARG . 1.9 tp -44.19 -42.87 6.75 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.521 1.138 . . . . 0.0 109.304 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -64.06 -59.92 3.87 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.51 1.131 . . . . 0.0 110.286 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 15' ' ' GLN . . . . . 0.427 ' CG ' ' HE3' ' A' ' 36' ' ' MET . 9.5 mm100 -45.45 -44.14 12.01 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.503 1.127 . . . . 0.0 110.318 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.79 HD13 HD11 ' A' ' 43' ' ' LEU . 60.3 mt -67.18 -58.02 5.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 109.339 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -48.33 -31.85 6.62 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.505 1.128 . . . . 0.0 111.002 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -68.0 -54.51 17.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.45 1.094 . . . . 0.0 109.283 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -43.28 -27.72 0.26 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.456 1.097 . . . . 0.0 110.984 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 111.29 69.1 0.57 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.522 1.139 . . . . 0.0 110.997 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 21' ' ' PHE . . . . . 0.568 ' CZ ' ' HB3' ' A' ' 43' ' ' LEU . 6.1 m-85 -137.61 -172.7 3.29 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.499 0.764 . . . . 0.0 110.967 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 27.9 p -111.73 134.63 53.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.104 . . . . 0.0 110.405 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 23' ' ' ARG . . . . . 0.648 ' HG3' HD11 ' A' ' 13' ' ' LEU . 41.0 ttt180 -49.98 -38.69 38.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.104 . . . . 0.0 110.285 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -48.96 -65.45 0.57 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 110.277 -179.949 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 25' ' ' HIS . . . . . 0.799 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 2.1 t-80 -62.31 -54.69 36.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 109.581 -179.97 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 26' ' ' ALA . . . . . 0.403 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -40.4 -50.15 2.85 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.436 1.085 . . . . 0.0 109.326 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 27' ' ' MET . . . . . 0.71 ' O ' HD12 ' A' ' 31' ' ' LEU . 21.5 mmm -57.97 -63.23 1.33 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.479 1.112 . . . . 0.0 110.97 -179.959 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 20.5 tp10 -51.96 -39.94 60.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.548 1.155 . . . . 0.0 110.331 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.531 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -49.96 -70.86 0.08 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.477 1.111 . . . . 0.0 109.316 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.488 HD11 ' HB3' ' A' ' 12' ' ' GLN . 2.2 mt -47.42 -61.8 1.74 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 109.327 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.71 HD12 ' O ' ' A' ' 27' ' ' MET . 1.8 mt -40.57 -55.2 2.38 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.439 1.087 . . . . 0.0 109.309 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.7 m120 -58.16 -55.04 40.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.541 1.151 . . . . 0.0 109.295 179.953 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 33' ' ' THR . . . . . 0.406 ' HB ' ' CB ' ' A' ' 38' ' ' GLN . 74.6 p -74.6 -162.12 0.15 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.552 1.157 . . . . 0.0 110.41 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 2.6 t -137.2 -47.04 0.57 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 109.978 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 81.0 p -99.82 170.82 8.27 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.476 1.11 . . . . 0.0 110.427 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 36' ' ' MET . . . . . 0.523 ' O ' ' HB3' ' A' ' 39' ' ' ALA . 4.1 ttt -63.4 -58.76 6.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.546 1.154 . . . . 0.0 111.017 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -40.01 -59.73 1.17 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.458 1.099 . . . . 0.0 110.264 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 38' ' ' GLN . . . . . 0.406 ' CB ' ' HB ' ' A' ' 33' ' ' THR . 39.3 mt-30 -45.11 -49.66 11.65 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.476 1.11 . . . . 0.0 110.291 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 39' ' ' ALA . . . . . 0.532 ' HB1' HD11 ' A' ' 16' ' ' LEU . . . -46.83 -44.7 19.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 109.255 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.5 m -53.47 -60.06 3.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 110.395 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 7.0 tt0 -42.3 -60.71 1.39 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.487 1.117 . . . . 0.0 110.279 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 42' ' ' TYR . . . . . 0.799 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 42.6 t80 -40.46 -52.82 2.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.512 1.132 . . . . 0.0 111.015 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 43' ' ' LEU . . . . . 0.79 HD11 HD13 ' A' ' 16' ' ' LEU . 4.7 mt -68.36 -42.79 78.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.529 1.143 . . . . 0.0 109.283 -179.949 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 71.7 mt . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.54 1.15 . . . . 0.0 109.323 179.953 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 85.8 mt-30 . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 110.313 -0.254 . . . . 0.0 110.313 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -38.81 -72.03 0.07 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.141 . . . . 0.0 110.307 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 12' ' ' GLN . . . . . 0.64 ' CB ' HD21 ' A' ' 30' ' ' LEU . 0.2 OUTLIER -50.98 -53.35 33.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.148 . . . . 0.0 110.32 179.951 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -45.49 -58.0 3.7 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.488 1.117 . . . . 0.0 109.333 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -60.1 -48.48 81.53 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 110.286 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 64.7 mm-40 -50.62 -53.51 30.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.456 1.098 . . . . 0.0 110.341 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.531 HD13 ' CD1' ' A' ' 43' ' ' LEU . 16.5 mt -65.11 -57.17 9.29 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.473 1.108 . . . . 0.0 109.319 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 3.2 mmm -44.14 -31.16 0.89 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.566 1.166 . . . . 0.0 111.031 179.956 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 3.9 t70 -64.72 -51.49 62.14 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 1.129 . . . . 0.0 109.295 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -43.82 -37.23 2.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 110.984 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 121.55 66.11 0.24 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.455 1.097 . . . . 0.0 110.96 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 21' ' ' PHE . . . . . 0.57 ' CE2' ' HB3' ' A' ' 43' ' ' LEU . 8.2 m-85 -131.77 -178.92 5.09 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 0.771 . . . . 0.0 111.005 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 16.5 p -99.98 131.71 45.78 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.104 . . . . 0.0 110.398 179.948 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 23' ' ' ARG . . . . . 0.468 ' HA ' ' HB3' ' A' ' 26' ' ' ALA . 28.8 ttt-85 -47.41 -43.3 23.53 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.455 1.097 . . . . 0.0 110.296 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -47.88 -62.14 1.61 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 110.289 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 25' ' ' HIS . . . . . 0.8 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 1.6 t-80 -66.62 -41.28 88.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.565 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 26' ' ' ALA . . . . . 0.468 ' HB3' ' HA ' ' A' ' 23' ' ' ARG . . . -52.02 -54.19 32.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.452 1.095 . . . . 0.0 109.296 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 27' ' ' MET . . . . . 0.584 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -59.55 -61.2 2.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.574 1.171 . . . . 0.0 111.005 -179.979 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 28' ' ' GLU . . . . . 0.414 ' HG3' ' ND2' ' A' ' 32' ' ' ASN . 27.9 tt0 -50.19 -47.37 54.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.547 1.155 . . . . 0.0 110.32 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.414 ' O ' HG23 ' A' ' 33' ' ' THR . . . -42.07 -69.52 0.13 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.103 . . . . 0.0 109.308 179.95 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.64 HD21 ' CB ' ' A' ' 12' ' ' GLN . 2.6 mt -44.82 -63.64 0.87 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 109.26 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.584 HD12 ' O ' ' A' ' 27' ' ' MET . 1.3 mt -41.52 -55.81 2.74 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.535 1.147 . . . . 0.0 109.337 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 32' ' ' ASN . . . . . 0.414 ' ND2' ' HG3' ' A' ' 28' ' ' GLU . 1.2 m-80 -50.6 -48.32 57.87 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 109.292 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 33' ' ' THR . . . . . 0.414 HG23 ' O ' ' A' ' 29' ' ' ALA . 19.3 p -92.88 -161.13 0.81 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.471 1.107 . . . . 0.0 110.41 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 7.6 t -138.44 -46.55 0.51 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 110.005 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 67.2 p -91.6 172.4 8.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.094 . . . . 0.0 110.397 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 3.9 ttt -70.15 -62.3 1.44 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 110.979 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 4.8 mt-10 -40.25 -53.72 2.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 110.266 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 30.0 mt-30 -48.58 -57.74 5.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.128 . . . . 0.0 110.279 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -41.81 -57.68 2.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 109.295 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 40' ' ' THR . . . . . 0.596 HG22 HD11 ' A' ' 44' ' ' LEU . 2.3 m -38.77 -53.06 1.7 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.531 1.145 . . . . 0.0 110.371 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 14.9 tt0 -47.27 -64.27 0.83 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 110.263 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 42' ' ' TYR . . . . . 0.8 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 39.7 t80 -37.99 -52.36 1.37 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.136 . . . . 0.0 110.972 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 43' ' ' LEU . . . . . 0.57 ' HB3' ' CE2' ' A' ' 21' ' ' PHE . 12.0 mt -67.43 -61.44 1.9 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.444 1.09 . . . . 0.0 109.298 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 44' ' ' LEU . . . . . 0.596 HD11 HG22 ' A' ' 40' ' ' THR . 60.4 mt . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.546 1.154 . . . . 0.0 109.264 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 72.1 mt-30 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.283 -0.265 . . . . 0.0 110.283 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -38.93 -71.96 0.07 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.541 1.151 . . . . 0.0 110.251 -179.958 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 12' ' ' GLN . . . . . 0.647 ' CB ' HD21 ' A' ' 30' ' ' LEU . 1.1 mp0 -52.33 -52.58 52.42 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 0.0 110.326 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.408 ' N ' HD11 ' A' ' 30' ' ' LEU . 2.1 tp -43.02 -45.63 5.21 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 109.291 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -62.89 -56.29 18.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 110.266 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 15' ' ' GLN . . . . . 0.513 ' CB ' ' CE ' ' A' ' 36' ' ' MET . 2.7 mm100 -49.81 -44.08 49.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.123 . . . . 0.0 110.31 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.546 HD13 HD11 ' A' ' 43' ' ' LEU . 23.5 mt -67.85 -57.51 6.15 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.136 . . . . 0.0 109.313 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 3.3 mmm -50.73 -27.21 6.65 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.15 . . . . 0.0 110.975 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -72.16 -52.75 15.14 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.482 1.114 . . . . 0.0 109.287 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 2.1 mtm -45.49 -28.58 0.94 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.492 1.12 . . . . 0.0 111.013 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 113.96 67.83 0.48 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.498 1.124 . . . . 0.0 110.967 179.974 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 21' ' ' PHE . . . . . 0.667 ' CG ' HD22 ' A' ' 43' ' ' LEU . 7.0 m-85 -137.3 174.99 10.01 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 0.772 . . . . 0.0 111.029 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 71.9 p -97.47 129.75 44.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 110.405 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 20.0 ttt180 -48.73 -38.48 21.71 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 110.29 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 3.6 tt0 -51.81 -64.8 0.7 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 0.0 110.317 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 25' ' ' HIS . . . . . 0.795 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 6.5 t-80 -61.95 -45.64 92.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 109.617 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 26' ' ' ALA . . . . . 0.525 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -47.22 -64.5 0.77 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 109.299 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 27' ' ' MET . . . . . 0.79 ' O ' HD12 ' A' ' 31' ' ' LEU . 7.1 mmm -42.74 -57.94 2.54 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.155 . . . . 0.0 110.996 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 3.4 tp10 -57.9 -40.86 81.35 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 110.305 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.525 ' HB3' ' O ' ' A' ' 26' ' ' ALA . . . -50.78 -67.94 0.21 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.535 1.147 . . . . 0.0 109.326 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.647 HD21 ' CB ' ' A' ' 12' ' ' GLN . 3.6 mt -47.16 -63.91 0.92 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.56 1.163 . . . . 0.0 109.334 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.79 HD12 ' O ' ' A' ' 27' ' ' MET . 2.5 mt -40.38 -58.69 1.48 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.507 1.129 . . . . 0.0 109.295 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.5 m120 -48.73 -54.66 14.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 0.0 109.266 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 33' ' ' THR . . . . . 0.428 ' HB ' ' CB ' ' A' ' 38' ' ' GLN . 76.2 p -81.32 -161.83 0.45 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 0.0 110.39 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -137.56 -46.16 0.55 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.149 . . . . 0.0 109.986 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 74.6 p -95.66 173.11 7.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.146 . . . . 0.0 110.41 179.949 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 36' ' ' MET . . . . . 0.513 ' CE ' ' CB ' ' A' ' 15' ' ' GLN . 3.4 ttt -66.96 -58.08 5.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.554 1.159 . . . . 0.0 111.019 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 37' ' ' GLU . . . . . 0.435 ' O ' ' CB ' ' A' ' 40' ' ' THR . 17.4 mt-10 -42.77 -61.49 1.24 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 110.273 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 38' ' ' GLN . . . . . 0.428 ' CB ' ' HB ' ' A' ' 33' ' ' THR . 54.9 mt-30 -39.64 -57.49 1.49 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 0.0 110.295 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 39' ' ' ALA . . . . . 0.423 ' HB3' ' O ' ' A' ' 36' ' ' MET . . . -41.21 -45.29 2.83 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.436 1.085 . . . . 0.0 109.303 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 40' ' ' THR . . . . . 0.435 ' CB ' ' O ' ' A' ' 37' ' ' GLU . 3.1 m -46.83 -64.39 0.78 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.138 . . . . 0.0 110.394 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 3.5 tt0 -40.52 -62.88 0.71 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.121 . . . . 0.0 110.288 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 42' ' ' TYR . . . . . 0.795 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 27.9 t80 -40.33 -62.01 0.82 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.492 1.12 . . . . 0.0 111.015 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 43' ' ' LEU . . . . . 0.667 HD22 ' CG ' ' A' ' 21' ' ' PHE . 5.3 mt -58.62 -42.07 87.37 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 109.272 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 8.5 mt . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.536 1.148 . . . . 0.0 109.349 -179.985 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 20.1 mt-30 . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 110.32 -0.252 . . . . 0.0 110.32 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -38.85 -71.77 0.07 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 110.289 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 12' ' ' GLN . . . . . 0.703 ' CB ' HD11 ' A' ' 30' ' ' LEU . 0.1 OUTLIER -49.7 -51.71 36.46 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.553 1.158 . . . . 0.0 110.312 -179.992 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 3.4 tp -47.89 -52.65 18.49 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.519 1.137 . . . . 0.0 109.286 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 1.4 mm-40 -62.18 -51.43 67.84 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.468 1.105 . . . . 0.0 110.258 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 15' ' ' GLN . . . . . 0.485 ' CB ' ' CE ' ' A' ' 36' ' ' MET . 13.6 mm100 -50.61 -48.58 57.83 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.523 1.139 . . . . 0.0 110.326 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.742 HD13 ' CD1' ' A' ' 43' ' ' LEU . 70.9 mt -69.6 -56.27 7.77 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.53 1.144 . . . . 0.0 109.259 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 5.7 mmm -46.35 -26.83 0.9 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 110.96 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 36.4 t0 -73.16 -48.09 38.36 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.523 1.139 . . . . 0.0 109.298 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 1.1 mtm -49.94 -24.44 2.55 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.497 1.123 . . . . 0.0 111.028 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 108.64 73.57 0.8 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.467 1.105 . . . . 0.0 111.053 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 21' ' ' PHE . . . . . 0.558 ' CZ ' ' HB3' ' A' ' 43' ' ' LEU . 5.7 m-85 -143.39 169.06 18.38 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.507 0.769 . . . . 0.0 111.058 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 76.3 p -88.63 131.18 35.08 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 110.434 179.946 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 23' ' ' ARG . . . . . 0.403 ' HA ' ' HB3' ' A' ' 26' ' ' ALA . 19.6 ttt-85 -48.33 -38.71 19.79 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 0.0 110.306 -179.963 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 6.3 mt-10 -50.67 -62.82 1.37 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.498 1.123 . . . . 0.0 110.272 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 25' ' ' HIS . . . . . 0.803 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 1.7 t-80 -63.56 -41.75 98.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 109.619 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 26' ' ' ALA . . . . . 0.403 ' HB3' ' HA ' ' A' ' 23' ' ' ARG . . . -52.35 -49.84 63.53 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.112 . . . . 0.0 109.297 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 27' ' ' MET . . . . . 0.69 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -63.35 -62.8 1.45 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.443 1.089 . . . . 0.0 110.999 179.985 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 28' ' ' GLU . . . . . 0.404 ' HG3' ' ND2' ' A' ' 32' ' ' ASN . 3.3 tp10 -50.77 -38.28 47.07 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 1.129 . . . . 0.0 110.297 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.415 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -54.11 -71.16 0.08 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.557 1.161 . . . . 0.0 109.287 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.703 HD11 ' CB ' ' A' ' 12' ' ' GLN . 4.0 mt -42.74 -61.28 1.29 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 109.297 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.69 HD12 ' O ' ' A' ' 27' ' ' MET . 1.6 mt -45.87 -50.9 13.89 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.151 . . . . 0.0 109.327 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 32' ' ' ASN . . . . . 0.404 ' ND2' ' HG3' ' A' ' 28' ' ' GLU . 0.9 OUTLIER -54.96 -47.18 74.87 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.118 . . . . 0.0 109.331 179.969 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 21.7 p -92.04 -160.64 0.75 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 110.394 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 51.4 m -136.8 -45.83 0.59 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.482 1.114 . . . . 0.0 109.991 -179.963 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 33.7 p -95.14 173.98 7.29 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 110.368 -179.951 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 36' ' ' MET . . . . . 0.485 ' CE ' ' CB ' ' A' ' 15' ' ' GLN . 4.1 ttt -70.71 -62.15 1.5 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 111.032 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 9.2 mm-40 -38.89 -57.34 1.25 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 110.313 179.961 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 43.6 mt-30 -44.52 -55.53 5.03 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.472 1.108 . . . . 0.0 110.339 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 39' ' ' ALA . . . . . 0.491 ' HB1' HD11 ' A' ' 16' ' ' LEU . . . -41.2 -53.61 3.12 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.513 1.133 . . . . 0.0 109.292 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.5 m -41.83 -60.23 1.44 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.527 1.142 . . . . 0.0 110.384 -179.943 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -41.86 -63.24 0.76 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.526 1.141 . . . . 0.0 110.364 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 42' ' ' TYR . . . . . 0.803 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 41.7 t80 -38.51 -52.96 1.6 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.109 . . . . 0.0 110.991 179.956 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 43' ' ' LEU . . . . . 0.742 ' CD1' HD13 ' A' ' 16' ' ' LEU . 4.3 mt -67.92 -52.22 38.73 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 109.313 -179.96 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 47.0 mt . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.435 1.084 . . . . 0.0 109.297 179.967 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 19.2 mt-30 . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 110.288 -0.264 . . . . 0.0 110.288 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -38.85 -72.07 0.07 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 110.324 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 12' ' ' GLN . . . . . 0.458 ' CB ' HD11 ' A' ' 30' ' ' LEU . 1.3 mp0 -50.39 -53.08 31.85 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.139 . . . . 0.0 110.322 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 3.0 tp -44.23 -54.47 5.66 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.482 1.114 . . . . 0.0 109.333 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 1.2 mm-40 -62.01 -47.92 82.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.129 . . . . 0.0 110.301 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -46.12 -50.13 15.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 110.298 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.729 HD13 HD12 ' A' ' 43' ' ' LEU . 15.1 mt -72.63 -57.33 4.21 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.547 1.154 . . . . 0.0 109.266 -179.959 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 6.2 mmm -42.76 -28.55 0.25 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 0.0 110.971 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 3.8 t0 -70.34 -48.37 56.76 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 109.278 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 19' ' ' MET . . . . . 0.429 ' N ' ' O ' ' A' ' 16' ' ' LEU . 59.6 mtp -49.23 -28.27 4.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 110.992 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 114.12 71.81 0.55 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.446 1.092 . . . . 0.0 111.061 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 21' ' ' PHE . . . . . 0.63 ' CG ' HD22 ' A' ' 43' ' ' LEU . 8.7 m-85 -140.96 164.9 29.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.536 0.786 . . . . 0.0 110.997 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 39.0 p -82.66 130.64 35.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.549 1.156 . . . . 0.0 110.394 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 33.7 ttt180 -51.05 -42.32 60.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.535 1.147 . . . . 0.0 110.275 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -46.71 -65.94 0.48 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 110.29 -179.972 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 25' ' ' HIS . . . . . 0.795 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 1.8 t-80 -59.93 -51.28 70.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.139 . . . . 0.0 109.593 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 26' ' ' ALA . . . . . 0.506 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -42.02 -58.34 2.12 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 109.345 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 27' ' ' MET . . . . . 0.629 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -52.68 -62.09 1.87 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.492 1.12 . . . . 0.0 111.006 179.925 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 15.2 tp10 -49.89 -42.06 47.07 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 110.305 -179.968 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.65 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -50.4 -68.03 0.21 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.57 1.169 . . . . 0.0 109.353 179.962 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.458 HD11 ' CB ' ' A' ' 12' ' ' GLN . 3.8 mt -46.81 -59.62 2.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 109.272 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.629 HD12 ' O ' ' A' ' 27' ' ' MET . 1.3 mt -44.1 -53.53 6.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.123 . . . . 0.0 109.283 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 2.0 m120 -60.01 -55.73 30.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.51 1.131 . . . . 0.0 109.294 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 57.2 p -71.07 -163.29 0.08 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 0.0 110.459 179.942 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 1.3 t -137.92 -46.23 0.53 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.124 . . . . 0.0 110.013 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 70.6 p -106.04 170.72 7.74 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 0.0 110.411 179.958 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 36' ' ' MET . . . . . 0.557 ' O ' ' HB3' ' A' ' 39' ' ' ALA . 4.0 ttt -59.46 -57.2 14.0 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 110.994 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 37' ' ' GLU . . . . . 0.404 ' O ' ' N ' ' A' ' 40' ' ' THR . 1.7 mt-10 -38.89 -68.46 0.16 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.1 . . . . 0.0 110.338 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 33.9 mt-30 -38.92 -54.0 1.68 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.516 1.135 . . . . 0.0 110.348 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 39' ' ' ALA . . . . . 0.646 ' HB1' HD11 ' A' ' 16' ' ' LEU . . . -42.72 -48.05 5.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.122 . . . . 0.0 109.281 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 40' ' ' THR . . . . . 0.404 ' N ' ' O ' ' A' ' 37' ' ' GLU . 2.6 m -47.46 -65.54 0.55 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 0.0 110.402 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -40.86 -62.3 0.83 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 110.306 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 42' ' ' TYR . . . . . 0.795 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 24.8 t80 -37.79 -47.88 1.05 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 0.0 110.977 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 43' ' ' LEU . . . . . 0.729 HD12 HD13 ' A' ' 16' ' ' LEU . 25.0 mt -75.87 -54.84 6.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 109.313 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 9.3 mt . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.565 1.166 . . . . 0.0 109.268 -179.958 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 10' ' ' GLN . . . . . 0.401 ' O ' ' C ' ' A' ' 11' ' ' GLN . 41.1 mt-30 . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 110.283 -0.266 . . . . 0.0 110.283 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 11' ' ' GLN . . . . . 0.401 ' C ' ' O ' ' A' ' 10' ' ' GLN . 0.0 OUTLIER -38.91 -72.05 0.07 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.544 1.152 . . . . 0.0 110.253 -179.972 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 12' ' ' GLN . . . . . 0.658 ' CB ' HD11 ' A' ' 30' ' ' LEU . 1.2 mp0 -53.29 -53.38 51.7 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 110.322 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.553 HD11 ' HG3' ' A' ' 23' ' ' ARG . 2.8 tp -44.28 -63.68 0.83 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 109.271 -179.957 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 2.0 mm-40 -59.79 -50.31 74.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.54 1.15 . . . . 0.0 110.325 179.952 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 1.1 mm-40 -44.7 -53.87 6.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.142 . . . . 0.0 110.291 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.606 HD13 ' CD1' ' A' ' 43' ' ' LEU . 9.6 mt -66.03 -54.54 24.62 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.147 . . . . 0.0 109.345 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 4.0 mmm -42.84 -28.84 0.27 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.436 1.085 . . . . 0.0 110.969 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -69.41 -51.33 37.49 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.448 1.093 . . . . 0.0 109.241 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -45.24 -35.34 3.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 110.994 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 121.4 63.6 0.23 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.5 1.125 . . . . 0.0 111.011 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 21' ' ' PHE . . . . . 0.688 ' CG ' HD22 ' A' ' 43' ' ' LEU . 8.8 m-85 -133.23 166.31 22.78 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 0.772 . . . . 0.0 111.019 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 66.4 p -85.48 132.57 34.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 110.385 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 23' ' ' ARG . . . . . 0.553 ' HG3' HD11 ' A' ' 13' ' ' LEU . 70.2 ttt180 -50.82 -49.77 57.91 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 110.315 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 3.2 tt0 -41.87 -65.6 0.43 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.474 1.109 . . . . 0.0 110.282 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 25' ' ' HIS . . . . . 0.791 ' CE1' ' CE2' ' A' ' 42' ' ' TYR . 2.5 t-80 -59.23 -49.28 78.47 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.546 1.154 . . . . 0.0 109.576 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 26' ' ' ALA . . . . . 0.438 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -44.06 -56.06 4.27 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 109.289 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 27' ' ' MET . . . . . 0.447 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -56.84 -59.47 4.99 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.59 1.181 . . . . 0.0 110.972 -179.977 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 12.2 tp10 -50.51 -41.13 53.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 110.268 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.749 ' HB2' ' CD2' ' A' ' 42' ' ' TYR . . . -52.09 -73.01 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.544 1.153 . . . . 0.0 109.275 -179.943 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.658 HD11 ' CB ' ' A' ' 12' ' ' GLN . 5.0 mt -40.87 -56.94 2.09 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.466 1.104 . . . . 0.0 109.278 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.447 HD12 ' O ' ' A' ' 27' ' ' MET . 4.0 mt -49.45 -53.31 23.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.501 1.125 . . . . 0.0 109.283 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.6 m120 -54.67 -46.68 74.07 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.496 1.122 . . . . 0.0 109.286 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 17.6 p -92.32 -158.16 0.57 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.124 . . . . 0.0 110.38 -179.965 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -139.79 -46.31 0.44 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.462 1.101 . . . . 0.0 110.004 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 30.0 p -95.74 171.34 8.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 0.0 110.385 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 2.9 ttt -70.84 -56.7 5.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 110.977 -179.951 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 6.7 mt-10 -41.36 -56.24 2.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 110.286 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 31.7 mt-30 -51.41 -52.28 47.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.439 1.087 . . . . 0.0 110.317 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -45.95 -48.57 16.37 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.458 1.099 . . . . 0.0 109.323 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.2 m -45.01 -55.01 5.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.105 . . . . 0.0 110.395 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 15.8 tt0 -48.85 -58.87 4.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 110.314 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 42' ' ' TYR . . . . . 0.791 ' CE2' ' CE1' ' A' ' 25' ' ' HIS . 46.7 t80 -42.42 -44.04 3.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 0.0 111.025 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 43' ' ' LEU . . . . . 0.688 HD22 ' CG ' ' A' ' 21' ' ' PHE . 15.5 mt -76.07 -49.84 16.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 30.1 mt . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.535 1.147 . . . . 0.0 109.332 179.953 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 10' ' ' GLN . . . . . 0.404 ' O ' ' C ' ' A' ' 11' ' ' GLN . 66.8 mt-30 . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.301 -0.259 . . . . 0.0 110.301 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 11' ' ' GLN . . . . . 0.404 ' C ' ' O ' ' A' ' 10' ' ' GLN . 0.0 OUTLIER -38.64 -71.97 0.07 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.474 1.108 . . . . 0.0 110.346 179.96 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 12' ' ' GLN . . . . . 0.668 ' CB ' HD11 ' A' ' 30' ' ' LEU . 1.3 mp0 -52.28 -51.8 56.48 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 110.312 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.421 ' N ' HD11 ' A' ' 30' ' ' LEU . 3.7 tp -46.75 -67.07 0.31 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.476 1.11 . . . . 0.0 109.282 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -55.24 -48.68 73.59 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.12 . . . . 0.0 110.319 179.963 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 2.5 mm-40 -46.4 -56.39 5.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.141 . . . . 0.0 110.345 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.781 HD13 HD12 ' A' ' 43' ' ' LEU . 15.7 mt -64.73 -54.64 28.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 109.317 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 3.0 mmm -44.21 -30.0 0.72 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 0.0 110.993 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -67.51 -45.15 76.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 109.326 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 19' ' ' MET . . . . . 0.429 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.5 OUTLIER -52.2 -30.99 29.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 111.032 -179.991 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 117.92 63.28 0.31 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.488 1.117 . . . . 0.0 111.042 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 21' ' ' PHE . . . . . 0.587 ' CG ' HD22 ' A' ' 43' ' ' LEU . 8.1 m-85 -131.68 169.46 16.15 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.471 0.748 . . . . 0.0 110.984 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 70.2 p -90.36 129.71 36.54 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.499 1.124 . . . . 0.0 110.409 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 23' ' ' ARG . . . . . 0.407 ' HG3' HD11 ' A' ' 13' ' ' LEU . 40.4 ttt-85 -48.67 -39.33 24.0 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 110.287 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -48.77 -68.68 0.16 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 110.295 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 25' ' ' HIS . . . . . 0.794 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 1.9 t-80 -58.01 -49.71 75.91 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.481 1.113 . . . . 0.0 109.626 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 26' ' ' ALA . . . . . 0.412 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -44.22 -55.82 4.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.278 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 27' ' ' MET . . . . . 0.593 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -54.8 -66.84 0.33 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 110.965 179.988 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 5.6 tp10 -47.16 -43.56 21.16 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.528 1.143 . . . . 0.0 110.269 -179.931 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.767 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -50.21 -72.32 0.05 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.113 . . . . 0.0 109.285 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.668 HD11 ' CB ' ' A' ' 12' ' ' GLN . 2.6 mt -41.51 -56.03 2.67 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 0.0 109.351 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.593 HD12 ' O ' ' A' ' 27' ' ' MET . 1.2 mt -50.49 -48.19 56.95 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.474 1.109 . . . . 0.0 109.293 179.958 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.7 m120 -60.73 -58.02 10.22 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.32 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 33' ' ' THR . . . . . 0.419 HG23 ' O ' ' A' ' 29' ' ' ALA . 18.3 p -72.2 -167.71 0.34 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 110.371 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 43.5 t -131.19 -45.17 1.02 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.502 1.126 . . . . 0.0 109.966 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 56.5 p -105.21 171.98 7.03 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.525 1.141 . . . . 0.0 110.408 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 3.3 ttt -69.66 -56.68 6.58 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.12 . . . . 0.0 110.969 -179.955 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -38.79 -40.18 0.59 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 110.314 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 49.5 mt-30 -71.26 -53.01 15.77 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.483 1.114 . . . . 0.0 110.288 -179.961 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 39' ' ' ALA . . . . . 0.462 ' HB1' HD11 ' A' ' 16' ' ' LEU . . . -40.98 -33.93 0.36 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.321 179.964 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.5 m -60.72 -64.46 0.95 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.449 1.093 . . . . 0.0 110.391 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 1.2 tp10 -42.09 -58.89 1.94 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 110.28 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 42' ' ' TYR . . . . . 0.794 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 25.6 t80 -40.49 -48.21 2.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.105 . . . . 0.0 111.048 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 43' ' ' LEU . . . . . 0.781 HD12 HD13 ' A' ' 16' ' ' LEU . 17.8 mt -75.64 -54.21 7.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.55 1.156 . . . . 0.0 109.323 179.956 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 44' ' ' LEU . . . . . 0.404 ' C ' ' O ' ' A' ' 43' ' ' LEU . 8.0 mt . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.113 . . . . 0.0 109.314 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 8.4 pt20 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.294 -0.261 . . . . 0.0 110.294 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -41.17 -72.05 0.07 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 0.0 110.25 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 12' ' ' GLN . . . . . 0.777 ' CB ' HD21 ' A' ' 30' ' ' LEU . 1.0 OUTLIER -51.0 -48.32 61.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.522 1.139 . . . . 0.0 110.311 -179.989 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.441 HD11 ' HG3' ' A' ' 23' ' ' ARG . 4.4 tp -44.34 -68.07 0.23 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.128 . . . . 0.0 109.287 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 3.1 mm-40 -55.37 -52.45 63.5 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.532 1.145 . . . . 0.0 110.292 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 2.3 mm-40 -42.66 -53.41 4.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.126 . . . . 0.0 110.29 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.874 HD11 ' HB1' ' A' ' 39' ' ' ALA . 21.6 mt -70.5 -60.35 2.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.138 . . . . 0.0 109.33 179.953 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 17' ' ' MET . . . . . 0.401 ' C ' ' O ' ' A' ' 16' ' ' LEU . 1.6 mmm -37.76 -41.37 0.5 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 0.0 110.996 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -54.84 -52.31 63.15 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.123 . . . . 0.0 109.278 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 19' ' ' MET . . . . . 0.432 ' N ' ' O ' ' A' ' 16' ' ' LEU . 60.3 mtp -44.69 -29.07 0.7 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 0.0 111.032 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 116.9 67.37 0.38 Allowed Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.535 1.147 . . . . 0.0 111.019 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 21' ' ' PHE . . . . . 0.773 ' CG ' HD22 ' A' ' 43' ' ' LEU . 10.4 m-85 -135.92 174.41 10.64 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 0.751 . . . . 0.0 111.002 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 67.1 p -95.23 130.82 41.82 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.564 1.165 . . . . 0.0 110.387 -179.958 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 23' ' ' ARG . . . . . 0.441 ' HG3' HD11 ' A' ' 13' ' ' LEU . 40.6 ttt180 -50.41 -40.22 49.46 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.534 1.146 . . . . 0.0 110.302 -179.96 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -50.32 -63.39 1.13 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.555 1.159 . . . . 0.0 110.311 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 25' ' ' HIS . . . . . 0.594 ' NE2' ' CE1' ' A' ' 42' ' ' TYR . 10.1 t60 -62.21 -49.68 74.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 109.559 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -45.53 -50.42 12.94 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 109.266 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 27' ' ' MET . . . . . 0.626 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -57.76 -60.17 4.09 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 111.019 179.999 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.1 tp10 -53.94 -41.5 67.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.514 1.134 . . . . 0.0 110.338 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.828 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -48.91 -69.12 0.13 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 0.0 109.294 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.777 HD21 ' CB ' ' A' ' 12' ' ' GLN . 2.6 mt -44.94 -63.05 1.0 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.45 1.094 . . . . 0.0 109.305 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.626 HD12 ' O ' ' A' ' 27' ' ' MET . 1.2 mt -40.53 -59.01 1.44 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.116 . . . . 0.0 109.319 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 2.2 m120 -54.42 -56.78 15.23 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 109.328 179.937 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 33' ' ' THR . . . . . 0.408 ' CG2' ' HB3' ' A' ' 38' ' ' GLN . 34.1 p -68.94 -166.25 0.08 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 0.0 110.389 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 1.2 t -137.9 -46.28 0.53 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 0.0 110.003 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 35.6 p -100.85 178.22 4.75 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.461 1.101 . . . . 0.0 110.366 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 36' ' ' MET . . . . . 0.477 ' O ' ' HB3' ' A' ' 39' ' ' ALA . 2.8 ttt -69.55 -55.41 10.22 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 0.0 111.0 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 3.4 mm-40 -42.7 -58.81 2.17 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 110.299 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 38' ' ' GLN . . . . . 0.408 ' HB3' ' CG2' ' A' ' 33' ' ' THR . 65.0 mt-30 -43.33 -54.36 4.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 110.361 179.941 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 39' ' ' ALA . . . . . 0.874 ' HB1' HD11 ' A' ' 16' ' ' LEU . . . -40.76 -55.36 2.44 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.462 1.101 . . . . 0.0 109.279 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.5 m -46.54 -58.41 3.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.452 1.095 . . . . 0.0 110.394 -179.959 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 1.5 tp10 -46.68 -60.52 2.34 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.116 . . . . 0.0 110.324 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 42' ' ' TYR . . . . . 0.828 ' CD1' ' HB2' ' A' ' 29' ' ' ALA . 49.0 t80 -41.75 -54.24 3.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 111.019 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 43' ' ' LEU . . . . . 0.773 HD22 ' CG ' ' A' ' 21' ' ' PHE . 7.6 mt -64.86 -41.05 96.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 109.368 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 6.5 mt . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 109.305 179.946 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 9.1 pt20 . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 110.283 -0.265 . . . . 0.0 110.283 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -38.92 -72.12 0.07 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.113 . . . . 0.0 110.265 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 12' ' ' GLN . . . . . 0.829 ' HB2' HD11 ' A' ' 30' ' ' LEU . 0.1 OUTLIER -48.44 -42.21 31.72 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.537 1.148 . . . . 0.0 110.292 -179.99 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.527 HD11 ' HG3' ' A' ' 23' ' ' ARG . 0.4 OUTLIER -58.92 -68.78 0.23 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 1.112 . . . . 0.0 109.303 -179.994 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 1.8 tm0? -51.89 -47.36 64.59 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.493 1.12 . . . . 0.0 110.254 -179.962 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 68.2 mm-40 -47.12 -52.17 16.07 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.128 . . . . 0.0 110.254 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.946 HD13 ' CD1' ' A' ' 43' ' ' LEU . 25.8 mt -70.65 -57.36 4.79 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.535 1.147 . . . . 0.0 109.313 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 2.1 mmm -39.27 -35.13 0.23 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 110.968 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 8.4 t0 -63.28 -51.86 64.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 109.281 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 19' ' ' MET . . . . . 0.44 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.3 OUTLIER -47.09 -32.4 4.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 0.0 111.009 -179.992 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 119.55 67.46 0.3 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.465 1.103 . . . . 0.0 110.991 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 21' ' ' PHE . . . . . 0.769 ' CG ' HD22 ' A' ' 43' ' ' LEU . 8.0 m-85 -136.56 163.69 29.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 0.762 . . . . 0.0 110.989 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 10.3 p -86.12 133.91 33.84 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 110.398 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 23' ' ' ARG . . . . . 0.527 ' HG3' HD11 ' A' ' 13' ' ' LEU . 57.8 ttt85 -47.59 -53.27 15.11 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 110.325 179.954 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -38.89 -67.55 0.21 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 110.306 -179.968 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 25' ' ' HIS . . . . . 0.6 ' NE2' ' CE1' ' A' ' 42' ' ' TYR . 5.2 t60 -55.01 -51.42 66.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 109.61 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -43.44 -49.23 7.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 0.0 109.271 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 27' ' ' MET . . . . . 0.424 ' HE2' ' O ' ' A' ' 27' ' ' MET . 0.0 OUTLIER -61.01 -59.78 4.83 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.506 1.129 . . . . 0.0 111.018 179.974 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.5 tp10 -53.15 -35.67 60.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 110.322 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.521 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -57.86 -69.3 0.18 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.529 1.143 . . . . 0.0 109.26 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.829 HD11 ' HB2' ' A' ' 12' ' ' GLN . 9.7 mt -43.62 -59.87 2.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.312 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 5.8 mt -43.25 -63.53 0.8 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 0.0 109.327 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.6 m-80 -52.3 -55.19 23.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.301 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 33' ' ' THR . . . . . 0.446 ' HB ' ' CB ' ' A' ' 38' ' ' GLN . 63.1 p -78.91 -156.21 0.1 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 110.359 -179.958 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -143.93 -46.76 0.27 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 110.02 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 50.1 p -118.29 177.5 4.78 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 0.0 110.388 -179.974 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 36' ' ' MET . . . . . 0.403 ' O ' ' C ' ' A' ' 37' ' ' GLU . 0.4 OUTLIER -62.16 -54.26 43.59 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 110.999 -179.96 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 37' ' ' GLU . . . . . 0.403 ' C ' ' O ' ' A' ' 36' ' ' MET . 0.0 OUTLIER -38.7 -40.62 0.62 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 1.135 . . . . 0.0 110.334 179.959 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 38' ' ' GLN . . . . . 0.446 ' CB ' ' HB ' ' A' ' 33' ' ' THR . 51.7 mt-30 -82.95 -49.05 10.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.461 1.1 . . . . 0.0 110.323 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 39' ' ' ALA . . . . . 0.571 ' HB1' HD11 ' A' ' 16' ' ' LEU . . . -48.29 -51.26 26.67 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.332 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 40' ' ' THR . . . . . 0.417 HG22 HD11 ' A' ' 44' ' ' LEU . 2.5 m -45.75 -59.71 2.63 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.118 . . . . 0.0 110.38 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 8.1 tt0 -43.71 -63.37 0.86 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.439 1.087 . . . . 0.0 110.339 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 42' ' ' TYR . . . . . 0.6 ' CE1' ' NE2' ' A' ' 25' ' ' HIS . 43.1 t80 -39.18 -57.44 1.33 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 110.996 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 43' ' ' LEU . . . . . 0.946 ' CD1' HD13 ' A' ' 16' ' ' LEU . 5.2 mt -62.92 -42.85 99.93 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.45 1.094 . . . . 0.0 109.334 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 44' ' ' LEU . . . . . 0.417 HD11 HG22 ' A' ' 40' ' ' THR . 30.9 mt . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.5 1.125 . . . . 0.0 109.241 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.024 0 N-CA-C 111.004 -0.838 . . . . 0.0 111.004 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 13.4 t -77.97 138.88 39.08 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.513 0.772 . . . . 0.0 109.983 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -167.17 150.56 6.47 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 0.0 109.982 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 177.67 -147.29 8.07 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.519 1.137 . . . . 0.0 110.996 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 39.8 t -119.48 135.92 54.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.45 0.735 . . . . 0.0 109.961 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -128.73 125.49 38.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 110.022 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 64.08 -156.45 44.49 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.51 1.131 . . . . 0.0 111.044 -179.947 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.67 HG22 ' H ' ' A' ' 9' ' ' ASN . 1.3 p -57.52 -163.28 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.552 0.795 . . . . 0.0 109.286 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' ASN . . . . . 0.67 ' H ' HG22 ' A' ' 8' ' ' VAL . 0.6 OUTLIER -141.54 127.68 19.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 109.294 -179.958 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 65.6 mt-30 -60.18 -43.59 95.73 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.55 1.156 . . . . 0.0 110.259 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -38.95 -71.97 0.07 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.543 1.152 . . . . 0.0 110.312 -179.947 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' GLN . . . . . 0.51 ' CB ' HD21 ' A' ' 30' ' ' LEU . 0.0 OUTLIER -52.88 -51.07 62.44 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 110.319 179.958 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.478 HD11 ' HG3' ' A' ' 23' ' ' ARG . 2.7 tp -47.07 -67.75 0.25 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.125 . . . . 0.0 109.297 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -53.73 -47.74 70.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 1.115 . . . . 0.0 110.27 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 1.6 mm-40 -45.43 -55.92 5.58 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.46 1.1 . . . . 0.0 110.281 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.855 HD13 HD12 ' A' ' 43' ' ' LEU . 16.7 mt -67.91 -57.08 6.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 109.329 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 17' ' ' MET . . . . . 0.424 ' CE ' ' HB2' ' A' ' 23' ' ' ARG . 1.9 mmm -42.38 -31.71 0.44 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 111.0 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -66.8 -47.34 72.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 109.296 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 19' ' ' MET . . . . . 0.44 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.6 OUTLIER -48.54 -26.41 2.18 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 110.981 -179.982 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 114.51 67.52 0.45 Allowed Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.515 1.134 . . . . 0.0 110.999 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 21' ' ' PHE . . . . . 0.72 ' CG ' HD22 ' A' ' 43' ' ' LEU . 9.2 m-85 -134.57 -174.14 3.49 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.554 0.796 . . . . 0.0 110.952 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 17.4 p -108.63 130.87 55.32 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.472 1.108 . . . . 0.0 110.424 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.478 ' HG3' HD11 ' A' ' 13' ' ' LEU . 40.6 ttt180 -49.46 -36.72 23.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 110.353 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -51.79 -64.86 0.68 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.499 1.124 . . . . 0.0 110.305 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 25' ' ' HIS . . . . . 0.631 ' CD2' ' CE1' ' A' ' 42' ' ' TYR . 5.5 t60 -63.39 -46.71 85.2 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.439 1.087 . . . . 0.0 109.615 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 26' ' ' ALA . . . . . 0.491 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -44.56 -60.29 2.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.115 . . . . 0.0 109.321 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 27' ' ' MET . . . . . 0.524 ' C ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -51.29 -63.63 1.07 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.124 . . . . 0.0 110.973 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 2.8 tp10 -48.43 -45.2 36.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 110.264 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.793 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -47.54 -67.39 0.28 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 109.285 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.51 HD21 ' CB ' ' A' ' 12' ' ' GLN . 3.3 mt -48.86 -60.44 2.75 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.489 1.118 . . . . 0.0 109.3 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.524 HD12 ' C ' ' A' ' 27' ' ' MET . 1.9 mt -42.75 -56.46 3.18 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.455 1.097 . . . . 0.0 109.281 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.3 m-80 -57.54 -56.07 26.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.221 -179.936 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 33' ' ' THR . . . . . 0.412 HG23 ' O ' ' A' ' 29' ' ' ALA . 74.3 p -70.89 -160.21 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 0.0 110.391 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 3.1 m -143.33 -48.66 0.31 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.521 1.138 . . . . 0.0 110.045 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 69.5 p -97.57 170.87 8.73 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.506 1.129 . . . . 0.0 110.449 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 36' ' ' MET . . . . . 0.555 ' O ' ' HB3' ' A' ' 39' ' ' ALA . 2.8 ttt -63.65 -57.19 10.82 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.444 1.09 . . . . 0.0 110.981 -179.958 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -42.22 -62.12 1.02 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.443 1.089 . . . . 0.0 110.306 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 35.4 mt-30 -41.13 -48.68 3.43 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.482 1.114 . . . . 0.0 110.316 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 39' ' ' ALA . . . . . 0.679 ' HB1' HD11 ' A' ' 16' ' ' LEU . . . -48.51 -56.83 7.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.476 1.11 . . . . 0.0 109.287 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.4 m -42.27 -57.91 2.37 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 0.0 110.417 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 6.8 tt0 -47.56 -61.92 1.69 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 0.0 110.289 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 42' ' ' TYR . . . . . 0.793 ' CD1' ' HB2' ' A' ' 29' ' ' ALA . 40.5 t80 -40.48 -46.81 2.53 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.512 1.133 . . . . 0.0 111.034 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 43' ' ' LEU . . . . . 0.855 HD12 HD13 ' A' ' 16' ' ' LEU . 11.0 mt -72.81 -43.19 63.03 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.247 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 41.0 mt -59.58 -25.82 64.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.463 1.102 . . . . 0.0 109.268 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 45' ' ' THR . . . . . . . . . . . . . 5.2 p -89.38 -5.19 57.67 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 110.425 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 46' ' ' HIS . . . . . 0.453 ' CB ' ' NE2' ' A' ' 25' ' ' HIS . 0.8 OUTLIER -141.87 78.82 17.2 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 109.608 179.99 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 47' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.36 1.142 0 O-C-N 124.515 1.797 . . . . 0.0 111.02 -179.992 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.009 0 N-CA-C 110.976 -0.85 . . . . 0.0 110.976 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 87.3 p -67.85 143.98 55.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 0.767 . . . . 0.0 110.009 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 2.8 m -76.16 104.31 6.62 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.457 1.098 . . . . 0.0 109.989 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -125.89 82.76 0.35 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.538 1.149 . . . . 0.0 111.037 179.95 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -40.42 -58.4 1.56 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 0.751 . . . . 0.0 110.016 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 8.5 t -126.99 102.19 6.88 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.568 1.168 . . . . 0.0 110.047 179.93 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 169.34 83.51 0.05 OUTLIER Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.524 1.14 . . . . 0.0 110.967 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.696 HG22 ' H ' ' A' ' 9' ' ' ASN . 1.4 p -56.83 -166.66 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.52 0.776 . . . . 0.0 109.306 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 9' ' ' ASN . . . . . 0.696 ' H ' HG22 ' A' ' 8' ' ' VAL . 4.9 m-20 -139.3 143.49 37.89 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.555 1.159 . . . . 0.0 109.34 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 76.6 mt-30 -80.44 -49.18 11.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.542 1.151 . . . . 0.0 110.317 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -38.97 -71.49 0.08 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.125 . . . . 0.0 110.303 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 12' ' ' GLN . . . . . 0.834 ' HB2' HD11 ' A' ' 30' ' ' LEU . 0.9 OUTLIER -50.94 -50.76 57.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.473 1.108 . . . . 0.0 110.296 179.977 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.415 HD11 ' HG3' ' A' ' 23' ' ' ARG . 3.3 tp -47.41 -67.83 0.24 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.52 1.137 . . . . 0.0 109.299 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -52.81 -48.12 67.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.105 . . . . 0.0 110.297 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 2.3 mm-40 -47.33 -57.87 4.77 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.512 1.132 . . . . 0.0 110.233 -179.957 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.888 HD13 ' CD1' ' A' ' 43' ' ' LEU . 24.0 mt -64.99 -55.28 19.96 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.57 1.169 . . . . 0.0 109.344 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 1.9 mmm -42.11 -33.62 0.61 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.547 1.154 . . . . 0.0 111.05 179.935 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -63.76 -47.01 82.73 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.546 1.154 . . . . 0.0 109.315 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 19' ' ' MET . . . . . 0.44 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.9 OUTLIER -50.07 -29.43 8.87 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 110.945 -179.971 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 116.06 67.36 0.41 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.565 1.165 . . . . 0.0 111.01 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 21' ' ' PHE . . . . . 0.785 ' CG ' HD22 ' A' ' 43' ' ' LEU . 11.1 m-85 -134.7 177.44 7.78 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.475 0.75 . . . . 0.0 111.004 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 13.3 p -97.92 131.26 44.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 110.41 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.415 ' HG3' HD11 ' A' ' 13' ' ' LEU . 17.0 ttt180 -49.09 -38.22 23.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 0.0 110.295 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 10.5 mt-10 -53.23 -62.67 1.51 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 0.0 110.281 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 25' ' ' HIS . . . . . 0.767 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 3.2 t-80 -59.04 -55.91 29.03 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.516 1.135 . . . . 0.0 109.574 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -42.11 -49.56 4.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 0.0 109.272 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 27' ' ' MET . . . . . 0.734 ' O ' HD12 ' A' ' 31' ' ' LEU . 6.8 mmm -57.42 -62.83 1.5 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 111.049 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.6 tp10 -53.16 -40.88 64.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.107 . . . . 0.0 110.281 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.83 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -52.3 -70.26 0.09 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 109.285 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.834 HD11 ' HB2' ' A' ' 12' ' ' GLN . 4.1 mt -41.52 -65.34 0.45 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 109.271 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.734 HD12 ' O ' ' A' ' 27' ' ' MET . 1.5 mt -42.45 -57.22 2.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 109.295 -179.948 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.8 m120 -51.06 -58.1 6.95 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.483 1.115 . . . . 0.0 109.283 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 33' ' ' THR . . . . . 0.524 HG23 ' O ' ' A' ' 29' ' ' ALA . 23.8 p -73.85 -167.02 0.43 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.483 1.114 . . . . 0.0 110.399 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -134.66 -45.88 0.74 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 110.018 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 41.0 p -99.67 169.79 9.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 110.438 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 36' ' ' MET . . . . . 0.457 ' O ' ' HB3' ' A' ' 39' ' ' ALA . 2.6 ttt -64.53 -60.11 3.53 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 111.021 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -38.91 -54.94 1.6 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.549 1.156 . . . . 0.0 110.329 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 35.8 mt-30 -49.82 -52.44 32.33 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.538 1.149 . . . . 0.0 110.298 179.946 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 39' ' ' ALA . . . . . 0.689 ' HB1' HD11 ' A' ' 16' ' ' LEU . . . -42.11 -49.34 4.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.42 1.075 . . . . 0.0 109.296 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 40' ' ' THR . . . . . 0.41 HG22 HD11 ' A' ' 44' ' ' LEU . 2.7 m -49.22 -63.63 1.04 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.133 . . . . 0.0 110.375 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 41' ' ' GLU . . . . . 0.669 ' O ' HG23 ' A' ' 45' ' ' THR . 1.1 tt0 -38.86 -62.89 0.57 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 0.0 110.289 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 42' ' ' TYR . . . . . 0.83 ' CD1' ' HB2' ' A' ' 29' ' ' ALA . 45.1 t80 -38.3 -58.84 0.95 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.531 1.145 . . . . 0.0 110.957 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 43' ' ' LEU . . . . . 0.888 ' CD1' HD13 ' A' ' 16' ' ' LEU . 4.2 mt -62.26 -45.95 90.98 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.456 1.098 . . . . 0.0 109.266 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 0.41 HD11 HG22 ' A' ' 40' ' ' THR . 87.7 mt -50.53 -56.01 13.58 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.128 . . . . 0.0 109.335 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 45' ' ' THR . . . . . 0.669 HG23 ' O ' ' A' ' 41' ' ' GLU . 33.3 p -60.34 -45.26 94.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 110.402 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 46' ' ' HIS . . . . . 0.43 ' HB2' ' CE1' ' A' ' 25' ' ' HIS . 7.6 m80 -121.88 90.13 48.39 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.557 1.16 . . . . 0.0 109.582 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 47' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.36 1.163 0 O-C-N 124.47 1.773 . . . . 0.0 110.974 -179.983 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.008 0 N-CA-C 111.029 -0.828 . . . . 0.0 111.029 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 4.9 t 63.03 88.51 0.1 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.521 0.777 . . . . 0.0 110.026 179.955 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 93.9 p -162.04 146.94 12.79 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 109.968 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -145.7 -117.81 1.11 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.481 1.113 . . . . 0.0 110.994 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 6.8 m -76.39 149.05 36.98 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 0.768 . . . . 0.0 110.026 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -90.68 90.44 7.96 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.502 1.126 . . . . 0.0 109.991 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -170.68 160.93 33.72 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.504 1.128 . . . . 0.0 110.969 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.665 HG22 ' H ' ' A' ' 9' ' ' ASN . 1.4 p -132.25 -166.71 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.533 0.784 . . . . 0.0 109.292 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 9' ' ' ASN . . . . . 0.665 ' H ' HG22 ' A' ' 8' ' ' VAL . 3.5 t-20 -129.67 114.78 16.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 109.25 -179.937 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' GLN . . . . . 0.402 ' O ' ' C ' ' A' ' 11' ' ' GLN . 59.7 mt-30 -55.59 -44.27 76.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 110.274 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 11' ' ' GLN . . . . . 0.402 ' C ' ' O ' ' A' ' 10' ' ' GLN . 0.0 OUTLIER -38.86 -72.04 0.07 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.123 . . . . 0.0 110.291 -179.983 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 12' ' ' GLN . . . . . 0.646 ' CB ' HD11 ' A' ' 30' ' ' LEU . 1.3 mp0 -53.1 -53.1 55.37 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.549 1.155 . . . . 0.0 110.296 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.721 HD21 ' NH1' ' A' ' 23' ' ' ARG . 2.1 tp -45.12 -66.57 0.38 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 109.355 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -55.63 -51.44 67.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 110.295 179.943 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -43.78 -58.07 2.91 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.537 1.148 . . . . 0.0 110.29 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.875 HD13 ' CD1' ' A' ' 43' ' ' LEU . 28.0 mt -62.08 -54.31 43.11 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.141 . . . . 0.0 109.308 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 2.6 mmm -43.55 -30.61 0.61 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 0.0 110.973 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 10.8 t0 -67.36 -52.05 44.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 109.313 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER -44.68 -35.86 2.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.112 . . . . 0.0 111.011 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 121.3 65.16 0.24 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.455 1.097 . . . . 0.0 110.993 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 21' ' ' PHE . . . . . 0.721 ' CG ' HD22 ' A' ' 43' ' ' LEU . 8.3 m-85 -132.71 172.37 12.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 0.759 . . . . 0.0 111.001 179.95 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 35.2 p -90.88 130.27 36.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 110.404 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.721 ' NH1' HD21 ' A' ' 13' ' ' LEU . 60.9 ttt85 -47.62 -52.15 18.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.453 1.096 . . . . 0.0 110.284 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -40.64 -63.13 0.68 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.485 1.115 . . . . 0.0 110.294 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 25' ' ' HIS . . . . . 0.793 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 2.1 t-80 -60.79 -43.44 98.1 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 109.598 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -51.68 -50.79 59.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 0.0 109.308 -179.971 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 27' ' ' MET . . . . . 0.602 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -60.79 -57.1 14.1 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.541 1.151 . . . . 0.0 110.964 179.99 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 9.1 tp10 -54.74 -42.01 71.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 110.311 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.517 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -48.29 -70.37 0.09 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.114 . . . . 0.0 109.28 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.646 HD11 ' CB ' ' A' ' 12' ' ' GLN . 2.2 mt -47.84 -61.32 2.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.464 1.102 . . . . 0.0 109.296 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.602 HD12 ' O ' ' A' ' 27' ' ' MET . 3.2 mt -40.79 -60.73 1.09 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.576 1.173 . . . . 0.0 109.315 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 2.0 m120 -54.49 -53.79 49.68 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 109.343 179.957 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 68.9 p -75.12 -160.37 0.11 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 110.382 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 1.9 t -144.45 -46.38 0.25 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.507 1.13 . . . . 0.0 109.981 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 74.5 p -99.18 174.16 6.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 110.38 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 2.5 ttt -69.86 -57.08 5.49 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.512 1.132 . . . . 0.0 110.979 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -40.18 -48.55 2.56 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.475 1.109 . . . . 0.0 110.268 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 62.6 mt-30 -58.18 -51.3 70.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.535 1.147 . . . . 0.0 110.306 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 39' ' ' ALA . . . . . 0.748 ' HB1' HD11 ' A' ' 16' ' ' LEU . . . -42.58 -48.2 5.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.515 1.134 . . . . 0.0 109.29 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.7 m -52.15 -64.22 0.89 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 110.381 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 3.0 tt0 -39.82 -62.6 0.69 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.45 1.094 . . . . 0.0 110.25 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 42' ' ' TYR . . . . . 0.793 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 34.5 t80 -37.86 -52.67 1.32 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.099 . . . . 0.0 111.007 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 43' ' ' LEU . . . . . 0.875 ' CD1' HD13 ' A' ' 16' ' ' LEU . 6.4 mt -71.2 -58.16 3.81 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.119 . . . . 0.0 109.327 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 10.1 mt -40.47 -48.78 2.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.132 . . . . 0.0 109.285 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 45' ' ' THR . . . . . . . . . . . . . 30.1 p -64.99 -54.51 29.31 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 110.377 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 46' ' ' HIS . . . . . 0.57 ' HB3' ' CE1' ' A' ' 25' ' ' HIS . 1.7 t-80 -115.02 90.82 24.54 Favored Pre-proline 0 C--N 1.326 -0.452 0 O-C-N 124.506 1.129 . . . . 0.0 109.62 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 47' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo . . . . . 0 C--N 1.36 1.143 0 O-C-N 124.527 1.803 . . . . 0.0 110.996 -180.0 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.007 0 N-CA-C 110.999 -0.84 . . . . 0.0 110.999 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 84.2 p -158.2 103.1 1.8 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.527 0.781 . . . . 0.0 110.007 -179.963 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 76.6 p -56.76 154.03 9.77 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.454 1.096 . . . . 0.0 110.003 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 161.37 -71.79 0.22 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.508 1.13 . . . . 0.0 110.981 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 3.9 t -141.18 132.05 25.94 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.513 0.772 . . . . 0.0 110.029 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 48.6 m -98.92 -57.82 2.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 0.0 109.996 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 92.99 110.93 2.0 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.537 1.148 . . . . 0.0 111.012 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.686 HG22 ' H ' ' A' ' 9' ' ' ASN . 1.4 p -60.61 -166.42 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.496 0.762 . . . . 0.0 109.318 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 9' ' ' ASN . . . . . 0.686 ' H ' HG22 ' A' ' 8' ' ' VAL . 0.7 OUTLIER -135.9 143.28 44.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 109.306 179.95 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 39.3 mt-30 -80.43 -47.7 13.98 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.483 1.114 . . . . 0.0 110.377 179.948 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -38.9 -71.86 0.07 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 110.321 179.942 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 12' ' ' GLN . . . . . 0.588 ' CB ' HD11 ' A' ' 30' ' ' LEU . 1.1 mp0 -53.97 -51.76 62.85 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 110.318 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.546 HD11 ' HG3' ' A' ' 23' ' ' ARG . 3.0 tp -45.49 -65.4 0.54 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 0.0 109.312 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -55.81 -52.37 64.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 110.308 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 1.9 mm-40 -40.76 -57.58 1.88 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 110.31 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.577 HD13 HD12 ' A' ' 43' ' ' LEU . 17.8 mt -62.69 -55.72 24.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.313 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 2.8 mmm -40.76 -32.95 0.25 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.463 1.102 . . . . 0.0 110.978 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -64.7 -50.67 66.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 109.267 -179.944 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 19' ' ' MET . . . . . 0.425 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.4 OUTLIER -46.74 -29.19 1.79 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.538 1.149 . . . . 0.0 110.964 -179.951 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 115.37 69.61 0.46 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.508 1.13 . . . . 0.0 110.978 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 21' ' ' PHE . . . . . 0.65 ' CD2' HD13 ' A' ' 43' ' ' LEU . 6.5 m-85 -140.04 169.68 17.26 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.518 0.775 . . . . 0.0 110.992 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 71.0 p -93.54 130.03 39.55 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.509 1.131 . . . . 0.0 110.404 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.546 ' HG3' HD11 ' A' ' 13' ' ' LEU . 35.2 ttt-85 -50.48 -36.51 34.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 110.292 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 13.5 mt-10 -45.88 -64.29 0.78 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 0.0 110.269 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 25' ' ' HIS . . . . . 0.601 ' NE2' ' CE1' ' A' ' 42' ' ' TYR . 5.7 t60 -66.28 -51.18 60.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.449 1.093 . . . . 0.0 109.597 -179.947 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 26' ' ' ALA . . . . . 0.427 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -40.92 -50.39 3.25 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 109.331 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 27' ' ' MET . . . . . 0.678 ' O ' HD12 ' A' ' 31' ' ' LEU . 6.5 mmm -56.74 -66.44 0.44 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.509 1.131 . . . . 0.0 111.026 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 9.8 tp10 -50.65 -39.26 50.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 0.0 110.262 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.744 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -50.79 -70.97 0.07 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 109.297 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.588 HD11 ' CB ' ' A' ' 12' ' ' GLN . 3.5 mt -44.12 -62.39 1.16 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.489 1.118 . . . . 0.0 109.297 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.678 HD12 ' O ' ' A' ' 27' ' ' MET . 1.3 mt -40.44 -56.71 1.97 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.303 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 2.2 m120 -55.86 -56.37 21.41 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.529 1.143 . . . . 0.0 109.344 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 61.1 p -70.8 -163.33 0.08 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.479 1.112 . . . . 0.0 110.419 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 3.2 t -141.17 -48.66 0.41 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.512 1.133 . . . . 0.0 110.029 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 38.2 p -91.93 -176.36 4.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.107 . . . . 0.0 110.427 179.94 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 36' ' ' MET . . . . . 0.449 ' O ' ' HB3' ' A' ' 39' ' ' ALA . 4.0 ttt -79.43 -54.53 5.83 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 111.042 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 2.1 mm-40 -46.38 -59.79 2.73 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.462 1.101 . . . . 0.0 110.276 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 10.8 mt-30 -39.94 -54.96 2.11 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.123 . . . . 0.0 110.306 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 39' ' ' ALA . . . . . 0.526 ' HB1' HD11 ' A' ' 16' ' ' LEU . . . -41.97 -53.82 3.72 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 109.324 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.2 m -41.44 -57.91 2.05 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.466 1.104 . . . . 0.0 110.419 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 41' ' ' GLU . . . . . 0.887 ' O ' HG23 ' A' ' 45' ' ' THR . 2.1 tt0 -49.58 -61.49 2.08 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 110.346 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 42' ' ' TYR . . . . . 0.744 ' CD1' ' HB2' ' A' ' 29' ' ' ALA . 26.0 t80 -37.87 -40.7 0.47 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 111.052 179.957 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 43' ' ' LEU . . . . . 0.65 HD13 ' CD2' ' A' ' 21' ' ' PHE . 29.7 mt -79.98 -51.78 8.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.542 1.151 . . . . 0.0 109.271 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 11.3 mt -48.76 -41.89 33.8 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.55 1.157 . . . . 0.0 109.311 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 45' ' ' THR . . . . . 0.887 HG23 ' O ' ' A' ' 41' ' ' GLU . 26.0 p -70.89 -37.48 73.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 110.4 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 46' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -120.75 90.47 46.36 Favored Pre-proline 0 C--N 1.325 -0.5 0 O-C-N 124.48 1.112 . . . . 0.0 109.573 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 47' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.36 1.165 0 O-C-N 124.536 1.808 . . . . 0.0 110.99 -179.997 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.016 0 N-CA-C 110.998 -0.841 . . . . 0.0 110.998 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 12.8 p -150.62 79.47 1.33 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.497 0.763 . . . . 0.0 109.997 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 34.1 m -87.51 82.85 7.37 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.455 1.097 . . . . 0.0 109.957 -179.972 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -165.75 -116.86 0.38 Allowed Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.483 1.115 . . . . 0.0 111.007 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 52.3 m -162.76 131.11 3.93 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.545 0.791 . . . . 0.0 110.008 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -153.83 86.32 1.19 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.491 1.119 . . . . 0.0 110.04 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -112.33 -94.79 2.19 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.49 1.119 . . . . 0.0 111.03 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.705 HG22 ' H ' ' A' ' 9' ' ' ASN . 1.7 p -96.74 -168.93 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.549 0.794 . . . . 0.0 109.286 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 9' ' ' ASN . . . . . 0.705 ' H ' HG22 ' A' ' 8' ' ' VAL . 0.3 OUTLIER -128.0 126.07 40.64 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.101 . . . . 0.0 109.291 -179.991 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 11.4 pt20 -71.08 -38.01 72.44 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.455 1.097 . . . . 0.0 110.344 179.977 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -38.88 -71.91 0.07 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 0.0 110.291 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 12' ' ' GLN . . . . . 0.602 ' HB2' HD21 ' A' ' 30' ' ' LEU . 1.2 mp0 -51.81 -53.78 36.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.145 . . . . 0.0 110.337 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.615 HD11 ' HG3' ' A' ' 23' ' ' ARG . 0.4 OUTLIER -41.93 -65.66 0.43 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 179.949 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -56.79 -49.53 75.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 110.335 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 2.2 mm-40 -47.82 -49.52 28.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.105 . . . . 0.0 110.279 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.957 HD13 ' CD1' ' A' ' 43' ' ' LEU . 28.9 mt -72.46 -54.67 8.63 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.5 1.125 . . . . 0.0 109.351 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 2.8 mmm -44.97 -30.87 1.1 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 110.986 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 6.7 t70 -64.98 -48.98 72.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.447 1.092 . . . . 0.0 109.332 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -49.42 -29.03 5.83 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.541 1.15 . . . . 0.0 111.004 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 120.06 73.08 0.36 Allowed Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.537 1.148 . . . . 0.0 110.95 179.949 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 21' ' ' PHE . . . . . 0.763 ' CG ' HD22 ' A' ' 43' ' ' LEU . 13.5 m-85 -139.48 -171.91 3.24 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.568 0.805 . . . . 0.0 110.948 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 67.6 p -118.33 133.19 56.09 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.444 1.09 . . . . 0.0 110.399 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.615 ' HG3' HD11 ' A' ' 13' ' ' LEU . 50.6 ttt180 -45.85 -46.06 15.43 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.557 1.16 . . . . 0.0 110.297 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -43.51 -61.83 1.26 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.108 . . . . 0.0 110.34 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 25' ' ' HIS . . . . . 0.778 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 3.3 t-80 -64.53 -55.76 18.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 109.542 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -40.39 -53.39 2.61 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.476 1.11 . . . . 0.0 109.302 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 27' ' ' MET . . . . . 0.592 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.4 OUTLIER -55.41 -60.81 2.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.433 1.083 . . . . 0.0 110.999 -179.983 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 6.4 tp10 -52.76 -43.51 65.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.117 . . . . 0.0 110.286 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.858 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -49.53 -69.62 0.11 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.493 1.121 . . . . 0.0 109.332 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.602 HD21 ' HB2' ' A' ' 12' ' ' GLN . 2.1 mt -44.38 -59.31 2.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 0.0 109.261 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.592 HD12 ' O ' ' A' ' 27' ' ' MET . 1.7 mt -46.84 -59.35 3.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 109.301 -179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 2.1 m120 -52.32 -58.08 7.79 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.504 1.128 . . . . 0.0 109.312 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 33' ' ' THR . . . . . 0.608 HG23 ' O ' ' A' ' 29' ' ' ALA . 27.4 p -70.96 -147.97 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 110.385 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 1.3 t -157.56 -44.75 0.07 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.532 1.145 . . . . 0.0 110.01 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 22.5 p -102.16 172.22 7.03 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.106 . . . . 0.0 110.397 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 36' ' ' MET . . . . . 0.414 ' O ' ' HB3' ' A' ' 39' ' ' ALA . 4.8 ttt -66.07 -58.33 5.72 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.538 1.149 . . . . 0.0 111.01 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -40.32 -54.51 2.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 0.0 110.264 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 34.8 mt-30 -53.54 -50.68 64.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.541 1.15 . . . . 0.0 110.29 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 39' ' ' ALA . . . . . 0.65 ' HB1' HD11 ' A' ' 16' ' ' LEU . . . -45.7 -50.55 13.54 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.531 1.144 . . . . 0.0 109.287 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.4 m -50.25 -58.03 6.52 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.1 . . . . 0.0 110.439 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 3.3 tt0 -46.53 -61.6 1.74 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.542 1.151 . . . . 0.0 110.262 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 42' ' ' TYR . . . . . 0.858 ' CD1' ' HB2' ' A' ' 29' ' ' ALA . 53.0 t80 -39.59 -58.03 1.37 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 111.029 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 43' ' ' LEU . . . . . 0.957 ' CD1' HD13 ' A' ' 16' ' ' LEU . 3.5 mt -62.08 -55.52 28.21 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.481 1.113 . . . . 0.0 109.305 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 0.413 HD23 ' HA ' ' A' ' 44' ' ' LEU . 12.3 mt -43.83 -54.55 5.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 109.3 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 45' ' ' THR . . . . . . . . . . . . . 24.6 p -62.12 -49.89 74.09 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.536 1.147 . . . . 0.0 110.409 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 46' ' ' HIS . . . . . 0.516 ' O ' ' CE1' ' A' ' 25' ' ' HIS . 10.0 m80 -116.55 89.87 28.97 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.456 1.097 . . . . 0.0 109.61 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 47' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.359 1.128 0 O-C-N 124.489 1.783 . . . . 0.0 110.969 -179.96 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.041 0 N-CA-C 110.981 -0.848 . . . . 0.0 110.981 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 65.84 78.25 0.27 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.496 0.762 . . . . 0.0 109.974 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 84.1 p -160.38 78.25 0.64 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.532 1.145 . . . . 0.0 110.011 179.959 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -131.59 129.95 5.83 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.462 1.101 . . . . 0.0 110.986 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' SER . . . . . 0.442 ' O ' ' N ' ' A' ' 7' ' ' GLY . 5.0 p -178.85 146.11 0.31 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 0.777 . . . . 0.0 109.985 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 66.3 m 65.11 -75.78 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 110.014 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.442 ' N ' ' O ' ' A' ' 5' ' ' SER . . . 117.97 -104.08 1.11 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.488 1.118 . . . . 0.0 111.038 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.728 HG22 ' H ' ' A' ' 9' ' ' ASN . 1.8 p -92.39 -169.73 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.528 0.781 . . . . 0.0 109.305 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 9' ' ' ASN . . . . . 0.728 ' H ' HG22 ' A' ' 8' ' ' VAL . 1.4 m-80 -137.45 107.54 6.37 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.468 1.105 . . . . 0.0 109.281 -179.965 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 20.4 mt-30 -43.37 -43.47 5.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.54 1.15 . . . . 0.0 110.295 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -39.93 -72.1 0.07 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.449 1.093 . . . . 0.0 110.241 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 12' ' ' GLN . . . . . 0.42 ' CB ' HD21 ' A' ' 30' ' ' LEU . 1.3 mp0 -50.96 -50.35 58.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 110.267 -179.944 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.405 HD11 ' HG3' ' A' ' 23' ' ' ARG . 1.9 tp -45.17 -55.78 5.42 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.51 1.131 . . . . 0.0 109.283 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -60.96 -47.59 85.75 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.543 1.152 . . . . 0.0 110.316 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 2.4 mm-40 -47.02 -52.3 15.17 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.47 1.106 . . . . 0.0 110.249 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.831 HD13 ' CD1' ' A' ' 43' ' ' LEU . 16.8 mt -70.85 -59.68 2.67 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.495 1.122 . . . . 0.0 109.34 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 3.2 mmm -40.19 -34.11 0.29 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 111.001 179.953 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -65.81 -49.84 66.82 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.532 1.145 . . . . 0.0 109.29 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 19' ' ' MET . . . . . 0.451 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.5 OUTLIER -46.14 -28.22 1.17 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.529 1.143 . . . . 0.0 110.954 -179.965 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 113.96 65.26 0.44 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.473 1.108 . . . . 0.0 110.988 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 21' ' ' PHE . . . . . 0.709 ' CG ' HD22 ' A' ' 43' ' ' LEU . 7.0 m-85 -132.66 175.12 9.6 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.465 0.744 . . . . 0.0 110.989 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 62.7 p -96.79 129.65 44.18 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 110.452 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.405 ' HG3' HD11 ' A' ' 13' ' ' LEU . 78.3 ttt180 -43.2 -52.3 5.66 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.451 1.094 . . . . 0.0 110.304 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 4.8 tt0 -39.07 -68.78 0.15 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 110.281 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 25' ' ' HIS . . . . . 0.793 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 3.4 t-80 -55.05 -54.01 48.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.099 . . . . 0.0 109.562 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 26' ' ' ALA . . . . . 0.543 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -41.8 -60.34 1.4 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.512 1.132 . . . . 0.0 109.356 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -52.48 -63.12 1.25 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.493 1.121 . . . . 0.0 111.009 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 9.7 tp10 -47.64 -43.84 26.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 0.0 110.321 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.543 ' HB3' ' O ' ' A' ' 26' ' ' ALA . . . -46.97 -72.59 0.05 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 109.315 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.564 ' HB3' HG23 ' A' ' 8' ' ' VAL . 1.8 mt -45.21 -57.08 4.2 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.554 1.159 . . . . 0.0 109.283 179.962 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 5.2 mt -46.87 -42.28 17.16 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.472 1.107 . . . . 0.0 109.262 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.6 m120 -69.13 -48.28 62.82 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.529 1.143 . . . . 0.0 109.322 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 17.9 p -94.25 -144.0 0.24 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 0.0 110.41 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 40.2 m -160.28 -44.25 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.451 1.095 . . . . 0.0 110.038 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 69.8 p -90.86 161.51 15.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 110.395 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 3.3 ttt -63.8 -51.86 62.86 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.484 1.115 . . . . 0.0 110.981 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -49.33 -51.34 34.99 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.535 1.147 . . . . 0.0 110.273 -179.957 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 87.9 mt-30 -58.61 -42.72 88.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.105 . . . . 0.0 110.322 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 39' ' ' ALA . . . . . 0.408 ' HB1' HD11 ' A' ' 16' ' ' LEU . . . -57.2 -48.31 79.09 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 109.292 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.5 m -50.27 -58.46 5.58 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.458 1.099 . . . . 0.0 110.407 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -42.67 -61.79 1.15 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.484 1.115 . . . . 0.0 110.282 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 42' ' ' TYR . . . . . 0.793 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 46.8 t80 -38.46 -60.27 0.82 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.142 . . . . 0.0 111.018 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 43' ' ' LEU . . . . . 0.831 ' CD1' HD13 ' A' ' 16' ' ' LEU . 7.0 mt -59.11 -46.33 88.6 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.12 . . . . 0.0 109.353 179.935 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 66.3 mt -52.74 -56.5 15.18 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 0.0 109.296 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 45' ' ' THR . . . . . . . . . . . . . 43.0 p -59.04 -45.65 90.21 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.474 1.109 . . . . 0.0 110.415 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 46' ' ' HIS . . . . . 0.541 ' O ' ' CE1' ' A' ' 25' ' ' HIS . 48.8 m80 -122.78 90.88 49.9 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.135 . . . . 0.0 109.553 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 47' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo . . . . . 0 C--N 1.36 1.135 0 O-C-N 124.531 1.806 . . . . 0.0 110.984 179.965 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.019 0 N-CA-C 110.976 -0.849 . . . . 0.0 110.976 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -168.68 121.59 0.82 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.503 0.767 . . . . 0.0 110.001 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 29.1 t -150.16 93.96 2.07 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.455 1.097 . . . . 0.0 110.03 179.961 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 175.11 161.01 24.01 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.511 1.132 . . . . 0.0 111.013 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 38.1 m 62.81 88.06 0.1 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.521 0.777 . . . . 0.0 110.023 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -154.65 -58.84 0.11 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.44 1.087 . . . . 0.0 109.996 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -69.92 113.7 5.14 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.443 1.089 . . . . 0.0 110.991 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.682 HG22 ' H ' ' A' ' 9' ' ' ASN . 1.4 p -59.33 -166.24 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.493 0.761 . . . . 0.0 109.278 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 9' ' ' ASN . . . . . 0.682 ' H ' HG22 ' A' ' 8' ' ' VAL . 6.8 m-80 -116.59 99.57 7.24 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.532 1.145 . . . . 0.0 109.279 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 49.9 mt-30 -44.32 -45.0 8.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.101 . . . . 0.0 110.313 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -39.43 -72.01 0.07 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.123 . . . . 0.0 110.324 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 12' ' ' GLN . . . . . 0.748 ' CB ' HD11 ' A' ' 30' ' ' LEU . 0.2 OUTLIER -49.09 -51.76 29.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 110.307 179.97 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.428 HD11 ' HG3' ' A' ' 23' ' ' ARG . 3.7 tp -47.15 -60.3 2.57 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.523 1.139 . . . . 0.0 109.314 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 2.5 mm-40 -60.67 -46.34 90.73 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 110.279 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 67.7 mm-40 -51.44 -50.74 59.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 0.0 110.312 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.566 HD13 ' CD1' ' A' ' 43' ' ' LEU . 8.7 mt -69.79 -52.44 25.17 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.266 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 4.1 mmm -45.0 -32.99 1.85 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.559 1.162 . . . . 0.0 110.987 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 1.7 t70 -66.92 -51.68 52.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 109.299 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -44.88 -33.06 1.82 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.547 1.154 . . . . 0.0 110.995 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 119.45 65.04 0.28 Allowed Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.508 1.13 . . . . 0.0 111.047 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 21' ' ' PHE . . . . . 0.673 ' CG ' HD22 ' A' ' 43' ' ' LEU . 7.9 m-85 -135.95 172.27 13.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.408 0.71 . . . . 0.0 111.03 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 7.4 p -94.97 138.61 32.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.548 1.155 . . . . 0.0 110.412 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.428 ' HG3' HD11 ' A' ' 13' ' ' LEU . 26.0 ttt180 -55.39 -38.93 69.54 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.518 1.136 . . . . 0.0 110.345 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -50.47 -65.37 0.57 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.531 1.145 . . . . 0.0 110.284 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 25' ' ' HIS . . . . . 0.594 ' NE2' ' CE1' ' A' ' 42' ' ' TYR . 8.1 t60 -60.47 -50.3 74.13 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.474 1.109 . . . . 0.0 109.607 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 26' ' ' ALA . . . . . 0.468 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -44.88 -55.3 5.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 109.242 -179.954 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 27' ' ' MET . . . . . 0.734 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -54.56 -60.13 3.77 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.454 1.096 . . . . 0.0 110.973 -179.966 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.0 tp10 -51.89 -40.21 60.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 110.316 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.632 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -52.71 -71.36 0.07 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.548 1.155 . . . . 0.0 109.311 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.748 HD11 ' CB ' ' A' ' 12' ' ' GLN . 2.6 mt -44.22 -61.84 1.36 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 109.296 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.734 HD12 ' O ' ' A' ' 27' ' ' MET . 2.1 mt -43.01 -60.07 1.77 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 109.316 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 2.0 m120 -50.48 -58.01 6.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.468 1.105 . . . . 0.0 109.338 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 33' ' ' THR . . . . . 0.545 HG23 ' O ' ' A' ' 29' ' ' ALA . 22.5 p -74.55 -141.74 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.471 1.107 . . . . 0.0 110.347 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -160.92 -44.48 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 109.968 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 33.2 p -97.28 175.41 6.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 110.366 -179.955 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 36' ' ' MET . . . . . 0.422 ' HE3' ' HA ' ' A' ' 12' ' ' GLN . 5.0 ttt -75.31 -55.64 5.5 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 111.009 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 -42.21 -53.11 4.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.512 1.133 . . . . 0.0 110.339 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 19.1 mt-30 -56.02 -55.7 29.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.555 1.16 . . . . 0.0 110.258 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -40.86 -47.69 2.98 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.557 1.161 . . . . 0.0 109.338 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.4 m -49.53 -56.73 8.83 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 110.361 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 5.1 tp10 -46.73 -61.61 1.76 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 110.289 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 42' ' ' TYR . . . . . 0.632 ' CD1' ' HB2' ' A' ' 29' ' ' ALA . 44.1 t80 -38.18 -55.05 1.34 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.46 1.1 . . . . 0.0 110.988 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 43' ' ' LEU . . . . . 0.673 HD22 ' CG ' ' A' ' 21' ' ' PHE . 6.4 mt -64.35 -61.04 2.48 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.117 . . . . 0.0 109.284 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 7.8 mt -41.25 -53.81 3.11 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.485 1.116 . . . . 0.0 109.302 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 45' ' ' THR . . . . . . . . . . . . . 24.0 p -58.96 -54.7 44.18 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 110.403 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 46' ' ' HIS . . . . . . . . . . . . . 9.0 m-70 -116.31 90.49 29.75 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 0.0 109.571 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 47' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.36 1.137 0 O-C-N 124.496 1.787 . . . . 0.0 110.993 -179.996 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.945 0 N-CA-C 110.995 -0.842 . . . . 0.0 110.995 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 29.8 m -102.49 162.25 13.07 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.442 0.73 . . . . 0.0 109.999 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 38.9 m 62.22 114.98 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.122 . . . . 0.0 109.989 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 130.9 132.47 3.4 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.552 1.157 . . . . 0.0 110.993 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 28.0 t -134.27 97.52 3.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 0.77 . . . . 0.0 110.021 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 9.6 t -113.74 -52.73 2.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.125 . . . . 0.0 109.977 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 118.18 -77.16 0.29 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.48 1.112 . . . . 0.0 110.956 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.694 HG22 ' H ' ' A' ' 9' ' ' ASN . 1.4 p -132.14 -166.97 0.49 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.508 0.769 . . . . 0.0 109.285 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 9' ' ' ASN . . . . . 0.694 ' H ' HG22 ' A' ' 8' ' ' VAL . 0.5 OUTLIER -139.2 124.03 18.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.143 . . . . 0.0 109.278 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 66.3 mt-30 -59.3 -43.89 92.57 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.463 1.102 . . . . 0.0 110.324 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -38.82 -72.02 0.07 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 110.336 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 12' ' ' GLN . . . . . 0.651 ' CB ' HD11 ' A' ' 30' ' ' LEU . 0.2 OUTLIER -52.34 -50.75 61.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.12 . . . . 0.0 110.308 179.978 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -46.81 -61.79 1.69 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.543 1.152 . . . . 0.0 109.339 179.949 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -58.94 -47.14 86.13 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 0.0 110.268 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 65.9 mm-40 -48.83 -59.0 3.93 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.468 1.105 . . . . 0.0 110.343 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.798 HD13 ' CD1' ' A' ' 43' ' ' LEU . 42.6 mt -61.33 -54.81 39.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.426 1.079 . . . . 0.0 109.309 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 2.3 mmm -46.03 -31.59 2.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.116 . . . . 0.0 110.968 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 7.1 t0 -65.14 -46.13 82.19 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.488 1.118 . . . . 0.0 109.321 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -52.52 -27.21 15.49 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.559 1.162 . . . . 0.0 110.988 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 114.53 71.12 0.52 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.524 1.14 . . . . 0.0 110.997 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 21' ' ' PHE . . . . . 0.741 ' CG ' HD22 ' A' ' 43' ' ' LEU . 8.8 m-85 -138.4 175.63 9.4 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 0.744 . . . . 0.0 110.995 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 44.2 p -94.6 132.88 38.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.541 1.151 . . . . 0.0 110.455 179.961 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 42.2 ttt-85 -50.87 -40.86 57.45 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.535 1.147 . . . . 0.0 110.322 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 8.2 tt0 -52.66 -59.88 3.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.123 . . . . 0.0 110.297 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 25' ' ' HIS . . . . . 0.597 ' NE2' ' CE1' ' A' ' 42' ' ' TYR . 6.8 t60 -62.32 -46.78 87.2 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 0.0 109.583 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 26' ' ' ALA . . . . . 0.433 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -47.92 -50.64 26.26 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.501 1.125 . . . . 0.0 109.313 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 27' ' ' MET . . . . . 0.462 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -59.38 -58.82 6.93 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.463 1.102 . . . . 0.0 111.018 179.964 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 7.1 tp10 -54.32 -37.34 64.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.535 1.147 . . . . 0.0 110.332 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.433 ' HB3' ' O ' ' A' ' 26' ' ' ALA . . . -52.1 -71.66 0.06 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.445 1.091 . . . . 0.0 109.322 179.934 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.651 HD11 ' CB ' ' A' ' 12' ' ' GLN . 2.2 mt -48.79 -55.52 11.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.462 1.101 . . . . 0.0 109.289 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.462 HD12 ' O ' ' A' ' 27' ' ' MET . 4.5 mt -43.88 -59.0 2.45 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 0.0 109.353 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.9 m120 -56.96 -53.9 52.72 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.282 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 73.0 p -75.41 -157.78 0.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.101 . . . . 0.0 110.359 -179.964 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 5.7 m -145.62 -50.42 0.24 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.133 . . . . 0.0 109.996 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 69.2 p -93.33 174.31 7.28 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.515 1.134 . . . . 0.0 110.444 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 36' ' ' MET . . . . . 0.553 ' O ' ' HB3' ' A' ' 39' ' ' ALA . 3.1 ttt -66.53 -59.5 3.58 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 110.985 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -41.69 -64.66 0.54 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.49 1.119 . . . . 0.0 110.242 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 32.9 mt-30 -39.78 -51.2 2.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 110.32 -179.952 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 39' ' ' ALA . . . . . 0.565 ' HB1' HD11 ' A' ' 16' ' ' LEU . . . -45.24 -55.44 5.85 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.13 . . . . 0.0 109.286 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.4 m -44.78 -54.01 6.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 110.371 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 41' ' ' GLU . . . . . 0.51 ' O ' HG23 ' A' ' 45' ' ' THR . 0.4 OUTLIER -45.69 -60.44 2.21 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.137 . . . . 0.0 110.326 -179.999 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 42' ' ' TYR . . . . . 0.597 ' CE1' ' NE2' ' A' ' 25' ' ' HIS . 45.6 t80 -41.26 -56.79 2.31 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 0.0 111.042 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 43' ' ' LEU . . . . . 0.798 ' CD1' HD13 ' A' ' 16' ' ' LEU . 4.3 mt -64.24 -58.48 6.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.461 1.101 . . . . 0.0 109.281 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 26.2 mt -41.94 -51.37 4.4 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.141 . . . . 0.0 109.291 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 45' ' ' THR . . . . . 0.51 HG23 ' O ' ' A' ' 41' ' ' GLU . 39.6 p -64.4 -50.58 67.07 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.527 1.142 . . . . 0.0 110.397 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 46' ' ' HIS . . . . . . . . . . . . . 22.8 m80 -119.04 90.61 41.73 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 109.567 -179.941 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 47' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.36 1.135 0 O-C-N 124.528 1.804 . . . . 0.0 110.964 179.999 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.024 0 N-CA-C 110.981 -0.847 . . . . 0.0 110.981 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 57.7 m -159.24 130.84 6.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 0.765 . . . . 0.0 110.004 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -115.83 138.03 51.53 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 0.0 110.018 179.953 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 170.55 163.73 25.08 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.525 1.141 . . . . 0.0 110.997 -179.952 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 83.2 p -174.18 141.2 0.73 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.571 0.807 . . . . 0.0 110.006 179.946 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 3.9 t -149.94 146.13 26.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.111 . . . . 0.0 109.982 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 79.01 93.85 0.31 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.482 1.114 . . . . 0.0 111.027 -179.966 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.655 HG22 ' H ' ' A' ' 9' ' ' ASN . 1.2 p -66.33 -164.93 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.469 0.746 . . . . 0.0 109.29 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 9' ' ' ASN . . . . . 0.655 ' H ' HG22 ' A' ' 8' ' ' VAL . 1.1 m-80 -124.85 115.38 20.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 109.285 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 59.3 mt-30 -57.49 -46.03 84.21 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.464 1.102 . . . . 0.0 110.292 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' GLN . . . . . 0.406 ' HB3' ' NE2' ' A' ' 12' ' ' GLN . 0.0 OUTLIER -38.8 -72.04 0.07 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 110.336 179.997 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 12' ' ' GLN . . . . . 0.665 ' CB ' HD11 ' A' ' 30' ' ' LEU . 1.8 mp0 -49.75 -51.26 40.36 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.11 . . . . 0.0 110.279 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.1 tp -48.4 -63.54 1.05 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 0.0 109.272 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -57.41 -47.7 81.04 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.458 1.099 . . . . 0.0 110.297 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 71.2 mm-40 -49.61 -58.39 5.34 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.511 1.132 . . . . 0.0 110.355 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.922 HD13 ' CD1' ' A' ' 43' ' ' LEU . 41.4 mt -61.91 -54.18 45.42 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.516 1.135 . . . . 0.0 109.333 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 2.5 mmm -45.97 -29.95 1.62 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.123 . . . . 0.0 110.957 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -70.4 -48.54 55.64 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.515 1.134 . . . . 0.0 109.3 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -47.68 -31.43 4.65 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.127 . . . . 0.0 110.987 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 118.81 64.9 0.3 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.483 1.114 . . . . 0.0 111.02 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 21' ' ' PHE . . . . . 0.758 ' CG ' HD22 ' A' ' 43' ' ' LEU . 8.2 m-85 -133.52 172.58 12.54 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.473 0.749 . . . . 0.0 111.028 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 36.1 p -93.28 129.82 39.23 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 110.408 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 20.6 ttt180 -45.2 -54.9 6.36 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.142 . . . . 0.0 110.256 -179.95 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -39.28 -65.57 0.36 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.546 1.154 . . . . 0.0 110.316 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 25' ' ' HIS . . . . . 0.596 ' NE2' ' CE1' ' A' ' 42' ' ' TYR . 5.7 t60 -57.05 -49.43 75.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 109.629 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 26' ' ' ALA . . . . . 0.406 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -44.97 -56.95 4.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 0.0 109.285 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 27' ' ' MET . . . . . 0.648 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -56.1 -50.42 71.08 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.132 . . . . 0.0 110.978 179.99 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 7.9 tp10 -57.8 -41.08 81.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 110.287 -179.935 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.492 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -51.12 -71.76 0.06 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.467 1.104 . . . . 0.0 109.281 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.665 HD11 ' CB ' ' A' ' 12' ' ' GLN . 2.6 mt -44.88 -61.17 1.71 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.091 . . . . 0.0 109.298 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.648 HD12 ' O ' ' A' ' 27' ' ' MET . 4.6 mt -41.96 -63.11 0.78 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.554 1.159 . . . . 0.0 109.318 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 2.0 m120 -50.75 -57.99 7.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.136 . . . . 0.0 109.281 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 33' ' ' THR . . . . . 0.426 ' HB ' ' CB ' ' A' ' 38' ' ' GLN . 65.3 p -72.62 -151.03 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.466 1.104 . . . . 0.0 110.395 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 6.6 t -151.93 -45.87 0.11 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 110.017 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 71.1 p -98.61 176.36 5.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.134 . . . . 0.0 110.426 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 4.0 ttt -71.17 -53.44 14.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.573 1.171 . . . . 0.0 111.031 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 2.9 tt0 -45.75 -52.15 11.49 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.552 1.158 . . . . 0.0 110.295 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 38' ' ' GLN . . . . . 0.426 ' CB ' ' HB ' ' A' ' 33' ' ' THR . 52.0 mt-30 -54.79 -57.1 12.9 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.141 . . . . 0.0 110.304 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -40.58 -49.94 2.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.455 1.097 . . . . 0.0 109.294 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.5 m -48.56 -58.1 5.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 0.0 110.383 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 41' ' ' GLU . . . . . 0.639 ' O ' HG23 ' A' ' 45' ' ' THR . 1.9 tt0 -44.18 -62.15 1.25 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 110.307 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 42' ' ' TYR . . . . . 0.596 ' CE1' ' NE2' ' A' ' 25' ' ' HIS . 45.9 t80 -37.84 -54.92 1.23 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 0.0 111.004 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 43' ' ' LEU . . . . . 0.922 ' CD1' HD13 ' A' ' 16' ' ' LEU . 5.6 mt -66.05 -50.49 63.97 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.118 . . . . 0.0 109.317 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 65.5 mt -46.51 -56.65 5.66 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 0.0 109.297 -179.96 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 45' ' ' THR . . . . . 0.639 HG23 ' O ' ' A' ' 41' ' ' GLU . 30.0 p -62.93 -49.71 73.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.466 1.104 . . . . 0.0 110.387 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 46' ' ' HIS . . . . . 0.535 ' HB3' ' CE1' ' A' ' 25' ' ' HIS . 4.4 m80 -116.3 90.89 31.04 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 0.0 109.605 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 47' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo . . . . . 0 C--N 1.36 1.132 0 O-C-N 124.472 1.775 . . . . 0.0 110.977 -179.982 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.958 0 N-CA-C 110.973 -0.851 . . . . 0.0 110.973 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 35.7 t -65.23 97.38 0.26 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.459 0.741 . . . . 0.0 110.002 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 19.4 p -124.44 152.97 42.64 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.472 1.107 . . . . 0.0 110.032 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -111.98 139.55 15.67 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.498 1.124 . . . . 0.0 111.055 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -60.23 99.98 0.09 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 0.759 . . . . 0.0 109.994 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 68.9 m -82.56 84.94 7.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 109.998 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 154.53 115.99 0.57 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.494 1.122 . . . . 0.0 110.965 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.683 HG22 ' H ' ' A' ' 9' ' ' ASN . 1.4 p -59.27 -166.36 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.491 0.759 . . . . 0.0 109.301 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 9' ' ' ASN . . . . . 0.683 ' H ' HG22 ' A' ' 8' ' ' VAL . 0.7 OUTLIER -150.92 133.66 15.75 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.314 179.975 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 1.4 mt-30 -66.08 -49.74 66.56 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 110.273 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -42.98 -72.06 0.07 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 1.109 . . . . 0.0 110.339 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 12' ' ' GLN . . . . . 0.545 ' CB ' HD21 ' A' ' 30' ' ' LEU . 1.2 mp0 -51.83 -49.11 63.48 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.104 . . . . 0.0 110.251 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.438 HD11 ' HG3' ' A' ' 23' ' ' ARG . 3.2 tp -47.59 -61.73 1.79 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 109.326 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -57.52 -46.34 83.93 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.546 1.154 . . . . 0.0 110.313 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 15' ' ' GLN . . . . . 0.478 ' HG3' ' HE1' ' A' ' 36' ' ' MET . 1.9 mm-40 -46.01 -55.16 7.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.543 1.152 . . . . 0.0 110.357 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.713 HD11 ' HB1' ' A' ' 39' ' ' ALA . 15.4 mt -68.77 -56.94 6.44 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.481 1.113 . . . . 0.0 109.272 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 3.6 mmm -42.94 -27.25 0.18 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.458 1.099 . . . . 0.0 110.98 179.951 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -69.43 -47.18 64.87 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.127 . . . . 0.0 109.312 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 19' ' ' MET . . . . . 0.443 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.6 OUTLIER -50.02 -31.42 12.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 110.998 179.967 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 116.69 68.17 0.4 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.502 1.126 . . . . 0.0 110.946 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 21' ' ' PHE . . . . . 0.549 ' CZ ' ' HB3' ' A' ' 43' ' ' LEU . 7.1 m-85 -135.54 173.18 12.0 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.474 0.75 . . . . 0.0 110.985 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 48.5 p -90.33 129.7 36.52 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 0.0 110.394 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.438 ' HG3' HD11 ' A' ' 13' ' ' LEU . 28.6 ttt180 -50.75 -38.33 47.13 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 110.306 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -49.41 -66.04 0.46 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.441 1.088 . . . . 0.0 110.306 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 25' ' ' HIS . . . . . 0.796 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 1.8 t-80 -58.97 -50.26 74.73 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.123 . . . . 0.0 109.609 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 26' ' ' ALA . . . . . 0.555 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -43.23 -57.23 3.07 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.492 1.12 . . . . 0.0 109.29 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 27' ' ' MET . . . . . 0.619 ' O ' HD12 ' A' ' 31' ' ' LEU . 10.0 mmm -51.61 -64.92 0.66 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 110.982 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.4 tp10 -49.88 -41.92 46.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 110.263 -179.96 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.555 ' HB3' ' O ' ' A' ' 26' ' ' ALA . . . -47.46 -70.95 0.08 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.284 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.545 HD21 ' CB ' ' A' ' 12' ' ' GLN . 2.2 mt -46.91 -61.72 1.73 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.521 1.138 . . . . 0.0 109.296 -179.949 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.619 HD12 ' O ' ' A' ' 27' ' ' MET . 1.5 mt -40.9 -53.89 2.82 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.449 1.093 . . . . 0.0 109.273 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 2.1 m120 -60.76 -56.41 21.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 109.328 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 33' ' ' THR . . . . . 0.524 HG23 ' O ' ' A' ' 29' ' ' ALA . 50.7 p -71.03 -154.68 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.475 1.109 . . . . 0.0 110.392 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 7.6 t -150.84 -46.13 0.12 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 110.0 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 64.6 p -98.25 170.37 8.93 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.446 1.091 . . . . 0.0 110.431 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 36' ' ' MET . . . . . 0.478 ' HE1' ' HG3' ' A' ' 15' ' ' GLN . 2.5 ttt -67.2 -57.13 7.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.463 1.102 . . . . 0.0 110.986 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 43.2 tt0 -43.18 -49.53 6.48 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.452 1.095 . . . . 0.0 110.258 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 77.6 mt-30 -53.3 -56.31 17.64 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.142 . . . . 0.0 110.291 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 39' ' ' ALA . . . . . 0.713 ' HB1' HD11 ' A' ' 16' ' ' LEU . . . -40.39 -50.03 2.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.468 1.105 . . . . 0.0 109.321 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.4 m -47.95 -57.41 5.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 110.394 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 41' ' ' GLU . . . . . 0.635 ' O ' HG23 ' A' ' 45' ' ' THR . 0.4 OUTLIER -46.88 -61.98 1.61 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.454 1.096 . . . . 0.0 110.311 -179.977 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 42' ' ' TYR . . . . . 0.796 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 32.6 t80 -37.77 -47.99 1.05 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 0.0 110.969 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 43' ' ' LEU . . . . . 0.621 HD12 HD13 ' A' ' 16' ' ' LEU . 19.1 mt -73.54 -48.79 30.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 109.324 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 96.5 mt -49.78 -55.7 13.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 109.301 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 45' ' ' THR . . . . . 0.635 HG23 ' O ' ' A' ' 41' ' ' GLU . 32.7 p -59.53 -53.03 62.81 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.537 1.148 . . . . 0.0 110.4 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 46' ' ' HIS . . . . . 0.566 ' HB3' ' CE1' ' A' ' 25' ' ' HIS . 0.3 OUTLIER -117.46 90.85 36.09 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.468 1.105 . . . . 0.0 109.578 -179.997 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 47' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.36 1.144 0 O-C-N 124.467 1.772 . . . . 0.0 111.03 179.968 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.987 0 N-CA-C 111.048 -0.821 . . . . 0.0 111.048 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 31.6 m -84.44 142.74 29.87 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 0.768 . . . . 0.0 110.005 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -151.56 99.77 2.64 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.495 1.122 . . . . 0.0 109.989 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -179.32 -137.48 2.95 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.504 1.127 . . . . 0.0 110.964 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 5.1 m -46.68 -58.53 3.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.558 0.799 . . . . 0.0 109.981 -179.976 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 11.0 m -142.29 146.98 35.66 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.466 1.104 . . . . 0.0 110.015 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -141.83 128.8 3.72 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.473 1.108 . . . . 0.0 111.0 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.7 HG22 ' H ' ' A' ' 9' ' ' ASN . 1.4 p -91.5 -167.09 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.535 0.786 . . . . 0.0 109.317 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 9' ' ' ASN . . . . . 0.7 ' H ' HG22 ' A' ' 8' ' ' VAL . 4.3 m120 -136.89 110.85 8.23 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.52 1.138 . . . . 0.0 109.308 179.951 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 63.2 mt-30 -52.23 -48.0 65.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.481 1.113 . . . . 0.0 110.315 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -39.45 -72.09 0.07 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 110.281 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 12' ' ' GLN . . . . . 0.761 ' CB ' HD21 ' A' ' 30' ' ' LEU . 1.3 mp0 -51.36 -51.52 53.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 0.0 110.318 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.478 HD11 ' HG3' ' A' ' 23' ' ' ARG . 0.7 OUTLIER -44.41 -59.92 2.19 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 109.308 179.98 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 1.4 mm-40 -57.21 -45.7 83.59 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.456 1.097 . . . . 0.0 110.278 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 15' ' ' GLN . . . . . 0.646 ' HG3' ' HE1' ' A' ' 36' ' ' MET . 2.4 mm-40 -48.48 -60.15 2.92 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.504 1.128 . . . . 0.0 110.289 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.896 HD13 ' CD1' ' A' ' 43' ' ' LEU . 20.0 mt -61.85 -51.69 67.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.541 1.151 . . . . 0.0 109.312 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 7.2 mmm -45.66 -29.44 1.24 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.468 1.105 . . . . 0.0 110.948 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 2.7 t0 -71.62 -50.16 33.4 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.511 1.132 . . . . 0.0 109.25 -179.963 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -45.49 -31.36 1.73 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 1.153 . . . . 0.0 110.998 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 116.28 61.56 0.34 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.509 1.131 . . . . 0.0 110.99 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 21' ' ' PHE . . . . . 0.703 ' CG ' HD22 ' A' ' 43' ' ' LEU . 7.0 m-85 -129.61 174.58 9.54 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.495 0.762 . . . . 0.0 111.02 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 7.4 p -92.54 136.93 32.8 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.512 1.132 . . . . 0.0 110.436 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.478 ' HG3' HD11 ' A' ' 13' ' ' LEU . 19.9 ttt180 -54.16 -50.34 67.23 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 110.282 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 24.1 mt-10 -42.69 -67.57 0.26 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.547 1.155 . . . . 0.0 110.31 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 25' ' ' HIS . . . . . 0.789 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 3.5 t-80 -56.73 -49.45 75.16 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.531 1.144 . . . . 0.0 109.615 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 26' ' ' ALA . . . . . 0.51 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -44.78 -57.57 3.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.47 1.106 . . . . 0.0 109.289 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 27' ' ' MET . . . . . 0.683 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -52.76 -55.28 23.98 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.485 1.115 . . . . 0.0 111.001 179.999 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 18.3 tp10 -56.23 -40.08 73.55 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.519 1.137 . . . . 0.0 110.312 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.51 ' HB3' ' O ' ' A' ' 26' ' ' ALA . . . -49.93 -70.54 0.08 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.109 . . . . 0.0 109.337 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.761 HD21 ' CB ' ' A' ' 12' ' ' GLN . 1.9 mt -48.8 -57.65 6.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.502 1.126 . . . . 0.0 109.266 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.683 HD12 ' O ' ' A' ' 27' ' ' MET . 2.5 mt -43.29 -58.76 2.38 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.497 1.123 . . . . 0.0 109.292 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 2.1 m120 -57.01 -57.1 14.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 109.272 -179.957 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 79.2 p -69.57 -162.13 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.535 1.147 . . . . 0.0 110.376 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -138.93 -50.33 0.53 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.15 . . . . 0.0 110.021 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 76.4 p -96.0 -179.39 4.67 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.137 . . . . 0.0 110.407 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 36' ' ' MET . . . . . 0.646 ' HE1' ' HG3' ' A' ' 15' ' ' GLN . 3.7 ttt -72.5 -57.24 4.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 110.973 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -42.74 -62.98 0.86 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.11 . . . . 0.0 110.294 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 12.5 mt-30 -41.64 -53.7 3.47 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 110.314 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 39' ' ' ALA . . . . . 0.512 ' HB3' ' O ' ' A' ' 36' ' ' MET . . . -42.46 -52.69 4.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 109.287 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.4 m -45.7 -54.91 7.11 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.113 . . . . 0.0 110.4 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -46.2 -62.19 1.45 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.142 . . . . 0.0 110.307 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 42' ' ' TYR . . . . . 0.789 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 46.1 t80 -38.17 -55.98 1.24 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.472 1.108 . . . . 0.0 111.027 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 43' ' ' LEU . . . . . 0.896 ' CD1' HD13 ' A' ' 16' ' ' LEU . 6.0 mt -64.93 -51.81 59.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.13 . . . . 0.0 109.34 179.948 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 30.8 mt -45.06 -51.91 9.58 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.448 1.092 . . . . 0.0 109.287 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 45' ' ' THR . . . . . . . . . . . . . 40.3 p -66.01 -51.19 60.59 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.434 1.084 . . . . 0.0 110.382 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 46' ' ' HIS . . . . . 0.443 ' O ' ' CE1' ' A' ' 25' ' ' HIS . 0.7 OUTLIER -115.46 89.95 23.8 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.482 1.114 . . . . 0.0 109.574 -179.967 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 47' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo . . . . . 0 C--N 1.36 1.142 0 O-C-N 124.545 1.813 . . . . 0.0 110.984 -179.976 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.988 0 N-CA-C 111.006 -0.838 . . . . 0.0 111.006 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 4.2 m -106.49 117.09 33.13 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 0.775 . . . . 0.0 110.011 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -134.08 125.45 28.04 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 110.02 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 152.79 -108.88 0.39 Allowed Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.49 1.119 . . . . 0.0 110.995 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -163.61 -58.94 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 0.752 . . . . 0.0 109.973 -179.97 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 42.4 p -134.88 150.64 50.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.501 1.126 . . . . 0.0 109.96 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 178.79 144.6 5.76 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.493 1.12 . . . . 0.0 110.999 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.72 HG22 ' H ' ' A' ' 9' ' ' ASN . 2.1 p -87.92 -170.61 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.462 0.743 . . . . 0.0 109.289 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 9' ' ' ASN . . . . . 0.72 ' H ' HG22 ' A' ' 8' ' ' VAL . 0.2 OUTLIER -156.13 116.31 3.67 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.507 1.129 . . . . 0.0 109.295 179.995 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -44.01 -46.3 8.31 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.451 1.094 . . . . 0.0 110.303 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -40.03 -72.0 0.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.12 . . . . 0.0 110.327 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 12' ' ' GLN . . . . . 0.488 ' HB3' HD11 ' A' ' 30' ' ' LEU . 1.2 mp0 -53.76 -52.52 59.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 110.3 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.648 HD11 ' HG3' ' A' ' 23' ' ' ARG . 1.9 tp -44.19 -42.87 6.75 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.521 1.138 . . . . 0.0 109.304 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -64.06 -59.92 3.87 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.51 1.131 . . . . 0.0 110.286 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 15' ' ' GLN . . . . . 0.427 ' CG ' ' HE3' ' A' ' 36' ' ' MET . 9.5 mm100 -45.45 -44.14 12.01 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.503 1.127 . . . . 0.0 110.318 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.79 HD13 HD11 ' A' ' 43' ' ' LEU . 60.3 mt -67.18 -58.02 5.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 109.339 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -48.33 -31.85 6.62 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.505 1.128 . . . . 0.0 111.002 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -68.0 -54.51 17.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.45 1.094 . . . . 0.0 109.283 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -43.28 -27.72 0.26 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.456 1.097 . . . . 0.0 110.984 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 111.29 69.1 0.57 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.522 1.139 . . . . 0.0 110.997 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 21' ' ' PHE . . . . . 0.568 ' CZ ' ' HB3' ' A' ' 43' ' ' LEU . 6.1 m-85 -137.61 -172.7 3.29 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.499 0.764 . . . . 0.0 110.967 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 27.9 p -111.73 134.63 53.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.104 . . . . 0.0 110.405 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.648 ' HG3' HD11 ' A' ' 13' ' ' LEU . 41.0 ttt180 -49.98 -38.69 38.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.104 . . . . 0.0 110.285 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -48.96 -65.45 0.57 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 110.277 -179.949 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 25' ' ' HIS . . . . . 0.799 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 2.1 t-80 -62.31 -54.69 36.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 109.581 -179.97 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 26' ' ' ALA . . . . . 0.403 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -40.4 -50.15 2.85 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.436 1.085 . . . . 0.0 109.326 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 27' ' ' MET . . . . . 0.71 ' O ' HD12 ' A' ' 31' ' ' LEU . 21.5 mmm -57.97 -63.23 1.33 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.479 1.112 . . . . 0.0 110.97 -179.959 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 20.5 tp10 -51.96 -39.94 60.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.548 1.155 . . . . 0.0 110.331 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.531 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -49.96 -70.86 0.08 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.477 1.111 . . . . 0.0 109.316 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.701 ' CB ' HG23 ' A' ' 8' ' ' VAL . 2.2 mt -47.42 -61.8 1.74 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 109.327 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.71 HD12 ' O ' ' A' ' 27' ' ' MET . 1.8 mt -40.57 -55.2 2.38 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.439 1.087 . . . . 0.0 109.309 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.7 m120 -58.16 -55.04 40.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.541 1.151 . . . . 0.0 109.295 179.953 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 33' ' ' THR . . . . . 0.406 ' HB ' ' CB ' ' A' ' 38' ' ' GLN . 74.6 p -74.6 -162.12 0.15 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.552 1.157 . . . . 0.0 110.41 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 2.6 t -137.2 -47.04 0.57 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 109.978 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 81.0 p -99.82 170.82 8.27 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.476 1.11 . . . . 0.0 110.427 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 36' ' ' MET . . . . . 0.523 ' O ' ' HB3' ' A' ' 39' ' ' ALA . 4.1 ttt -63.4 -58.76 6.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.546 1.154 . . . . 0.0 111.017 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -40.01 -59.73 1.17 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.458 1.099 . . . . 0.0 110.264 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 38' ' ' GLN . . . . . 0.406 ' CB ' ' HB ' ' A' ' 33' ' ' THR . 39.3 mt-30 -45.11 -49.66 11.65 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.476 1.11 . . . . 0.0 110.291 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 39' ' ' ALA . . . . . 0.532 ' HB1' HD11 ' A' ' 16' ' ' LEU . . . -46.83 -44.7 19.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 109.255 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.5 m -53.47 -60.06 3.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 110.395 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 41' ' ' GLU . . . . . 0.825 ' O ' HG23 ' A' ' 45' ' ' THR . 7.0 tt0 -42.3 -60.71 1.39 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.487 1.117 . . . . 0.0 110.279 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 42' ' ' TYR . . . . . 0.799 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 42.6 t80 -40.46 -52.82 2.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.512 1.132 . . . . 0.0 111.015 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 43' ' ' LEU . . . . . 0.79 HD11 HD13 ' A' ' 16' ' ' LEU . 4.7 mt -68.36 -42.79 78.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.529 1.143 . . . . 0.0 109.283 -179.949 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 71.7 mt -54.92 -47.58 74.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.54 1.15 . . . . 0.0 109.323 179.953 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 45' ' ' THR . . . . . 0.825 HG23 ' O ' ' A' ' 41' ' ' GLU . 29.4 p -67.01 -33.07 74.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 110.398 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 46' ' ' HIS . . . . . 0.57 ' HB3' ' CE1' ' A' ' 25' ' ' HIS . 1.7 t60 -138.48 90.85 12.78 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.5 1.125 . . . . 0.0 109.617 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 47' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.361 1.186 0 O-C-N 124.515 1.797 . . . . 0.0 111.016 -179.979 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.017 0 N-CA-C 111.017 -0.833 . . . . 0.0 111.017 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 19.3 m -151.75 144.46 24.31 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.556 0.798 . . . . 0.0 110.019 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 2.0 m -82.78 142.99 31.15 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.979 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 71.96 147.25 0.62 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.497 1.123 . . . . 0.0 111.013 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 6.4 m -159.9 100.51 1.42 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 0.779 . . . . 0.0 109.984 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 6.1 m -131.68 168.43 17.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.446 1.091 . . . . 0.0 110.033 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 167.18 119.91 0.5 Allowed Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.525 1.141 . . . . 0.0 111.013 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.727 HG22 ' H ' ' A' ' 9' ' ' ASN . 1.9 p -121.4 -169.89 0.56 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.536 0.786 . . . . 0.0 109.325 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 9' ' ' ASN . . . . . 0.727 ' H ' HG22 ' A' ' 8' ' ' VAL . 0.8 OUTLIER -131.56 103.95 6.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 0.0 109.288 179.986 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 85.8 mt-30 -40.4 -42.11 1.52 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.446 1.091 . . . . 0.0 110.313 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -38.81 -72.03 0.07 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.141 . . . . 0.0 110.307 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 12' ' ' GLN . . . . . 0.64 ' CB ' HD21 ' A' ' 30' ' ' LEU . 0.2 OUTLIER -50.98 -53.35 33.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.148 . . . . 0.0 110.32 179.951 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -45.49 -58.0 3.7 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.488 1.117 . . . . 0.0 109.333 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -60.1 -48.48 81.53 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 110.286 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 64.7 mm-40 -50.62 -53.51 30.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.456 1.098 . . . . 0.0 110.341 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.531 HD13 ' CD1' ' A' ' 43' ' ' LEU . 16.5 mt -65.11 -57.17 9.29 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.473 1.108 . . . . 0.0 109.319 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 3.2 mmm -44.14 -31.16 0.89 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.566 1.166 . . . . 0.0 111.031 179.956 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 3.9 t70 -64.72 -51.49 62.14 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 1.129 . . . . 0.0 109.295 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -43.82 -37.23 2.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 110.984 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 121.55 66.11 0.24 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.455 1.097 . . . . 0.0 110.96 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 21' ' ' PHE . . . . . 0.57 ' CE2' ' HB3' ' A' ' 43' ' ' LEU . 8.2 m-85 -131.77 -178.92 5.09 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 0.771 . . . . 0.0 111.005 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 16.5 p -99.98 131.71 45.78 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.104 . . . . 0.0 110.398 179.948 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.468 ' HA ' ' HB3' ' A' ' 26' ' ' ALA . 28.8 ttt-85 -47.41 -43.3 23.53 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.455 1.097 . . . . 0.0 110.296 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -47.88 -62.14 1.61 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 110.289 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 25' ' ' HIS . . . . . 0.8 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 1.6 t-80 -66.62 -41.28 88.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.565 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 26' ' ' ALA . . . . . 0.468 ' HB3' ' HA ' ' A' ' 23' ' ' ARG . . . -52.02 -54.19 32.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.452 1.095 . . . . 0.0 109.296 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 27' ' ' MET . . . . . 0.584 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -59.55 -61.2 2.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.574 1.171 . . . . 0.0 111.005 -179.979 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 28' ' ' GLU . . . . . 0.414 ' HG3' ' ND2' ' A' ' 32' ' ' ASN . 27.9 tt0 -50.19 -47.37 54.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.547 1.155 . . . . 0.0 110.32 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.414 ' O ' HG23 ' A' ' 33' ' ' THR . . . -42.07 -69.52 0.13 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.103 . . . . 0.0 109.308 179.95 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.64 HD21 ' CB ' ' A' ' 12' ' ' GLN . 2.6 mt -44.82 -63.64 0.87 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 109.26 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.584 HD12 ' O ' ' A' ' 27' ' ' MET . 1.3 mt -41.52 -55.81 2.74 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.535 1.147 . . . . 0.0 109.337 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 32' ' ' ASN . . . . . 0.414 ' ND2' ' HG3' ' A' ' 28' ' ' GLU . 1.2 m-80 -50.6 -48.32 57.87 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 109.292 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 33' ' ' THR . . . . . 0.414 HG23 ' O ' ' A' ' 29' ' ' ALA . 19.3 p -92.88 -161.13 0.81 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.471 1.107 . . . . 0.0 110.41 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 7.6 t -138.44 -46.55 0.51 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 110.005 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 67.2 p -91.6 172.4 8.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.094 . . . . 0.0 110.397 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 3.9 ttt -70.15 -62.3 1.44 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 110.979 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 4.8 mt-10 -40.25 -53.72 2.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 110.266 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 30.0 mt-30 -48.58 -57.74 5.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.128 . . . . 0.0 110.279 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -41.81 -57.68 2.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 109.295 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 40' ' ' THR . . . . . 0.596 HG22 HD11 ' A' ' 44' ' ' LEU . 2.3 m -38.77 -53.06 1.7 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.531 1.145 . . . . 0.0 110.371 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 14.9 tt0 -47.27 -64.27 0.83 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 110.263 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 42' ' ' TYR . . . . . 0.8 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 39.7 t80 -37.99 -52.36 1.37 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.136 . . . . 0.0 110.972 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 43' ' ' LEU . . . . . 0.57 ' HB3' ' CE2' ' A' ' 21' ' ' PHE . 12.0 mt -67.43 -61.44 1.9 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.444 1.09 . . . . 0.0 109.298 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 0.596 HD11 HG22 ' A' ' 40' ' ' THR . 60.4 mt -40.96 -51.78 3.19 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.546 1.154 . . . . 0.0 109.264 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 45' ' ' THR . . . . . . . . . . . . . 20.6 p -59.13 -54.94 41.3 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.124 . . . . 0.0 110.359 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 46' ' ' HIS . . . . . 0.562 ' HB3' ' CE1' ' A' ' 25' ' ' HIS . 42.5 t-80 -115.74 90.89 28.28 Favored Pre-proline 0 C--N 1.324 -0.523 0 O-C-N 124.547 1.155 . . . . 0.0 109.65 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 47' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.359 1.131 0 O-C-N 124.465 1.771 . . . . 0.0 110.953 -179.958 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.021 0 N-CA-C 110.996 -0.842 . . . . 0.0 110.996 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 57.2 p -102.88 122.93 45.55 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.541 0.789 . . . . 0.0 109.941 -179.969 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.6 t -157.14 150.35 23.88 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 109.98 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 120.53 -149.81 17.5 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.508 1.13 . . . . 0.0 111.008 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -147.82 103.06 3.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 0.763 . . . . 0.0 110.026 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 42.04 78.65 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 110.032 -179.933 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 46.99 -117.08 2.83 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.523 1.139 . . . . 0.0 110.967 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.722 HG22 ' H ' ' A' ' 9' ' ' ASN . 1.9 p -67.3 -169.24 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.495 0.762 . . . . 0.0 109.274 -179.946 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 9' ' ' ASN . . . . . 0.722 ' H ' HG22 ' A' ' 8' ' ' VAL . 5.2 m-80 -152.89 108.8 3.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 109.347 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 72.1 mt-30 -43.03 -52.66 5.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 110.283 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -38.93 -71.96 0.07 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.541 1.151 . . . . 0.0 110.251 -179.958 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 12' ' ' GLN . . . . . 0.647 ' CB ' HD21 ' A' ' 30' ' ' LEU . 1.1 mp0 -52.33 -52.58 52.42 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 0.0 110.326 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.408 ' N ' HD11 ' A' ' 30' ' ' LEU . 2.1 tp -43.02 -45.63 5.21 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 109.291 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -62.89 -56.29 18.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 110.266 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 15' ' ' GLN . . . . . 0.513 ' CB ' ' CE ' ' A' ' 36' ' ' MET . 2.7 mm100 -49.81 -44.08 49.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.123 . . . . 0.0 110.31 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.546 HD13 HD11 ' A' ' 43' ' ' LEU . 23.5 mt -67.85 -57.51 6.15 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.136 . . . . 0.0 109.313 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 3.3 mmm -50.73 -27.21 6.65 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.15 . . . . 0.0 110.975 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -72.16 -52.75 15.14 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.482 1.114 . . . . 0.0 109.287 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 2.1 mtm -45.49 -28.58 0.94 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.492 1.12 . . . . 0.0 111.013 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 113.96 67.83 0.48 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.498 1.124 . . . . 0.0 110.967 179.974 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 21' ' ' PHE . . . . . 0.667 ' CG ' HD22 ' A' ' 43' ' ' LEU . 7.0 m-85 -137.3 174.99 10.01 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 0.772 . . . . 0.0 111.029 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 71.9 p -97.47 129.75 44.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 110.405 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 20.0 ttt180 -48.73 -38.48 21.71 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 110.29 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 3.6 tt0 -51.81 -64.8 0.7 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 0.0 110.317 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 25' ' ' HIS . . . . . 0.622 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 17.3 t60 -61.95 -45.64 92.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 109.617 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 26' ' ' ALA . . . . . 0.525 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -47.22 -64.5 0.77 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 109.299 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 27' ' ' MET . . . . . 0.79 ' O ' HD12 ' A' ' 31' ' ' LEU . 7.1 mmm -42.74 -57.94 2.54 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.155 . . . . 0.0 110.996 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 3.4 tp10 -57.9 -40.86 81.35 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 110.305 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.525 ' HB3' ' O ' ' A' ' 26' ' ' ALA . . . -50.78 -67.94 0.21 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.535 1.147 . . . . 0.0 109.326 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.647 HD21 ' CB ' ' A' ' 12' ' ' GLN . 3.6 mt -47.16 -63.91 0.92 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.56 1.163 . . . . 0.0 109.334 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.79 HD12 ' O ' ' A' ' 27' ' ' MET . 2.5 mt -40.38 -58.69 1.48 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.507 1.129 . . . . 0.0 109.295 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.5 m120 -48.73 -54.66 14.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 0.0 109.266 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 33' ' ' THR . . . . . 0.428 ' HB ' ' CB ' ' A' ' 38' ' ' GLN . 76.2 p -81.32 -161.83 0.45 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 0.0 110.39 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -137.56 -46.16 0.55 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.149 . . . . 0.0 109.986 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 74.6 p -95.66 173.11 7.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.146 . . . . 0.0 110.41 179.949 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 36' ' ' MET . . . . . 0.513 ' CE ' ' CB ' ' A' ' 15' ' ' GLN . 3.4 ttt -66.96 -58.08 5.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.554 1.159 . . . . 0.0 111.019 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 37' ' ' GLU . . . . . 0.435 ' O ' ' CB ' ' A' ' 40' ' ' THR . 17.4 mt-10 -42.77 -61.49 1.24 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 110.273 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 38' ' ' GLN . . . . . 0.428 ' CB ' ' HB ' ' A' ' 33' ' ' THR . 54.9 mt-30 -39.64 -57.49 1.49 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 0.0 110.295 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 39' ' ' ALA . . . . . 0.423 ' HB3' ' O ' ' A' ' 36' ' ' MET . . . -41.21 -45.29 2.83 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.436 1.085 . . . . 0.0 109.303 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 40' ' ' THR . . . . . 0.435 ' CB ' ' O ' ' A' ' 37' ' ' GLU . 3.1 m -46.83 -64.39 0.78 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.138 . . . . 0.0 110.394 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 3.5 tt0 -40.52 -62.88 0.71 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.121 . . . . 0.0 110.288 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 42' ' ' TYR . . . . . 0.622 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 27.9 t80 -40.33 -62.01 0.82 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.492 1.12 . . . . 0.0 111.015 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 43' ' ' LEU . . . . . 0.667 HD22 ' CG ' ' A' ' 21' ' ' PHE . 5.3 mt -58.62 -42.07 87.37 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 109.272 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 8.5 mt -52.44 -62.9 1.35 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.536 1.148 . . . . 0.0 109.349 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 45' ' ' THR . . . . . 0.401 ' O ' ' C ' ' A' ' 46' ' ' HIS . 40.5 p -64.99 -55.57 18.24 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.14 . . . . 0.0 110.396 179.934 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 46' ' ' HIS . . . . . 0.529 ' CG ' ' O ' ' A' ' 46' ' ' HIS . 1.1 t60 39.06 86.19 0.14 Allowed Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.105 . . . . 0.0 109.582 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 47' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo . . . . . 0 C--N 1.36 1.166 0 O-C-N 124.518 1.799 . . . . 0.0 110.973 -179.975 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.996 0 N-CA-C 110.959 -0.856 . . . . 0.0 110.959 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -82.85 -58.75 2.75 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 0.77 . . . . 0.0 110.002 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -128.38 136.1 50.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.466 1.104 . . . . 0.0 109.983 -179.945 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -156.26 -59.8 0.01 OUTLIER Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.445 1.09 . . . . 0.0 110.999 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -161.33 116.29 2.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.541 0.789 . . . . 0.0 109.995 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 7.7 t -74.56 92.97 2.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.553 1.158 . . . . 0.0 109.99 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -118.83 106.65 1.31 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.502 1.126 . . . . 0.0 111.017 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.673 HG22 ' H ' ' A' ' 9' ' ' ASN . 1.4 p -71.19 -166.9 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.473 0.749 . . . . 0.0 109.316 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 9' ' ' ASN . . . . . 0.673 ' H ' HG22 ' A' ' 8' ' ' VAL . 0.8 OUTLIER -121.56 101.83 7.85 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.48 1.113 . . . . 0.0 109.321 179.967 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 20.1 mt-30 -43.7 -43.39 5.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.565 1.166 . . . . 0.0 110.32 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -38.85 -71.77 0.07 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 110.289 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 12' ' ' GLN . . . . . 0.703 ' CB ' HD11 ' A' ' 30' ' ' LEU . 0.1 OUTLIER -49.7 -51.71 36.46 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.553 1.158 . . . . 0.0 110.312 -179.992 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 3.4 tp -47.89 -52.65 18.49 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.519 1.137 . . . . 0.0 109.286 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 1.4 mm-40 -62.18 -51.43 67.84 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.468 1.105 . . . . 0.0 110.258 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 15' ' ' GLN . . . . . 0.485 ' CB ' ' CE ' ' A' ' 36' ' ' MET . 13.6 mm100 -50.61 -48.58 57.83 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.523 1.139 . . . . 0.0 110.326 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.742 HD13 ' CD1' ' A' ' 43' ' ' LEU . 70.9 mt -69.6 -56.27 7.77 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.53 1.144 . . . . 0.0 109.259 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 5.7 mmm -46.35 -26.83 0.9 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 110.96 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 36.4 t0 -73.16 -48.09 38.36 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.523 1.139 . . . . 0.0 109.298 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 1.1 mtm -49.94 -24.44 2.55 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.497 1.123 . . . . 0.0 111.028 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 108.64 73.57 0.8 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.467 1.105 . . . . 0.0 111.053 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 21' ' ' PHE . . . . . 0.558 ' CZ ' ' HB3' ' A' ' 43' ' ' LEU . 5.7 m-85 -143.39 169.06 18.38 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.507 0.769 . . . . 0.0 111.058 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 76.3 p -88.63 131.18 35.08 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 110.434 179.946 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.403 ' HA ' ' HB3' ' A' ' 26' ' ' ALA . 19.6 ttt-85 -48.33 -38.71 19.79 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 0.0 110.306 -179.963 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 6.3 mt-10 -50.67 -62.82 1.37 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.498 1.123 . . . . 0.0 110.272 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 25' ' ' HIS . . . . . 0.803 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 1.7 t-80 -63.56 -41.75 98.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 109.619 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 26' ' ' ALA . . . . . 0.403 ' HB3' ' HA ' ' A' ' 23' ' ' ARG . . . -52.35 -49.84 63.53 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.112 . . . . 0.0 109.297 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 27' ' ' MET . . . . . 0.69 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -63.35 -62.8 1.45 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.443 1.089 . . . . 0.0 110.999 179.985 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 28' ' ' GLU . . . . . 0.404 ' HG3' ' ND2' ' A' ' 32' ' ' ASN . 3.3 tp10 -50.77 -38.28 47.07 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 1.129 . . . . 0.0 110.297 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.415 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -54.11 -71.16 0.08 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.557 1.161 . . . . 0.0 109.287 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.703 HD11 ' CB ' ' A' ' 12' ' ' GLN . 4.0 mt -42.74 -61.28 1.29 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 109.297 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.69 HD12 ' O ' ' A' ' 27' ' ' MET . 1.6 mt -45.87 -50.9 13.89 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.151 . . . . 0.0 109.327 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 32' ' ' ASN . . . . . 0.404 ' ND2' ' HG3' ' A' ' 28' ' ' GLU . 0.9 OUTLIER -54.96 -47.18 74.87 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.118 . . . . 0.0 109.331 179.969 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 21.7 p -92.04 -160.64 0.75 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 110.394 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 51.4 m -136.8 -45.83 0.59 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.482 1.114 . . . . 0.0 109.991 -179.963 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 33.7 p -95.14 173.98 7.29 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 110.368 -179.951 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 36' ' ' MET . . . . . 0.485 ' CE ' ' CB ' ' A' ' 15' ' ' GLN . 4.1 ttt -70.71 -62.15 1.5 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 111.032 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 9.2 mm-40 -38.89 -57.34 1.25 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 110.313 179.961 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 43.6 mt-30 -44.52 -55.53 5.03 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.472 1.108 . . . . 0.0 110.339 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 39' ' ' ALA . . . . . 0.491 ' HB1' HD11 ' A' ' 16' ' ' LEU . . . -41.2 -53.61 3.12 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.513 1.133 . . . . 0.0 109.292 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.5 m -41.83 -60.23 1.44 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.527 1.142 . . . . 0.0 110.384 -179.943 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 41' ' ' GLU . . . . . 0.832 ' O ' HG23 ' A' ' 45' ' ' THR . 0.3 OUTLIER -41.86 -63.24 0.76 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.526 1.141 . . . . 0.0 110.364 179.979 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 42' ' ' TYR . . . . . 0.803 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 41.7 t80 -38.51 -52.96 1.6 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.109 . . . . 0.0 110.991 179.956 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 43' ' ' LEU . . . . . 0.742 ' CD1' HD13 ' A' ' 16' ' ' LEU . 4.3 mt -67.92 -52.22 38.73 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 109.313 -179.96 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 47.0 mt -46.96 -52.97 13.37 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.435 1.084 . . . . 0.0 109.297 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 45' ' ' THR . . . . . 0.832 HG23 ' O ' ' A' ' 41' ' ' GLU . 30.4 p -62.16 -50.26 72.56 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 110.376 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 46' ' ' HIS . . . . . 0.551 ' HB3' ' CE1' ' A' ' 25' ' ' HIS . 1.6 t60 -121.0 90.88 47.51 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.475 1.109 . . . . 0.0 109.6 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 47' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo . . . . . 0 C--N 1.361 1.185 0 O-C-N 124.447 1.762 . . . . 0.0 111.037 179.958 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.999 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 6.6 m -87.93 161.36 17.49 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.462 0.742 . . . . 0.0 110.022 179.959 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -97.55 121.36 39.36 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.558 1.161 . . . . 0.0 110.008 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -115.47 -142.25 7.62 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.458 1.099 . . . . 0.0 110.987 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -86.21 -61.13 1.81 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.455 0.738 . . . . 0.0 110.005 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -106.65 85.44 2.16 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.131 . . . . 0.0 110.028 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -108.81 168.38 13.45 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.491 1.119 . . . . 0.0 110.971 -179.954 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.668 HG22 ' H ' ' A' ' 9' ' ' ASN . 1.4 p -137.23 -167.19 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.558 0.799 . . . . 0.0 109.274 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 9' ' ' ASN . . . . . 0.668 ' H ' HG22 ' A' ' 8' ' ' VAL . 1.3 m-80 -125.02 112.17 16.24 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.116 . . . . 0.0 109.33 179.954 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 19.2 mt-30 -55.59 -44.73 77.22 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.443 1.089 . . . . 0.0 110.288 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -38.85 -72.07 0.07 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 110.324 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 12' ' ' GLN . . . . . 0.458 ' CB ' HD11 ' A' ' 30' ' ' LEU . 1.3 mp0 -50.39 -53.08 31.85 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.139 . . . . 0.0 110.322 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 3.0 tp -44.23 -54.47 5.66 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.482 1.114 . . . . 0.0 109.333 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 1.2 mm-40 -62.01 -47.92 82.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.129 . . . . 0.0 110.301 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -46.12 -50.13 15.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 110.298 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.729 HD13 HD12 ' A' ' 43' ' ' LEU . 15.1 mt -72.63 -57.33 4.21 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.547 1.154 . . . . 0.0 109.266 -179.959 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 6.2 mmm -42.76 -28.55 0.25 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 0.0 110.971 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 3.8 t0 -70.34 -48.37 56.76 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 109.278 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 19' ' ' MET . . . . . 0.429 ' N ' ' O ' ' A' ' 16' ' ' LEU . 59.6 mtp -49.23 -28.27 4.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 110.992 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 114.12 71.81 0.55 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.446 1.092 . . . . 0.0 111.061 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 21' ' ' PHE . . . . . 0.63 ' CG ' HD22 ' A' ' 43' ' ' LEU . 8.7 m-85 -140.96 164.9 29.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.536 0.786 . . . . 0.0 110.997 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 39.0 p -82.66 130.64 35.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.549 1.156 . . . . 0.0 110.394 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 33.7 ttt180 -51.05 -42.32 60.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.535 1.147 . . . . 0.0 110.275 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -46.71 -65.94 0.48 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 110.29 -179.972 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 25' ' ' HIS . . . . . 0.595 ' NE2' ' CE1' ' A' ' 42' ' ' TYR . 5.2 t60 -59.93 -51.28 70.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.139 . . . . 0.0 109.593 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 26' ' ' ALA . . . . . 0.506 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -42.02 -58.34 2.12 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 109.345 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 27' ' ' MET . . . . . 0.629 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -52.68 -62.09 1.87 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.492 1.12 . . . . 0.0 111.006 179.925 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 15.2 tp10 -49.89 -42.06 47.07 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 110.305 -179.968 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.65 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -50.4 -68.03 0.21 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.57 1.169 . . . . 0.0 109.353 179.962 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.458 HD11 ' CB ' ' A' ' 12' ' ' GLN . 3.8 mt -46.81 -59.62 2.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 109.272 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.629 HD12 ' O ' ' A' ' 27' ' ' MET . 1.3 mt -44.1 -53.53 6.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.123 . . . . 0.0 109.283 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 2.0 m120 -60.01 -55.73 30.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.51 1.131 . . . . 0.0 109.294 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 57.2 p -71.07 -163.29 0.08 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 0.0 110.459 179.942 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 1.3 t -137.92 -46.23 0.53 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.124 . . . . 0.0 110.013 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 70.6 p -106.04 170.72 7.74 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 0.0 110.411 179.958 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 36' ' ' MET . . . . . 0.557 ' O ' ' HB3' ' A' ' 39' ' ' ALA . 4.0 ttt -59.46 -57.2 14.0 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 110.994 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 37' ' ' GLU . . . . . 0.404 ' O ' ' N ' ' A' ' 40' ' ' THR . 1.7 mt-10 -38.89 -68.46 0.16 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.1 . . . . 0.0 110.338 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 33.9 mt-30 -38.92 -54.0 1.68 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.516 1.135 . . . . 0.0 110.348 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 39' ' ' ALA . . . . . 0.646 ' HB1' HD11 ' A' ' 16' ' ' LEU . . . -42.72 -48.05 5.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.122 . . . . 0.0 109.281 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 40' ' ' THR . . . . . 0.404 ' N ' ' O ' ' A' ' 37' ' ' GLU . 2.6 m -47.46 -65.54 0.55 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 0.0 110.402 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -40.86 -62.3 0.83 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 110.306 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 42' ' ' TYR . . . . . 0.65 ' CD1' ' HB2' ' A' ' 29' ' ' ALA . 24.8 t80 -37.79 -47.88 1.05 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 0.0 110.977 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 43' ' ' LEU . . . . . 0.729 HD12 HD13 ' A' ' 16' ' ' LEU . 25.0 mt -75.87 -54.84 6.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 109.313 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 9.3 mt -40.58 -46.16 2.46 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.565 1.166 . . . . 0.0 109.268 -179.958 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 45' ' ' THR . . . . . 0.42 ' O ' ' N ' ' A' ' 47' ' ' PRO . 20.9 p -65.17 -51.57 60.31 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.519 1.137 . . . . 0.0 110.418 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 46' ' ' HIS . . . . . 0.408 ' C ' ' O ' ' A' ' 45' ' ' THR . 49.3 t60 -38.32 98.96 0.18 Allowed Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.546 1.154 . . . . 0.0 109.607 179.951 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 47' ' ' PRO . . . . . 0.42 ' N ' ' O ' ' A' ' 45' ' ' THR . 18.3 Cg_endo . . . . . 0 C--N 1.361 1.197 0 O-C-N 124.538 1.81 . . . . 0.0 110.996 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.058 0 N-CA-C 110.997 -0.841 . . . . 0.0 110.997 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 179.05 149.73 0.26 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 0.773 . . . . 0.0 110.005 179.951 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 7.7 t -43.95 142.1 1.46 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 109.966 -179.965 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -133.18 100.05 0.39 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.49 1.119 . . . . 0.0 110.96 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.3 t -114.05 105.06 12.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 0.766 . . . . 0.0 110.001 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 28.7 t 178.23 -60.09 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 109.987 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -78.64 135.77 16.4 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.465 1.103 . . . . 0.0 111.012 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.682 HG22 ' H ' ' A' ' 9' ' ' ASN . 1.5 p -75.1 -167.87 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.529 0.782 . . . . 0.0 109.312 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 9' ' ' ASN . . . . . 0.682 ' H ' HG22 ' A' ' 8' ' ' VAL . 0.2 OUTLIER -121.88 99.77 6.63 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 0.0 109.316 179.986 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 10' ' ' GLN . . . . . 0.401 ' O ' ' C ' ' A' ' 11' ' ' GLN . 41.1 mt-30 -40.46 -43.0 1.73 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 110.283 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 11' ' ' GLN . . . . . 0.401 ' C ' ' O ' ' A' ' 10' ' ' GLN . 0.0 OUTLIER -38.91 -72.05 0.07 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.544 1.152 . . . . 0.0 110.253 -179.972 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 12' ' ' GLN . . . . . 0.658 ' CB ' HD11 ' A' ' 30' ' ' LEU . 1.2 mp0 -53.29 -53.38 51.7 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 110.322 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.553 HD11 ' HG3' ' A' ' 23' ' ' ARG . 2.8 tp -44.28 -63.68 0.83 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 109.271 -179.957 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 2.0 mm-40 -59.79 -50.31 74.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.54 1.15 . . . . 0.0 110.325 179.952 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 1.1 mm-40 -44.7 -53.87 6.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.142 . . . . 0.0 110.291 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.606 HD13 ' CD1' ' A' ' 43' ' ' LEU . 9.6 mt -66.03 -54.54 24.62 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.147 . . . . 0.0 109.345 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 4.0 mmm -42.84 -28.84 0.27 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.436 1.085 . . . . 0.0 110.969 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -69.41 -51.33 37.49 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.448 1.093 . . . . 0.0 109.241 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -45.24 -35.34 3.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 110.994 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 121.4 63.6 0.23 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.5 1.125 . . . . 0.0 111.011 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 21' ' ' PHE . . . . . 0.688 ' CG ' HD22 ' A' ' 43' ' ' LEU . 8.8 m-85 -133.23 166.31 22.78 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 0.772 . . . . 0.0 111.019 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 66.4 p -85.48 132.57 34.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 110.385 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.553 ' HG3' HD11 ' A' ' 13' ' ' LEU . 70.2 ttt180 -50.82 -49.77 57.91 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 110.315 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 3.2 tt0 -41.87 -65.6 0.43 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.474 1.109 . . . . 0.0 110.282 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 25' ' ' HIS . . . . . 0.791 ' CE1' ' CE2' ' A' ' 42' ' ' TYR . 2.5 t-80 -59.23 -49.28 78.47 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.546 1.154 . . . . 0.0 109.576 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 26' ' ' ALA . . . . . 0.438 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -44.06 -56.06 4.27 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 109.289 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 27' ' ' MET . . . . . 0.447 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -56.84 -59.47 4.99 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.59 1.181 . . . . 0.0 110.972 -179.977 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 12.2 tp10 -50.51 -41.13 53.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 110.268 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.749 ' HB2' ' CD2' ' A' ' 42' ' ' TYR . . . -52.09 -73.01 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.544 1.153 . . . . 0.0 109.275 -179.943 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.658 HD11 ' CB ' ' A' ' 12' ' ' GLN . 5.0 mt -40.87 -56.94 2.09 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.466 1.104 . . . . 0.0 109.278 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.447 HD12 ' O ' ' A' ' 27' ' ' MET . 4.0 mt -49.45 -53.31 23.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.501 1.125 . . . . 0.0 109.283 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.6 m120 -54.67 -46.68 74.07 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.496 1.122 . . . . 0.0 109.286 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 17.6 p -92.32 -158.16 0.57 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.124 . . . . 0.0 110.38 -179.965 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -139.79 -46.31 0.44 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.462 1.101 . . . . 0.0 110.004 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 30.0 p -95.74 171.34 8.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 0.0 110.385 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 2.9 ttt -70.84 -56.7 5.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 110.977 -179.951 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 6.7 mt-10 -41.36 -56.24 2.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 110.286 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 31.7 mt-30 -51.41 -52.28 47.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.439 1.087 . . . . 0.0 110.317 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -45.95 -48.57 16.37 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.458 1.099 . . . . 0.0 109.323 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.2 m -45.01 -55.01 5.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.105 . . . . 0.0 110.395 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 15.8 tt0 -48.85 -58.87 4.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 110.314 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 42' ' ' TYR . . . . . 0.791 ' CE2' ' CE1' ' A' ' 25' ' ' HIS . 46.7 t80 -42.42 -44.04 3.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 0.0 111.025 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 43' ' ' LEU . . . . . 0.688 HD22 ' CG ' ' A' ' 21' ' ' PHE . 15.5 mt -76.07 -49.84 16.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 30.1 mt -44.16 -34.67 1.91 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.535 1.147 . . . . 0.0 109.332 179.953 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 45' ' ' THR . . . . . 0.423 ' O ' ' N ' ' A' ' 47' ' ' PRO . 2.6 p -80.23 -44.3 19.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 110.397 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 46' ' ' HIS . . . . . 0.557 ' HB2' ' CE1' ' A' ' 25' ' ' HIS . 24.0 t60 -38.25 98.92 0.18 Allowed Pre-proline 0 C--N 1.326 -0.452 0 O-C-N 124.45 1.094 . . . . 0.0 109.609 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 47' ' ' PRO . . . . . 0.423 ' N ' ' O ' ' A' ' 45' ' ' THR . 18.4 Cg_endo . . . . . 0 C--N 1.359 1.123 0 O-C-N 124.531 1.806 . . . . 0.0 111.028 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.021 0 N-CA-C 110.979 -0.848 . . . . 0.0 110.979 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 80.4 p -118.29 121.24 39.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 0.774 . . . . 0.0 109.992 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 2.7 t 63.75 150.53 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.953 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -48.79 -74.25 0.28 Allowed Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.534 1.146 . . . . 0.0 110.977 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 7.2 t -104.63 -58.88 1.82 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 0.763 . . . . 0.0 109.982 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -176.05 143.4 0.55 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 110.009 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -154.3 163.39 31.06 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.519 1.137 . . . . 0.0 111.021 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.724 HG22 ' H ' ' A' ' 9' ' ' ASN . 1.9 p -113.2 -170.08 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.57 0.806 . . . . 0.0 109.293 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 9' ' ' ASN . . . . . 0.724 ' H ' HG22 ' A' ' 8' ' ' VAL . 0.9 OUTLIER -131.31 105.1 7.42 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.472 1.107 . . . . 0.0 109.286 -179.999 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 10' ' ' GLN . . . . . 0.404 ' O ' ' C ' ' A' ' 11' ' ' GLN . 66.8 mt-30 -42.71 -44.43 4.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.461 1.1 . . . . 0.0 110.301 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 11' ' ' GLN . . . . . 0.404 ' C ' ' O ' ' A' ' 10' ' ' GLN . 0.0 OUTLIER -38.64 -71.97 0.07 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.474 1.108 . . . . 0.0 110.346 179.96 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 12' ' ' GLN . . . . . 0.668 ' CB ' HD11 ' A' ' 30' ' ' LEU . 1.3 mp0 -52.28 -51.8 56.48 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 110.312 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.421 ' N ' HD11 ' A' ' 30' ' ' LEU . 3.7 tp -46.75 -67.07 0.31 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.476 1.11 . . . . 0.0 109.282 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -55.24 -48.68 73.59 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.12 . . . . 0.0 110.319 179.963 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 2.5 mm-40 -46.4 -56.39 5.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.141 . . . . 0.0 110.345 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.781 HD13 HD12 ' A' ' 43' ' ' LEU . 15.7 mt -64.73 -54.64 28.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 109.317 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 3.0 mmm -44.21 -30.0 0.72 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 0.0 110.993 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -67.51 -45.15 76.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 109.326 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 19' ' ' MET . . . . . 0.429 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.5 OUTLIER -52.2 -30.99 29.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 111.032 -179.991 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 117.92 63.28 0.31 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.488 1.117 . . . . 0.0 111.042 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 21' ' ' PHE . . . . . 0.587 ' CG ' HD22 ' A' ' 43' ' ' LEU . 8.1 m-85 -131.68 169.46 16.15 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.471 0.748 . . . . 0.0 110.984 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 70.2 p -90.36 129.71 36.54 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.499 1.124 . . . . 0.0 110.409 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.407 ' HG3' HD11 ' A' ' 13' ' ' LEU . 40.4 ttt-85 -48.67 -39.33 24.0 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 110.287 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -48.77 -68.68 0.16 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 110.295 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 25' ' ' HIS . . . . . 0.594 ' NE2' ' CE1' ' A' ' 42' ' ' TYR . 6.4 t60 -58.01 -49.71 75.91 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.481 1.113 . . . . 0.0 109.626 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 26' ' ' ALA . . . . . 0.412 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -44.22 -55.82 4.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.278 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 27' ' ' MET . . . . . 0.593 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -54.8 -66.84 0.33 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 110.965 179.988 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 5.6 tp10 -47.16 -43.56 21.16 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.528 1.143 . . . . 0.0 110.269 -179.931 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.767 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -50.21 -72.32 0.05 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.113 . . . . 0.0 109.285 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.668 HD11 ' CB ' ' A' ' 12' ' ' GLN . 2.6 mt -41.51 -56.03 2.67 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 0.0 109.351 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.593 HD12 ' O ' ' A' ' 27' ' ' MET . 1.2 mt -50.49 -48.19 56.95 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.474 1.109 . . . . 0.0 109.293 179.958 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.7 m120 -60.73 -58.02 10.22 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.32 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 33' ' ' THR . . . . . 0.419 HG23 ' O ' ' A' ' 29' ' ' ALA . 18.3 p -72.2 -167.71 0.34 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 110.371 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 43.5 t -131.19 -45.17 1.02 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.502 1.126 . . . . 0.0 109.966 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 56.5 p -105.21 171.98 7.03 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.525 1.141 . . . . 0.0 110.408 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 3.3 ttt -69.66 -56.68 6.58 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.12 . . . . 0.0 110.969 -179.955 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -38.79 -40.18 0.59 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 110.314 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 49.5 mt-30 -71.26 -53.01 15.77 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.483 1.114 . . . . 0.0 110.288 -179.961 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 39' ' ' ALA . . . . . 0.462 ' HB1' HD11 ' A' ' 16' ' ' LEU . . . -40.98 -33.93 0.36 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.321 179.964 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.5 m -60.72 -64.46 0.95 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.449 1.093 . . . . 0.0 110.391 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 1.2 tp10 -42.09 -58.89 1.94 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 110.28 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 42' ' ' TYR . . . . . 0.767 ' CD1' ' HB2' ' A' ' 29' ' ' ALA . 25.6 t80 -40.49 -48.21 2.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.105 . . . . 0.0 111.048 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 43' ' ' LEU . . . . . 0.781 HD12 HD13 ' A' ' 16' ' ' LEU . 17.8 mt -75.64 -54.21 7.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.55 1.156 . . . . 0.0 109.323 179.956 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 0.404 ' C ' ' O ' ' A' ' 43' ' ' LEU . 8.0 mt -40.34 -48.07 2.62 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.113 . . . . 0.0 109.314 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 45' ' ' THR . . . . . 0.418 ' O ' ' N ' ' A' ' 47' ' ' PRO . 17.2 p -61.0 -53.51 56.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 110.362 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 46' ' ' HIS . . . . . 0.407 ' C ' ' O ' ' A' ' 45' ' ' THR . 61.9 t60 -38.3 98.98 0.18 Allowed Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 109.562 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 47' ' ' PRO . . . . . 0.418 ' N ' ' O ' ' A' ' 45' ' ' THR . 18.3 Cg_endo . . . . . 0 C--N 1.36 1.176 0 O-C-N 124.503 1.791 . . . . 0.0 110.999 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.977 0 N-CA-C 111.024 -0.831 . . . . 0.0 111.024 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 19.5 m -80.61 151.69 28.92 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.483 0.755 . . . . 0.0 109.998 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 87.8 p -135.86 85.64 2.17 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.485 1.116 . . . . 0.0 109.97 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 58.46 -160.54 13.48 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.556 1.16 . . . . 0.0 110.991 179.991 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.1 t 61.78 99.15 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 0.766 . . . . 0.0 110.005 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 16.3 m -130.11 146.74 51.78 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.483 1.114 . . . . 0.0 109.988 -179.967 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -145.75 -176.51 19.72 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.477 1.11 . . . . 0.0 110.997 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.659 HG22 ' H ' ' A' ' 9' ' ' ASN . 1.4 p -64.01 -164.71 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.534 0.784 . . . . 0.0 109.256 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 9' ' ' ASN . . . . . 0.659 ' H ' HG22 ' A' ' 8' ' ' VAL . 2.1 t-20 -130.91 126.64 36.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.448 1.093 . . . . 0.0 109.359 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 8.4 pt20 -68.24 -33.89 75.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 110.294 -179.953 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -41.17 -72.05 0.07 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 0.0 110.25 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 12' ' ' GLN . . . . . 0.777 ' CB ' HD21 ' A' ' 30' ' ' LEU . 1.0 OUTLIER -51.0 -48.32 61.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.522 1.139 . . . . 0.0 110.311 -179.989 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.441 HD11 ' HG3' ' A' ' 23' ' ' ARG . 4.4 tp -44.34 -68.07 0.23 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.128 . . . . 0.0 109.287 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 3.1 mm-40 -55.37 -52.45 63.5 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.532 1.145 . . . . 0.0 110.292 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 2.3 mm-40 -42.66 -53.41 4.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.126 . . . . 0.0 110.29 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.874 HD11 ' HB1' ' A' ' 39' ' ' ALA . 21.6 mt -70.5 -60.35 2.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.138 . . . . 0.0 109.33 179.953 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 17' ' ' MET . . . . . 0.401 ' C ' ' O ' ' A' ' 16' ' ' LEU . 1.6 mmm -37.76 -41.37 0.5 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 0.0 110.996 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -54.84 -52.31 63.15 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.123 . . . . 0.0 109.278 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 19' ' ' MET . . . . . 0.432 ' N ' ' O ' ' A' ' 16' ' ' LEU . 60.3 mtp -44.69 -29.07 0.7 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 0.0 111.032 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 116.9 67.37 0.38 Allowed Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.535 1.147 . . . . 0.0 111.019 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 21' ' ' PHE . . . . . 0.773 ' CG ' HD22 ' A' ' 43' ' ' LEU . 10.4 m-85 -135.92 174.41 10.64 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 0.751 . . . . 0.0 111.002 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 67.1 p -95.23 130.82 41.82 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.564 1.165 . . . . 0.0 110.387 -179.958 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.441 ' HG3' HD11 ' A' ' 13' ' ' LEU . 40.6 ttt180 -50.41 -40.22 49.46 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.534 1.146 . . . . 0.0 110.302 -179.96 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -50.32 -63.39 1.13 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.555 1.159 . . . . 0.0 110.311 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 25' ' ' HIS . . . . . 0.594 ' NE2' ' CE1' ' A' ' 42' ' ' TYR . 10.1 t60 -62.21 -49.68 74.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 109.559 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -45.53 -50.42 12.94 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 109.266 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 27' ' ' MET . . . . . 0.626 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -57.76 -60.17 4.09 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 111.019 179.999 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.1 tp10 -53.94 -41.5 67.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.514 1.134 . . . . 0.0 110.338 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.828 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -48.91 -69.12 0.13 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 0.0 109.294 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.777 HD21 ' CB ' ' A' ' 12' ' ' GLN . 2.6 mt -44.94 -63.05 1.0 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.45 1.094 . . . . 0.0 109.305 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.626 HD12 ' O ' ' A' ' 27' ' ' MET . 1.2 mt -40.53 -59.01 1.44 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.116 . . . . 0.0 109.319 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 2.2 m120 -54.42 -56.78 15.23 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 109.328 179.937 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 33' ' ' THR . . . . . 0.408 ' CG2' ' HB3' ' A' ' 38' ' ' GLN . 34.1 p -68.94 -166.25 0.08 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 0.0 110.389 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 1.2 t -137.9 -46.28 0.53 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 0.0 110.003 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 35.6 p -100.85 178.22 4.75 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.461 1.101 . . . . 0.0 110.366 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 36' ' ' MET . . . . . 0.477 ' O ' ' HB3' ' A' ' 39' ' ' ALA . 2.8 ttt -69.55 -55.41 10.22 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 0.0 111.0 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 3.4 mm-40 -42.7 -58.81 2.17 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 110.299 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 38' ' ' GLN . . . . . 0.408 ' HB3' ' CG2' ' A' ' 33' ' ' THR . 65.0 mt-30 -43.33 -54.36 4.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 110.361 179.941 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 39' ' ' ALA . . . . . 0.874 ' HB1' HD11 ' A' ' 16' ' ' LEU . . . -40.76 -55.36 2.44 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.462 1.101 . . . . 0.0 109.279 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.5 m -46.54 -58.41 3.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.452 1.095 . . . . 0.0 110.394 -179.959 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 41' ' ' GLU . . . . . 0.768 ' O ' HG23 ' A' ' 45' ' ' THR . 1.5 tp10 -46.68 -60.52 2.34 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.116 . . . . 0.0 110.324 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 42' ' ' TYR . . . . . 0.828 ' CD1' ' HB2' ' A' ' 29' ' ' ALA . 49.0 t80 -41.75 -54.24 3.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 111.019 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 43' ' ' LEU . . . . . 0.773 HD22 ' CG ' ' A' ' 21' ' ' PHE . 7.6 mt -64.86 -41.05 96.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 109.368 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 6.5 mt -57.07 -52.64 64.48 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 109.305 179.946 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 45' ' ' THR . . . . . 0.768 HG23 ' O ' ' A' ' 41' ' ' GLU . 31.2 p -60.19 -44.51 95.03 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 110.411 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 46' ' ' HIS . . . . . . . . . . . . . 39.5 m170 -126.04 90.82 49.42 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 109.569 -179.965 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 47' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.359 1.131 0 O-C-N 124.469 1.773 . . . . 0.0 110.979 179.986 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.979 0 N-CA-C 110.99 -0.844 . . . . 0.0 110.99 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 34.0 m -155.86 94.65 1.57 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.471 0.748 . . . . 0.0 110.011 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 91.4 p -77.45 148.92 35.16 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.541 1.151 . . . . 0.0 110.007 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 54.67 100.08 0.01 OUTLIER Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.484 1.115 . . . . 0.0 111.003 -179.968 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 78.2 p -139.7 142.92 36.85 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 0.763 . . . . 0.0 109.982 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 66.6 m -149.71 140.63 22.83 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 0.0 110.007 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 62.75 126.42 0.01 OUTLIER Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.55 1.156 . . . . 0.0 111.015 -179.954 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.668 HG22 ' H ' ' A' ' 9' ' ' ASN . 1.4 p -104.22 -167.55 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.471 0.747 . . . . 0.0 109.283 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 9' ' ' ASN . . . . . 0.668 ' H ' HG22 ' A' ' 8' ' ' VAL . 5.1 t-20 -123.0 116.83 24.19 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 109.314 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 9.1 pt20 -55.88 -40.5 73.06 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 110.283 -179.968 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -38.92 -72.12 0.07 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.113 . . . . 0.0 110.265 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 12' ' ' GLN . . . . . 0.829 ' HB2' HD11 ' A' ' 30' ' ' LEU . 0.1 OUTLIER -48.44 -42.21 31.72 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.537 1.148 . . . . 0.0 110.292 -179.99 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.527 HD11 ' HG3' ' A' ' 23' ' ' ARG . 0.4 OUTLIER -58.92 -68.78 0.23 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 1.112 . . . . 0.0 109.303 -179.994 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 1.8 tm0? -51.89 -47.36 64.59 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.493 1.12 . . . . 0.0 110.254 -179.962 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 68.2 mm-40 -47.12 -52.17 16.07 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.128 . . . . 0.0 110.254 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.946 HD13 ' CD1' ' A' ' 43' ' ' LEU . 25.8 mt -70.65 -57.36 4.79 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.535 1.147 . . . . 0.0 109.313 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 2.1 mmm -39.27 -35.13 0.23 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 110.968 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 8.4 t0 -63.28 -51.86 64.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 109.281 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 19' ' ' MET . . . . . 0.44 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.3 OUTLIER -47.09 -32.4 4.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 0.0 111.009 -179.992 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 119.55 67.46 0.3 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.465 1.103 . . . . 0.0 110.991 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 21' ' ' PHE . . . . . 0.769 ' CG ' HD22 ' A' ' 43' ' ' LEU . 8.0 m-85 -136.56 163.69 29.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 0.762 . . . . 0.0 110.989 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 10.3 p -86.12 133.91 33.84 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 110.398 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.527 ' HG3' HD11 ' A' ' 13' ' ' LEU . 57.8 ttt85 -47.59 -53.27 15.11 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 110.325 179.954 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -38.89 -67.55 0.21 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 110.306 -179.968 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 25' ' ' HIS . . . . . 0.6 ' NE2' ' CE1' ' A' ' 42' ' ' TYR . 5.2 t60 -55.01 -51.42 66.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 109.61 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -43.44 -49.23 7.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 0.0 109.271 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 27' ' ' MET . . . . . 0.424 ' HE2' ' O ' ' A' ' 27' ' ' MET . 0.0 OUTLIER -61.01 -59.78 4.83 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.506 1.129 . . . . 0.0 111.018 179.974 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.5 tp10 -53.15 -35.67 60.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 110.322 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.521 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -57.86 -69.3 0.18 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.529 1.143 . . . . 0.0 109.26 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.829 HD11 ' HB2' ' A' ' 12' ' ' GLN . 9.7 mt -43.62 -59.87 2.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.312 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 5.8 mt -43.25 -63.53 0.8 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 0.0 109.327 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.6 m-80 -52.3 -55.19 23.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.301 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 33' ' ' THR . . . . . 0.446 ' HB ' ' CB ' ' A' ' 38' ' ' GLN . 63.1 p -78.91 -156.21 0.1 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 110.359 -179.958 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -143.93 -46.76 0.27 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 110.02 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 50.1 p -118.29 177.5 4.78 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 0.0 110.388 -179.974 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 36' ' ' MET . . . . . 0.403 ' O ' ' C ' ' A' ' 37' ' ' GLU . 0.4 OUTLIER -62.16 -54.26 43.59 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 110.999 -179.96 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 37' ' ' GLU . . . . . 0.403 ' C ' ' O ' ' A' ' 36' ' ' MET . 0.0 OUTLIER -38.7 -40.62 0.62 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 1.135 . . . . 0.0 110.334 179.959 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 38' ' ' GLN . . . . . 0.446 ' CB ' ' HB ' ' A' ' 33' ' ' THR . 51.7 mt-30 -82.95 -49.05 10.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.461 1.1 . . . . 0.0 110.323 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 39' ' ' ALA . . . . . 0.571 ' HB1' HD11 ' A' ' 16' ' ' LEU . . . -48.29 -51.26 26.67 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.332 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 40' ' ' THR . . . . . 0.417 HG22 HD11 ' A' ' 44' ' ' LEU . 2.5 m -45.75 -59.71 2.63 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.118 . . . . 0.0 110.38 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 41' ' ' GLU . . . . . 0.726 ' O ' HG23 ' A' ' 45' ' ' THR . 8.1 tt0 -43.71 -63.37 0.86 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.439 1.087 . . . . 0.0 110.339 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 42' ' ' TYR . . . . . 0.6 ' CE1' ' NE2' ' A' ' 25' ' ' HIS . 43.1 t80 -39.18 -57.44 1.33 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 110.996 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 43' ' ' LEU . . . . . 0.946 ' CD1' HD13 ' A' ' 16' ' ' LEU . 5.2 mt -62.92 -42.85 99.93 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.45 1.094 . . . . 0.0 109.334 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 0.417 HD11 HG22 ' A' ' 40' ' ' THR . 30.9 mt -55.32 -53.3 57.86 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.5 1.125 . . . . 0.0 109.241 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 45' ' ' THR . . . . . 0.726 HG23 ' O ' ' A' ' 41' ' ' GLU . 32.2 p -60.54 -36.82 79.36 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 110.44 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 46' ' ' HIS . . . . . 0.412 ' HB2' ' CE1' ' A' ' 25' ' ' HIS . 48.7 m80 -134.09 90.33 26.42 Favored Pre-proline 0 C--N 1.324 -0.5 0 O-C-N 124.53 1.143 . . . . 0.0 109.585 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 47' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.361 1.192 0 O-C-N 124.452 1.764 . . . . 0.0 110.939 -179.971 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 65.6 mt-30 . . . . . 0 N--CA 1.454 -0.264 0 N-CA-C 110.259 -0.274 . . . . 0.0 110.259 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -38.95 -71.97 0.07 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.543 1.152 . . . . 0.0 110.312 -179.947 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . 0.51 ' CB ' HD21 ' A' ' 30' ' ' LEU . 1.2 mp0 -52.88 -51.07 62.44 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 110.319 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.478 HD11 ' HG3' ' A' ' 23' ' ' ARG . 2.7 tp -47.07 -67.75 0.25 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.125 . . . . 0.0 109.297 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -53.73 -47.74 70.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 1.115 . . . . 0.0 110.27 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 1.6 mm-40 -45.43 -55.92 5.58 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.46 1.1 . . . . 0.0 110.281 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.855 HD13 HD12 ' A' ' 43' ' ' LEU . 16.7 mt -67.91 -57.08 6.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 109.329 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' MET . . . . . 0.424 ' CE ' ' HB2' ' A' ' 23' ' ' ARG . 1.9 mmm -42.38 -31.71 0.44 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 111.0 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -66.8 -47.34 72.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 109.296 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . 0.44 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.6 OUTLIER -48.54 -26.41 2.18 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 110.981 -179.982 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 114.51 67.52 0.45 Allowed Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.515 1.134 . . . . 0.0 110.999 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . 0.72 ' CG ' HD22 ' A' ' 43' ' ' LEU . 9.2 m-85 -134.57 -174.14 3.49 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.554 0.796 . . . . 0.0 110.952 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 17.4 p -108.63 130.87 55.32 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.472 1.108 . . . . 0.0 110.424 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . 0.478 ' HG3' HD11 ' A' ' 13' ' ' LEU . 40.6 ttt180 -49.46 -36.72 23.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 110.353 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -51.79 -64.86 0.68 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.499 1.124 . . . . 0.0 110.305 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' HIS . . . . . 0.785 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 1.8 t-80 -63.39 -46.71 85.2 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.439 1.087 . . . . 0.0 109.615 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . 0.491 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -44.56 -60.29 2.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.115 . . . . 0.0 109.321 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . 0.524 ' C ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -51.29 -63.63 1.07 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.124 . . . . 0.0 110.973 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 2.8 tp10 -48.43 -45.2 36.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 110.264 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.793 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -47.54 -67.39 0.28 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 109.285 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.51 HD21 ' CB ' ' A' ' 12' ' ' GLN . 3.3 mt -48.86 -60.44 2.75 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.489 1.118 . . . . 0.0 109.3 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.524 HD12 ' C ' ' A' ' 27' ' ' MET . 1.9 mt -42.75 -56.46 3.18 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.455 1.097 . . . . 0.0 109.281 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.3 m-80 -57.54 -56.07 26.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.221 -179.936 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 33' ' ' THR . . . . . 0.412 HG23 ' O ' ' A' ' 29' ' ' ALA . 74.3 p -70.89 -160.21 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 0.0 110.391 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 3.1 m -143.33 -48.66 0.31 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.521 1.138 . . . . 0.0 110.045 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 69.5 p -97.57 170.87 8.73 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.506 1.129 . . . . 0.0 110.449 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 36' ' ' MET . . . . . 0.555 ' O ' ' HB3' ' A' ' 39' ' ' ALA . 2.8 ttt -63.65 -57.19 10.82 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.444 1.09 . . . . 0.0 110.981 -179.958 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -42.22 -62.12 1.02 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.443 1.089 . . . . 0.0 110.306 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 68.8 mt-30 -41.13 -48.68 3.43 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.482 1.114 . . . . 0.0 110.316 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . 0.679 ' HB1' HD11 ' A' ' 16' ' ' LEU . . . -48.51 -56.83 7.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.476 1.11 . . . . 0.0 109.287 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.4 m -42.27 -57.91 2.37 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 0.0 110.417 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 6.8 tt0 -47.56 -61.92 1.69 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 0.0 110.289 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 42' ' ' TYR . . . . . 0.793 ' CD1' ' HB2' ' A' ' 29' ' ' ALA . 40.5 t80 -40.48 -46.81 2.53 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.512 1.133 . . . . 0.0 111.034 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . 0.855 HD12 HD13 ' A' ' 16' ' ' LEU . 11.0 mt -72.81 -43.19 63.03 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.247 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 41.0 mt . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.463 1.102 . . . . 0.0 109.268 -179.965 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 76.6 mt-30 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.317 -0.253 . . . . 0.0 110.317 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . 0.413 ' NE2' ' HG3' ' A' ' 15' ' ' GLN . 0.0 OUTLIER -38.97 -71.49 0.08 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.125 . . . . 0.0 110.303 -179.961 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . 0.834 ' HB2' HD11 ' A' ' 30' ' ' LEU . 0.9 OUTLIER -50.94 -50.76 57.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.473 1.108 . . . . 0.0 110.296 179.977 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.415 HD11 ' HG3' ' A' ' 23' ' ' ARG . 3.3 tp -47.41 -67.83 0.24 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.52 1.137 . . . . 0.0 109.299 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -52.81 -48.12 67.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.105 . . . . 0.0 110.297 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . 0.413 ' HG3' ' NE2' ' A' ' 11' ' ' GLN . 2.3 mm-40 -47.33 -57.87 4.77 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.512 1.132 . . . . 0.0 110.233 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.888 HD13 ' CD1' ' A' ' 43' ' ' LEU . 24.0 mt -64.99 -55.28 19.96 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.57 1.169 . . . . 0.0 109.344 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 1.9 mmm -42.11 -33.62 0.61 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.547 1.154 . . . . 0.0 111.05 179.935 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -63.76 -47.01 82.73 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.546 1.154 . . . . 0.0 109.315 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . 0.44 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.9 OUTLIER -50.07 -29.43 8.87 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 110.945 -179.971 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 116.06 67.36 0.41 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.565 1.165 . . . . 0.0 111.01 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . 0.785 ' CG ' HD22 ' A' ' 43' ' ' LEU . 11.1 m-85 -134.7 177.44 7.78 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.475 0.75 . . . . 0.0 111.004 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 13.3 p -97.92 131.26 44.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 110.41 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . 0.415 ' HG3' HD11 ' A' ' 13' ' ' LEU . 17.0 ttt180 -49.09 -38.22 23.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 0.0 110.295 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 10.5 mt-10 -53.23 -62.67 1.51 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 0.0 110.281 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' HIS . . . . . 0.767 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 3.2 t-80 -59.04 -55.91 29.03 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.516 1.135 . . . . 0.0 109.574 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -42.11 -49.56 4.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 0.0 109.272 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . 0.734 ' O ' HD12 ' A' ' 31' ' ' LEU . 6.8 mmm -57.42 -62.83 1.5 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 111.049 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.6 tp10 -53.16 -40.88 64.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.107 . . . . 0.0 110.281 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.83 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -52.3 -70.26 0.09 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 109.285 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.834 HD11 ' HB2' ' A' ' 12' ' ' GLN . 4.1 mt -41.52 -65.34 0.45 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 109.271 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.734 HD12 ' O ' ' A' ' 27' ' ' MET . 1.5 mt -42.45 -57.22 2.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 109.295 -179.948 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.1 m-80 -51.06 -58.1 6.95 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.483 1.115 . . . . 0.0 109.283 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 33' ' ' THR . . . . . 0.524 HG23 ' O ' ' A' ' 29' ' ' ALA . 23.8 p -73.85 -167.02 0.43 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.483 1.114 . . . . 0.0 110.399 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -134.66 -45.88 0.74 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 110.018 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 41.0 p -99.67 169.79 9.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 110.438 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 36' ' ' MET . . . . . 0.457 ' O ' ' HB3' ' A' ' 39' ' ' ALA . 2.6 ttt -64.53 -60.11 3.53 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 111.021 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -38.91 -54.94 1.6 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.549 1.156 . . . . 0.0 110.329 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 74.4 mt-30 -49.82 -52.44 32.33 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.538 1.149 . . . . 0.0 110.298 179.946 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . 0.689 ' HB1' HD11 ' A' ' 16' ' ' LEU . . . -42.11 -49.34 4.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.42 1.075 . . . . 0.0 109.296 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 40' ' ' THR . . . . . 0.41 HG22 HD11 ' A' ' 44' ' ' LEU . 2.7 m -49.22 -63.63 1.04 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.133 . . . . 0.0 110.375 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -38.86 -62.89 0.57 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 0.0 110.289 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 42' ' ' TYR . . . . . 0.83 ' CD1' ' HB2' ' A' ' 29' ' ' ALA . 45.1 t80 -38.3 -58.84 0.95 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.531 1.145 . . . . 0.0 110.957 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . 0.888 ' CD1' HD13 ' A' ' 16' ' ' LEU . 4.2 mt -62.26 -45.95 90.98 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.456 1.098 . . . . 0.0 109.266 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . 0.41 HD11 HG22 ' A' ' 40' ' ' THR . 87.7 mt . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.128 . . . . 0.0 109.335 -179.957 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' GLN . . . . . 0.402 ' O ' ' C ' ' A' ' 11' ' ' GLN . 59.7 mt-30 . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 110.274 -0.269 . . . . 0.0 110.274 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . 0.402 ' C ' ' O ' ' A' ' 10' ' ' GLN . 0.0 OUTLIER -38.86 -72.04 0.07 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.123 . . . . 0.0 110.291 -179.983 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . 0.646 ' CB ' HD11 ' A' ' 30' ' ' LEU . 1.3 mp0 -53.1 -53.1 55.37 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.549 1.155 . . . . 0.0 110.296 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.721 HD21 ' NH1' ' A' ' 23' ' ' ARG . 2.1 tp -45.12 -66.57 0.38 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 109.355 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -55.63 -51.44 67.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 110.295 179.943 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -43.78 -58.07 2.91 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.537 1.148 . . . . 0.0 110.29 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.875 HD13 ' CD1' ' A' ' 43' ' ' LEU . 28.0 mt -62.08 -54.31 43.11 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.141 . . . . 0.0 109.308 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 2.6 mmm -43.55 -30.61 0.61 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 0.0 110.973 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 10.8 t0 -67.36 -52.05 44.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 109.313 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER -44.68 -35.86 2.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.112 . . . . 0.0 111.011 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 121.3 65.16 0.24 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.455 1.097 . . . . 0.0 110.993 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . 0.721 ' CG ' HD22 ' A' ' 43' ' ' LEU . 8.3 m-85 -132.71 172.37 12.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 0.759 . . . . 0.0 111.001 179.95 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 35.2 p -90.88 130.27 36.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 110.404 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . 0.721 ' NH1' HD21 ' A' ' 13' ' ' LEU . 60.9 ttt85 -47.62 -52.15 18.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.453 1.096 . . . . 0.0 110.284 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -40.64 -63.13 0.68 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.485 1.115 . . . . 0.0 110.294 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' HIS . . . . . 0.793 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 2.1 t-80 -60.79 -43.44 98.1 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 109.598 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -51.68 -50.79 59.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 0.0 109.308 -179.971 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . 0.602 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -60.79 -57.1 14.1 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.541 1.151 . . . . 0.0 110.964 179.99 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . 0.401 ' HG3' ' ND2' ' A' ' 32' ' ' ASN . 9.1 tp10 -54.74 -42.01 71.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 110.311 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.517 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -48.29 -70.37 0.09 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.114 . . . . 0.0 109.28 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.646 HD11 ' CB ' ' A' ' 12' ' ' GLN . 2.2 mt -47.84 -61.32 2.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.464 1.102 . . . . 0.0 109.296 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.602 HD12 ' O ' ' A' ' 27' ' ' MET . 3.2 mt -40.79 -60.73 1.09 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.576 1.173 . . . . 0.0 109.315 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 32' ' ' ASN . . . . . 0.401 ' ND2' ' HG3' ' A' ' 28' ' ' GLU . 1.3 m-80 -54.49 -53.79 49.68 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 109.343 179.957 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 68.9 p -75.12 -160.37 0.11 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 110.382 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 1.9 t -144.45 -46.38 0.25 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.507 1.13 . . . . 0.0 109.981 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 74.5 p -99.18 174.16 6.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 110.38 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 2.5 ttt -69.86 -57.08 5.49 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.512 1.132 . . . . 0.0 110.979 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -40.18 -48.55 2.56 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.475 1.109 . . . . 0.0 110.268 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 62.6 mt-30 -58.18 -51.3 70.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.535 1.147 . . . . 0.0 110.306 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . 0.748 ' HB1' HD11 ' A' ' 16' ' ' LEU . . . -42.58 -48.2 5.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.515 1.134 . . . . 0.0 109.29 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.7 m -52.15 -64.22 0.89 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 110.381 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 3.0 tt0 -39.82 -62.6 0.69 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.45 1.094 . . . . 0.0 110.25 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 42' ' ' TYR . . . . . 0.793 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 34.5 t80 -37.86 -52.67 1.32 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.099 . . . . 0.0 111.007 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . 0.875 ' CD1' HD13 ' A' ' 16' ' ' LEU . 6.4 mt -71.2 -58.16 3.81 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.119 . . . . 0.0 109.327 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 10.1 mt . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.132 . . . . 0.0 109.285 179.972 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 39.3 mt-30 . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.377 -0.231 . . . . 0.0 110.377 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . 0.404 ' NE2' ' HE3' ' A' ' 36' ' ' MET . 0.0 OUTLIER -38.9 -71.86 0.07 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 110.321 179.942 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . 0.588 ' CB ' HD11 ' A' ' 30' ' ' LEU . 1.1 mp0 -53.97 -51.76 62.85 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 110.318 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.546 HD11 ' HG3' ' A' ' 23' ' ' ARG . 3.0 tp -45.49 -65.4 0.54 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 0.0 109.312 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -55.81 -52.37 64.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 110.308 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 1.9 mm-40 -40.76 -57.58 1.88 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 110.31 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.577 HD13 HD12 ' A' ' 43' ' ' LEU . 17.8 mt -62.69 -55.72 24.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.313 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 2.8 mmm -40.76 -32.95 0.25 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.463 1.102 . . . . 0.0 110.978 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -64.7 -50.67 66.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 109.267 -179.944 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . 0.425 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.4 OUTLIER -46.74 -29.19 1.79 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.538 1.149 . . . . 0.0 110.964 -179.951 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 115.37 69.61 0.46 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.508 1.13 . . . . 0.0 110.978 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . 0.65 ' CD2' HD13 ' A' ' 43' ' ' LEU . 6.5 m-85 -140.04 169.68 17.26 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.518 0.775 . . . . 0.0 110.992 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 71.0 p -93.54 130.03 39.55 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.509 1.131 . . . . 0.0 110.404 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . 0.546 ' HG3' HD11 ' A' ' 13' ' ' LEU . 35.2 ttt-85 -50.48 -36.51 34.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 110.292 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 13.5 mt-10 -45.88 -64.29 0.78 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 0.0 110.269 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' HIS . . . . . 0.801 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 1.9 t-80 -66.28 -51.18 60.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.449 1.093 . . . . 0.0 109.597 -179.947 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . 0.427 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -40.92 -50.39 3.25 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 109.331 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . 0.678 ' O ' HD12 ' A' ' 31' ' ' LEU . 6.5 mmm -56.74 -66.44 0.44 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.509 1.131 . . . . 0.0 111.026 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . 0.404 ' HG3' ' ND2' ' A' ' 32' ' ' ASN . 9.8 tp10 -50.65 -39.26 50.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 0.0 110.262 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.744 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -50.79 -70.97 0.07 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 109.297 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.588 HD11 ' CB ' ' A' ' 12' ' ' GLN . 3.5 mt -44.12 -62.39 1.16 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.489 1.118 . . . . 0.0 109.297 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.678 HD12 ' O ' ' A' ' 27' ' ' MET . 1.3 mt -40.44 -56.71 1.97 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.303 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 32' ' ' ASN . . . . . 0.404 ' ND2' ' HG3' ' A' ' 28' ' ' GLU . 1.5 m-80 -55.86 -56.37 21.41 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.529 1.143 . . . . 0.0 109.344 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 61.1 p -70.8 -163.33 0.08 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.479 1.112 . . . . 0.0 110.419 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 3.2 t -141.17 -48.66 0.41 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.512 1.133 . . . . 0.0 110.029 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 38.2 p -91.93 -176.36 4.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.107 . . . . 0.0 110.427 179.94 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 36' ' ' MET . . . . . 0.449 ' O ' ' HB3' ' A' ' 39' ' ' ALA . 4.0 ttt -79.43 -54.53 5.83 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 111.042 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 2.1 mm-40 -46.38 -59.79 2.73 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.462 1.101 . . . . 0.0 110.276 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 10.8 mt-30 -39.94 -54.96 2.11 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.123 . . . . 0.0 110.306 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . 0.526 ' HB1' HD11 ' A' ' 16' ' ' LEU . . . -41.97 -53.82 3.72 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 109.324 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.2 m -41.44 -57.91 2.05 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.466 1.104 . . . . 0.0 110.419 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -49.58 -61.49 2.08 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 110.346 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 42' ' ' TYR . . . . . 0.801 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 26.0 t80 -37.87 -40.7 0.47 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 111.052 179.957 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . 0.65 HD13 ' CD2' ' A' ' 21' ' ' PHE . 29.7 mt -79.98 -51.78 8.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.542 1.151 . . . . 0.0 109.271 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 11.3 mt . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.55 1.157 . . . . 0.0 109.311 179.996 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 11.4 pt20 . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 110.344 -0.243 . . . . 0.0 110.344 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . 0.415 ' NE2' ' HG3' ' A' ' 15' ' ' GLN . 0.0 OUTLIER -38.88 -71.91 0.07 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 0.0 110.291 179.978 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . 0.602 ' HB2' HD21 ' A' ' 30' ' ' LEU . 1.2 mp0 -51.81 -53.78 36.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.145 . . . . 0.0 110.337 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.615 HD11 ' HG3' ' A' ' 23' ' ' ARG . 0.4 OUTLIER -41.93 -65.66 0.43 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 179.949 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -56.79 -49.53 75.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 110.335 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . 0.415 ' HG3' ' NE2' ' A' ' 11' ' ' GLN . 2.2 mm-40 -47.82 -49.52 28.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.105 . . . . 0.0 110.279 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.957 HD13 ' CD1' ' A' ' 43' ' ' LEU . 28.9 mt -72.46 -54.67 8.63 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.5 1.125 . . . . 0.0 109.351 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 2.8 mmm -44.97 -30.87 1.1 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 110.986 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 6.7 t70 -64.98 -48.98 72.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.447 1.092 . . . . 0.0 109.332 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -49.42 -29.03 5.83 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.541 1.15 . . . . 0.0 111.004 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 120.06 73.08 0.36 Allowed Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.537 1.148 . . . . 0.0 110.95 179.949 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . 0.763 ' CG ' HD22 ' A' ' 43' ' ' LEU . 13.5 m-85 -139.48 -171.91 3.24 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.568 0.805 . . . . 0.0 110.948 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 67.6 p -118.33 133.19 56.09 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.444 1.09 . . . . 0.0 110.399 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . 0.615 ' HG3' HD11 ' A' ' 13' ' ' LEU . 50.6 ttt180 -45.85 -46.06 15.43 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.557 1.16 . . . . 0.0 110.297 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -43.51 -61.83 1.26 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.108 . . . . 0.0 110.34 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' HIS . . . . . 0.778 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 3.3 t-80 -64.53 -55.76 18.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 109.542 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -40.39 -53.39 2.61 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.476 1.11 . . . . 0.0 109.302 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . 0.592 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.4 OUTLIER -55.41 -60.81 2.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.433 1.083 . . . . 0.0 110.999 -179.983 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 6.4 tp10 -52.76 -43.51 65.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.117 . . . . 0.0 110.286 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.858 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -49.53 -69.62 0.11 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.493 1.121 . . . . 0.0 109.332 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.602 HD21 ' HB2' ' A' ' 12' ' ' GLN . 2.1 mt -44.38 -59.31 2.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 0.0 109.261 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.592 HD12 ' O ' ' A' ' 27' ' ' MET . 1.7 mt -46.84 -59.35 3.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 109.301 -179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.5 m-80 -52.32 -58.08 7.79 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.504 1.128 . . . . 0.0 109.312 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 33' ' ' THR . . . . . 0.608 HG23 ' O ' ' A' ' 29' ' ' ALA . 27.4 p -70.96 -147.97 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 110.385 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 1.3 t -157.56 -44.75 0.07 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.532 1.145 . . . . 0.0 110.01 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 22.5 p -102.16 172.22 7.03 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.106 . . . . 0.0 110.397 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 36' ' ' MET . . . . . 0.414 ' O ' ' HB3' ' A' ' 39' ' ' ALA . 4.8 ttt -66.07 -58.33 5.72 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.538 1.149 . . . . 0.0 111.01 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -40.32 -54.51 2.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 0.0 110.264 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 74.0 mt-30 -53.54 -50.68 64.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.541 1.15 . . . . 0.0 110.29 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . 0.65 ' HB1' HD11 ' A' ' 16' ' ' LEU . . . -45.7 -50.55 13.54 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.531 1.144 . . . . 0.0 109.287 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.4 m -50.25 -58.03 6.52 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.1 . . . . 0.0 110.439 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 3.3 tt0 -46.53 -61.6 1.74 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.542 1.151 . . . . 0.0 110.262 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 42' ' ' TYR . . . . . 0.858 ' CD1' ' HB2' ' A' ' 29' ' ' ALA . 53.0 t80 -39.59 -58.03 1.37 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 111.029 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . 0.957 ' CD1' HD13 ' A' ' 16' ' ' LEU . 3.5 mt -62.08 -55.52 28.21 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.481 1.113 . . . . 0.0 109.305 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . 0.413 HD23 ' HA ' ' A' ' 44' ' ' LEU . 12.3 mt . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 109.3 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 20.4 mt-30 . . . . . 0 N--CA 1.454 -0.264 0 N-CA-C 110.295 -0.261 . . . . 0.0 110.295 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -39.93 -72.1 0.07 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.449 1.093 . . . . 0.0 110.241 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . 0.42 ' CB ' HD21 ' A' ' 30' ' ' LEU . 0.8 OUTLIER -50.96 -50.35 58.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 110.267 -179.944 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.405 HD11 ' HG3' ' A' ' 23' ' ' ARG . 1.9 tp -45.17 -55.78 5.42 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.51 1.131 . . . . 0.0 109.283 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -60.96 -47.59 85.75 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.543 1.152 . . . . 0.0 110.316 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 2.4 mm-40 -47.02 -52.3 15.17 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.47 1.106 . . . . 0.0 110.249 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.831 HD13 ' CD1' ' A' ' 43' ' ' LEU . 16.8 mt -70.85 -59.68 2.67 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.495 1.122 . . . . 0.0 109.34 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 3.2 mmm -40.19 -34.11 0.29 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 111.001 179.953 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -65.81 -49.84 66.82 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.532 1.145 . . . . 0.0 109.29 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . 0.451 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.5 OUTLIER -46.14 -28.22 1.17 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.529 1.143 . . . . 0.0 110.954 -179.965 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 113.96 65.26 0.44 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.473 1.108 . . . . 0.0 110.988 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . 0.709 ' CG ' HD22 ' A' ' 43' ' ' LEU . 7.0 m-85 -132.66 175.12 9.6 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.465 0.744 . . . . 0.0 110.989 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 62.7 p -96.79 129.65 44.18 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 110.452 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . 0.405 ' HG3' HD11 ' A' ' 13' ' ' LEU . 78.3 ttt180 -43.2 -52.3 5.66 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.451 1.094 . . . . 0.0 110.304 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 4.8 tt0 -39.07 -68.78 0.15 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 110.281 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' HIS . . . . . 0.793 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 3.4 t-80 -55.05 -54.01 48.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.099 . . . . 0.0 109.562 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . 0.543 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -41.8 -60.34 1.4 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.512 1.132 . . . . 0.0 109.356 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -52.48 -63.12 1.25 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.493 1.121 . . . . 0.0 111.009 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . 0.413 ' HG3' ' ND2' ' A' ' 32' ' ' ASN . 9.7 tp10 -47.64 -43.84 26.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 0.0 110.321 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.543 ' HB3' ' O ' ' A' ' 26' ' ' ALA . . . -46.97 -72.59 0.05 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 109.315 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.42 HD21 ' CB ' ' A' ' 12' ' ' GLN . 1.8 mt -45.21 -57.08 4.2 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.554 1.159 . . . . 0.0 109.283 179.962 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 5.2 mt -46.87 -42.28 17.16 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.472 1.107 . . . . 0.0 109.262 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 32' ' ' ASN . . . . . 0.413 ' ND2' ' HG3' ' A' ' 28' ' ' GLU . 1.0 OUTLIER -69.13 -48.28 62.82 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.529 1.143 . . . . 0.0 109.322 179.975 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 17.9 p -94.25 -144.0 0.24 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 0.0 110.41 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 40.2 m -160.28 -44.25 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.451 1.095 . . . . 0.0 110.038 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 69.8 p -90.86 161.51 15.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 110.395 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 3.3 ttt -63.8 -51.86 62.86 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.484 1.115 . . . . 0.0 110.981 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -49.33 -51.34 34.99 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.535 1.147 . . . . 0.0 110.273 -179.957 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 87.9 mt-30 -58.61 -42.72 88.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.105 . . . . 0.0 110.322 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . 0.408 ' HB1' HD11 ' A' ' 16' ' ' LEU . . . -57.2 -48.31 79.09 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 109.292 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.5 m -50.27 -58.46 5.58 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.458 1.099 . . . . 0.0 110.407 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -42.67 -61.79 1.15 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.484 1.115 . . . . 0.0 110.282 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 42' ' ' TYR . . . . . 0.793 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 46.8 t80 -38.46 -60.27 0.82 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.142 . . . . 0.0 111.018 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . 0.831 ' CD1' HD13 ' A' ' 16' ' ' LEU . 7.0 mt -59.11 -46.33 88.6 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.12 . . . . 0.0 109.353 179.935 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 66.3 mt . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 0.0 109.296 179.999 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 49.9 mt-30 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.313 -0.254 . . . . 0.0 110.313 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . 0.419 ' HB3' ' NE2' ' A' ' 12' ' ' GLN . 0.0 OUTLIER -39.43 -72.01 0.07 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.123 . . . . 0.0 110.324 179.983 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . 0.748 ' CB ' HD11 ' A' ' 30' ' ' LEU . 1.0 OUTLIER -49.09 -51.76 29.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 110.307 179.97 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.428 HD11 ' HG3' ' A' ' 23' ' ' ARG . 3.7 tp -47.15 -60.3 2.57 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.523 1.139 . . . . 0.0 109.314 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 2.5 mm-40 -60.67 -46.34 90.73 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 110.279 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . 0.418 ' HG3' ' NE2' ' A' ' 11' ' ' GLN . 67.7 mm-40 -51.44 -50.74 59.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 0.0 110.312 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.566 HD13 ' CD1' ' A' ' 43' ' ' LEU . 8.7 mt -69.79 -52.44 25.17 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.266 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 4.1 mmm -45.0 -32.99 1.85 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.559 1.162 . . . . 0.0 110.987 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 1.7 t70 -66.92 -51.68 52.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 109.299 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -44.88 -33.06 1.82 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.547 1.154 . . . . 0.0 110.995 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 119.45 65.04 0.28 Allowed Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.508 1.13 . . . . 0.0 111.047 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . 0.673 ' CG ' HD22 ' A' ' 43' ' ' LEU . 7.9 m-85 -135.95 172.27 13.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.408 0.71 . . . . 0.0 111.03 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 7.4 p -94.97 138.61 32.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.548 1.155 . . . . 0.0 110.412 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . 0.428 ' HG3' HD11 ' A' ' 13' ' ' LEU . 26.0 ttt180 -55.39 -38.93 69.54 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.518 1.136 . . . . 0.0 110.345 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -50.47 -65.37 0.57 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.531 1.145 . . . . 0.0 110.284 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' HIS . . . . . 0.789 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 3.2 t-80 -60.47 -50.3 74.13 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.474 1.109 . . . . 0.0 109.607 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . 0.468 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -44.88 -55.3 5.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 109.242 -179.954 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . 0.734 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -54.56 -60.13 3.77 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.454 1.096 . . . . 0.0 110.973 -179.966 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.0 tp10 -51.89 -40.21 60.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 110.316 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.632 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -52.71 -71.36 0.07 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.548 1.155 . . . . 0.0 109.311 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.748 HD11 ' CB ' ' A' ' 12' ' ' GLN . 2.6 mt -44.22 -61.84 1.36 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 109.296 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.734 HD12 ' O ' ' A' ' 27' ' ' MET . 2.1 mt -43.01 -60.07 1.77 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 109.316 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.3 m-80 -50.48 -58.01 6.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.468 1.105 . . . . 0.0 109.338 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 33' ' ' THR . . . . . 0.545 HG23 ' O ' ' A' ' 29' ' ' ALA . 22.5 p -74.55 -141.74 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.471 1.107 . . . . 0.0 110.347 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -160.92 -44.48 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 109.968 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 33.2 p -97.28 175.41 6.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 110.366 -179.955 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 36' ' ' MET . . . . . 0.422 ' HE3' ' HA ' ' A' ' 12' ' ' GLN . 5.0 ttt -75.31 -55.64 5.5 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 111.009 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 -42.21 -53.11 4.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.512 1.133 . . . . 0.0 110.339 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 19.1 mt-30 -56.02 -55.7 29.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.555 1.16 . . . . 0.0 110.258 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -40.86 -47.69 2.98 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.557 1.161 . . . . 0.0 109.338 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.4 m -49.53 -56.73 8.83 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 110.361 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 5.1 tp10 -46.73 -61.61 1.76 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 110.289 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 42' ' ' TYR . . . . . 0.789 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 44.1 t80 -38.18 -55.05 1.34 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.46 1.1 . . . . 0.0 110.988 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . 0.673 HD22 ' CG ' ' A' ' 21' ' ' PHE . 6.4 mt -64.35 -61.04 2.48 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.117 . . . . 0.0 109.284 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 7.8 mt . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.485 1.116 . . . . 0.0 109.302 179.984 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 66.3 mt-30 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.324 -0.25 . . . . 0.0 110.324 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . 0.42 ' NE2' ' HG3' ' A' ' 15' ' ' GLN . 0.0 OUTLIER -38.82 -72.02 0.07 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 110.336 179.991 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . 0.651 ' CB ' HD11 ' A' ' 30' ' ' LEU . 1.0 OUTLIER -52.34 -50.75 61.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.12 . . . . 0.0 110.308 179.978 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -46.81 -61.79 1.69 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.543 1.152 . . . . 0.0 109.339 179.949 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -58.94 -47.14 86.13 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 0.0 110.268 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . 0.42 ' HG3' ' NE2' ' A' ' 11' ' ' GLN . 65.9 mm-40 -48.83 -59.0 3.93 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.468 1.105 . . . . 0.0 110.343 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.798 HD13 ' CD1' ' A' ' 43' ' ' LEU . 42.6 mt -61.33 -54.81 39.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.426 1.079 . . . . 0.0 109.309 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 2.3 mmm -46.03 -31.59 2.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.116 . . . . 0.0 110.968 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 7.1 t0 -65.14 -46.13 82.19 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.488 1.118 . . . . 0.0 109.321 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -52.52 -27.21 15.49 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.559 1.162 . . . . 0.0 110.988 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 114.53 71.12 0.52 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.524 1.14 . . . . 0.0 110.997 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . 0.741 ' CG ' HD22 ' A' ' 43' ' ' LEU . 8.8 m-85 -138.4 175.63 9.4 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 0.744 . . . . 0.0 110.995 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 44.2 p -94.6 132.88 38.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.541 1.151 . . . . 0.0 110.455 179.961 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 42.2 ttt-85 -50.87 -40.86 57.45 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.535 1.147 . . . . 0.0 110.322 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 8.2 tt0 -52.66 -59.88 3.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.123 . . . . 0.0 110.297 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' HIS . . . . . 0.791 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 3.0 t-80 -62.32 -46.78 87.2 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 0.0 109.583 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . 0.433 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -47.92 -50.64 26.26 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.501 1.125 . . . . 0.0 109.313 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . 0.462 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -59.38 -58.82 6.93 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.463 1.102 . . . . 0.0 111.018 179.964 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 7.1 tp10 -54.32 -37.34 64.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.535 1.147 . . . . 0.0 110.332 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.433 ' HB3' ' O ' ' A' ' 26' ' ' ALA . . . -52.1 -71.66 0.06 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.445 1.091 . . . . 0.0 109.322 179.934 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.651 HD11 ' CB ' ' A' ' 12' ' ' GLN . 2.2 mt -48.79 -55.52 11.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.462 1.101 . . . . 0.0 109.289 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.462 HD12 ' O ' ' A' ' 27' ' ' MET . 4.5 mt -43.88 -59.0 2.45 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 0.0 109.353 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.2 m-80 -56.96 -53.9 52.72 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.282 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 73.0 p -75.41 -157.78 0.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.101 . . . . 0.0 110.359 -179.964 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 5.7 m -145.62 -50.42 0.24 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.133 . . . . 0.0 109.996 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 69.2 p -93.33 174.31 7.28 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.515 1.134 . . . . 0.0 110.444 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 36' ' ' MET . . . . . 0.553 ' O ' ' HB3' ' A' ' 39' ' ' ALA . 3.1 ttt -66.53 -59.5 3.58 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 110.985 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -41.69 -64.66 0.54 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.49 1.119 . . . . 0.0 110.242 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 62.8 mt-30 -39.78 -51.2 2.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 110.32 -179.952 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . 0.565 ' HB1' HD11 ' A' ' 16' ' ' LEU . . . -45.24 -55.44 5.85 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.13 . . . . 0.0 109.286 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.4 m -44.78 -54.01 6.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 110.371 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -45.69 -60.44 2.21 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.137 . . . . 0.0 110.326 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 42' ' ' TYR . . . . . 0.791 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 45.6 t80 -41.26 -56.79 2.31 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 0.0 111.042 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . 0.798 ' CD1' HD13 ' A' ' 16' ' ' LEU . 4.3 mt -64.24 -58.48 6.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.461 1.101 . . . . 0.0 109.281 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 26.2 mt . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.141 . . . . 0.0 109.291 -180.0 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 59.3 mt-30 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 110.292 -0.262 . . . . 0.0 110.292 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . 0.411 ' NE2' ' HG3' ' A' ' 15' ' ' GLN . 0.0 OUTLIER -38.8 -72.04 0.07 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 110.336 179.997 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . 0.665 ' CB ' HD11 ' A' ' 30' ' ' LEU . 1.8 mp0 -49.75 -51.26 40.36 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.11 . . . . 0.0 110.279 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.1 tp -48.4 -63.54 1.05 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 0.0 109.272 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -57.41 -47.7 81.04 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.458 1.099 . . . . 0.0 110.297 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . 0.411 ' HG3' ' NE2' ' A' ' 11' ' ' GLN . 71.2 mm-40 -49.61 -58.39 5.34 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.511 1.132 . . . . 0.0 110.355 179.955 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.922 HD13 ' CD1' ' A' ' 43' ' ' LEU . 41.4 mt -61.91 -54.18 45.42 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.516 1.135 . . . . 0.0 109.333 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 2.5 mmm -45.97 -29.95 1.62 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.123 . . . . 0.0 110.957 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -70.4 -48.54 55.64 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.515 1.134 . . . . 0.0 109.3 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -47.68 -31.43 4.65 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.127 . . . . 0.0 110.987 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 118.81 64.9 0.3 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.483 1.114 . . . . 0.0 111.02 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . 0.758 ' CG ' HD22 ' A' ' 43' ' ' LEU . 8.2 m-85 -133.52 172.58 12.54 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.473 0.749 . . . . 0.0 111.028 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 36.1 p -93.28 129.82 39.23 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 110.408 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 20.6 ttt180 -45.2 -54.9 6.36 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.142 . . . . 0.0 110.256 -179.95 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -39.28 -65.57 0.36 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.546 1.154 . . . . 0.0 110.316 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' HIS . . . . . 0.789 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 2.7 t-80 -57.05 -49.43 75.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 109.629 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . 0.406 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -44.97 -56.95 4.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 0.0 109.285 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . 0.648 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -56.1 -50.42 71.08 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.132 . . . . 0.0 110.978 179.99 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . 0.413 ' HG3' ' ND2' ' A' ' 32' ' ' ASN . 7.9 tp10 -57.8 -41.08 81.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 110.287 -179.935 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.492 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -51.12 -71.76 0.06 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.467 1.104 . . . . 0.0 109.281 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.665 HD11 ' CB ' ' A' ' 12' ' ' GLN . 2.6 mt -44.88 -61.17 1.71 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.091 . . . . 0.0 109.298 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.648 HD12 ' O ' ' A' ' 27' ' ' MET . 4.6 mt -41.96 -63.11 0.78 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.554 1.159 . . . . 0.0 109.318 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 32' ' ' ASN . . . . . 0.413 ' ND2' ' HG3' ' A' ' 28' ' ' GLU . 1.3 m-80 -50.75 -57.99 7.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.136 . . . . 0.0 109.281 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 33' ' ' THR . . . . . 0.426 ' HB ' ' CB ' ' A' ' 38' ' ' GLN . 65.3 p -72.62 -151.03 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.466 1.104 . . . . 0.0 110.395 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 6.6 t -151.93 -45.87 0.11 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 110.017 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 71.1 p -98.61 176.36 5.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.134 . . . . 0.0 110.426 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 4.0 ttt -71.17 -53.44 14.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.573 1.171 . . . . 0.0 111.031 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 2.9 tt0 -45.75 -52.15 11.49 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.552 1.158 . . . . 0.0 110.295 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 38' ' ' GLN . . . . . 0.426 ' CB ' ' HB ' ' A' ' 33' ' ' THR . 52.0 mt-30 -54.79 -57.1 12.9 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.141 . . . . 0.0 110.304 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -40.58 -49.94 2.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.455 1.097 . . . . 0.0 109.294 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.5 m -48.56 -58.1 5.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 0.0 110.383 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -44.18 -62.15 1.25 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 110.307 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 42' ' ' TYR . . . . . 0.789 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 45.9 t80 -37.84 -54.92 1.23 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 0.0 111.004 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . 0.922 ' CD1' HD13 ' A' ' 16' ' ' LEU . 5.6 mt -66.05 -50.49 63.97 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.118 . . . . 0.0 109.317 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 65.5 mt . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 0.0 109.297 -179.96 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 1.4 mt-30 . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 110.273 -0.269 . . . . 0.0 110.273 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -42.98 -72.06 0.07 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 1.109 . . . . 0.0 110.339 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . 0.545 ' CB ' HD21 ' A' ' 30' ' ' LEU . 0.8 OUTLIER -51.83 -49.11 63.48 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.104 . . . . 0.0 110.251 179.999 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.438 HD11 ' HG3' ' A' ' 23' ' ' ARG . 3.2 tp -47.59 -61.73 1.79 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 109.326 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -57.52 -46.34 83.93 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.546 1.154 . . . . 0.0 110.313 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . 0.478 ' HG3' ' HE1' ' A' ' 36' ' ' MET . 1.9 mm-40 -46.01 -55.16 7.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.543 1.152 . . . . 0.0 110.357 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.713 HD11 ' HB1' ' A' ' 39' ' ' ALA . 15.4 mt -68.77 -56.94 6.44 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.481 1.113 . . . . 0.0 109.272 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 3.6 mmm -42.94 -27.25 0.18 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.458 1.099 . . . . 0.0 110.98 179.951 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -69.43 -47.18 64.87 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.127 . . . . 0.0 109.312 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . 0.443 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.6 OUTLIER -50.02 -31.42 12.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 110.998 179.967 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 116.69 68.17 0.4 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.502 1.126 . . . . 0.0 110.946 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . 0.549 ' CZ ' ' HB3' ' A' ' 43' ' ' LEU . 7.1 m-85 -135.54 173.18 12.0 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.474 0.75 . . . . 0.0 110.985 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 48.5 p -90.33 129.7 36.52 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 0.0 110.394 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . 0.438 ' HG3' HD11 ' A' ' 13' ' ' LEU . 28.6 ttt180 -50.75 -38.33 47.13 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 110.306 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -49.41 -66.04 0.46 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.441 1.088 . . . . 0.0 110.306 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' HIS . . . . . 0.796 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 1.8 t-80 -58.97 -50.26 74.73 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.123 . . . . 0.0 109.609 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . 0.555 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -43.23 -57.23 3.07 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.492 1.12 . . . . 0.0 109.29 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . 0.619 ' O ' HD12 ' A' ' 31' ' ' LEU . 10.0 mmm -51.61 -64.92 0.66 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 110.982 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.4 tp10 -49.88 -41.92 46.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 110.263 -179.96 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.555 ' HB3' ' O ' ' A' ' 26' ' ' ALA . . . -47.46 -70.95 0.08 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.284 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.545 HD21 ' CB ' ' A' ' 12' ' ' GLN . 2.2 mt -46.91 -61.72 1.73 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.521 1.138 . . . . 0.0 109.296 -179.949 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.619 HD12 ' O ' ' A' ' 27' ' ' MET . 1.5 mt -40.9 -53.89 2.82 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.449 1.093 . . . . 0.0 109.273 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.4 m-80 -60.76 -56.41 21.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 109.328 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 33' ' ' THR . . . . . 0.524 HG23 ' O ' ' A' ' 29' ' ' ALA . 50.7 p -71.03 -154.68 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.475 1.109 . . . . 0.0 110.392 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 7.6 t -150.84 -46.13 0.12 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 110.0 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 64.6 p -98.25 170.37 8.93 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.446 1.091 . . . . 0.0 110.431 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 36' ' ' MET . . . . . 0.478 ' HE1' ' HG3' ' A' ' 15' ' ' GLN . 2.5 ttt -67.2 -57.13 7.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.463 1.102 . . . . 0.0 110.986 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 43.2 tt0 -43.18 -49.53 6.48 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.452 1.095 . . . . 0.0 110.258 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 77.6 mt-30 -53.3 -56.31 17.64 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.142 . . . . 0.0 110.291 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . 0.713 ' HB1' HD11 ' A' ' 16' ' ' LEU . . . -40.39 -50.03 2.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.468 1.105 . . . . 0.0 109.321 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.4 m -47.95 -57.41 5.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 110.394 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -46.88 -61.98 1.61 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.454 1.096 . . . . 0.0 110.311 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 42' ' ' TYR . . . . . 0.796 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 32.6 t80 -37.77 -47.99 1.05 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 0.0 110.969 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . 0.621 HD12 HD13 ' A' ' 16' ' ' LEU . 19.1 mt -73.54 -48.79 30.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 109.324 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 96.5 mt . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 109.301 -179.995 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 63.2 mt-30 . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 110.315 -0.254 . . . . 0.0 110.315 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -39.45 -72.09 0.07 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 110.281 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . 0.761 ' CB ' HD21 ' A' ' 30' ' ' LEU . 0.8 OUTLIER -51.36 -51.52 53.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 0.0 110.318 179.985 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.478 HD11 ' HG3' ' A' ' 23' ' ' ARG . 0.7 OUTLIER -44.41 -59.92 2.19 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 109.308 179.98 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 1.4 mm-40 -57.21 -45.7 83.59 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.456 1.097 . . . . 0.0 110.278 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . 0.646 ' HG3' ' HE1' ' A' ' 36' ' ' MET . 2.4 mm-40 -48.48 -60.15 2.92 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.504 1.128 . . . . 0.0 110.289 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.896 HD13 ' CD1' ' A' ' 43' ' ' LEU . 20.0 mt -61.85 -51.69 67.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.541 1.151 . . . . 0.0 109.312 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 7.2 mmm -45.66 -29.44 1.24 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.468 1.105 . . . . 0.0 110.948 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 2.7 t0 -71.62 -50.16 33.4 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.511 1.132 . . . . 0.0 109.25 -179.963 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -45.49 -31.36 1.73 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 1.153 . . . . 0.0 110.998 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 116.28 61.56 0.34 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.509 1.131 . . . . 0.0 110.99 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . 0.703 ' CG ' HD22 ' A' ' 43' ' ' LEU . 7.0 m-85 -129.61 174.58 9.54 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.495 0.762 . . . . 0.0 111.02 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 7.4 p -92.54 136.93 32.8 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.512 1.132 . . . . 0.0 110.436 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . 0.478 ' HG3' HD11 ' A' ' 13' ' ' LEU . 19.9 ttt180 -54.16 -50.34 67.23 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 110.282 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 24.1 mt-10 -42.69 -67.57 0.26 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.547 1.155 . . . . 0.0 110.31 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' HIS . . . . . 0.789 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 3.5 t-80 -56.73 -49.45 75.16 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.531 1.144 . . . . 0.0 109.615 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . 0.51 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -44.78 -57.57 3.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.47 1.106 . . . . 0.0 109.289 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . 0.683 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -52.76 -55.28 23.98 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.485 1.115 . . . . 0.0 111.001 179.999 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 18.3 tp10 -56.23 -40.08 73.55 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.519 1.137 . . . . 0.0 110.312 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.51 ' HB3' ' O ' ' A' ' 26' ' ' ALA . . . -49.93 -70.54 0.08 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.109 . . . . 0.0 109.337 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.761 HD21 ' CB ' ' A' ' 12' ' ' GLN . 1.9 mt -48.8 -57.65 6.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.502 1.126 . . . . 0.0 109.266 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.683 HD12 ' O ' ' A' ' 27' ' ' MET . 2.5 mt -43.29 -58.76 2.38 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.497 1.123 . . . . 0.0 109.292 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.4 m-80 -57.01 -57.1 14.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 109.272 -179.957 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 79.2 p -69.57 -162.13 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.535 1.147 . . . . 0.0 110.376 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -138.93 -50.33 0.53 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.15 . . . . 0.0 110.021 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 76.4 p -96.0 -179.39 4.67 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.137 . . . . 0.0 110.407 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 36' ' ' MET . . . . . 0.646 ' HE1' ' HG3' ' A' ' 15' ' ' GLN . 3.7 ttt -72.5 -57.24 4.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 110.973 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -42.74 -62.98 0.86 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.11 . . . . 0.0 110.294 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 12.5 mt-30 -41.64 -53.7 3.47 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 110.314 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . 0.512 ' HB3' ' O ' ' A' ' 36' ' ' MET . . . -42.46 -52.69 4.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 109.287 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.4 m -45.7 -54.91 7.11 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.113 . . . . 0.0 110.4 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -46.2 -62.19 1.45 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.142 . . . . 0.0 110.307 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 42' ' ' TYR . . . . . 0.789 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 46.1 t80 -38.17 -55.98 1.24 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.472 1.108 . . . . 0.0 111.027 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . 0.896 ' CD1' HD13 ' A' ' 16' ' ' LEU . 6.0 mt -64.93 -51.81 59.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.13 . . . . 0.0 109.34 179.948 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 30.8 mt . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.448 1.092 . . . . 0.0 109.287 -179.992 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.303 -0.258 . . . . 0.0 110.303 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -40.03 -72.0 0.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.12 . . . . 0.0 110.327 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . 0.488 ' HB3' HD11 ' A' ' 30' ' ' LEU . 0.9 OUTLIER -53.76 -52.52 59.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 110.3 179.974 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.648 HD11 ' HG3' ' A' ' 23' ' ' ARG . 1.9 tp -44.19 -42.87 6.75 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.521 1.138 . . . . 0.0 109.304 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -64.06 -59.92 3.87 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.51 1.131 . . . . 0.0 110.286 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . 0.427 ' CG ' ' HE3' ' A' ' 36' ' ' MET . 39.1 mm-40 -45.45 -44.14 12.01 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.503 1.127 . . . . 0.0 110.318 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.79 HD13 HD11 ' A' ' 43' ' ' LEU . 60.3 mt -67.18 -58.02 5.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 109.339 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -48.33 -31.85 6.62 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.505 1.128 . . . . 0.0 111.002 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -68.0 -54.51 17.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.45 1.094 . . . . 0.0 109.283 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -43.28 -27.72 0.26 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.456 1.097 . . . . 0.0 110.984 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 111.29 69.1 0.57 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.522 1.139 . . . . 0.0 110.997 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . 0.568 ' CZ ' ' HB3' ' A' ' 43' ' ' LEU . 6.1 m-85 -137.61 -172.7 3.29 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.499 0.764 . . . . 0.0 110.967 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 27.9 p -111.73 134.63 53.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.104 . . . . 0.0 110.405 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . 0.648 ' HG3' HD11 ' A' ' 13' ' ' LEU . 41.0 ttt180 -49.98 -38.69 38.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.104 . . . . 0.0 110.285 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -48.96 -65.45 0.57 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 110.277 -179.949 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' HIS . . . . . 0.799 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 2.1 t-80 -62.31 -54.69 36.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 109.581 -179.97 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . 0.403 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -40.4 -50.15 2.85 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.436 1.085 . . . . 0.0 109.326 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . 0.71 ' O ' HD12 ' A' ' 31' ' ' LEU . 21.5 mmm -57.97 -63.23 1.33 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.479 1.112 . . . . 0.0 110.97 -179.959 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . 0.402 ' HG3' ' ND2' ' A' ' 32' ' ' ASN . 20.5 tp10 -51.96 -39.94 60.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.548 1.155 . . . . 0.0 110.331 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.531 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -49.96 -70.86 0.08 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.477 1.111 . . . . 0.0 109.316 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.488 HD11 ' HB3' ' A' ' 12' ' ' GLN . 2.2 mt -47.42 -61.8 1.74 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 109.327 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.71 HD12 ' O ' ' A' ' 27' ' ' MET . 1.8 mt -40.57 -55.2 2.38 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.439 1.087 . . . . 0.0 109.309 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 32' ' ' ASN . . . . . 0.402 ' ND2' ' HG3' ' A' ' 28' ' ' GLU . 1.1 m-80 -58.16 -55.04 40.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.541 1.151 . . . . 0.0 109.295 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 33' ' ' THR . . . . . 0.406 ' HB ' ' CB ' ' A' ' 38' ' ' GLN . 74.6 p -74.6 -162.12 0.15 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.552 1.157 . . . . 0.0 110.41 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 2.6 t -137.2 -47.04 0.57 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 109.978 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 81.0 p -99.82 170.82 8.27 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.476 1.11 . . . . 0.0 110.427 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 36' ' ' MET . . . . . 0.523 ' O ' ' HB3' ' A' ' 39' ' ' ALA . 4.1 ttt -63.4 -58.76 6.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.546 1.154 . . . . 0.0 111.017 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -40.01 -59.73 1.17 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.458 1.099 . . . . 0.0 110.264 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 38' ' ' GLN . . . . . 0.406 ' CB ' ' HB ' ' A' ' 33' ' ' THR . 66.8 mt-30 -45.11 -49.66 11.65 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.476 1.11 . . . . 0.0 110.291 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . 0.532 ' HB1' HD11 ' A' ' 16' ' ' LEU . . . -46.83 -44.7 19.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 109.255 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.5 m -53.47 -60.06 3.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 110.395 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 7.0 tt0 -42.3 -60.71 1.39 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.487 1.117 . . . . 0.0 110.279 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 42' ' ' TYR . . . . . 0.799 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 42.6 t80 -40.46 -52.82 2.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.512 1.132 . . . . 0.0 111.015 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . 0.79 HD11 HD13 ' A' ' 16' ' ' LEU . 4.7 mt -68.36 -42.79 78.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.529 1.143 . . . . 0.0 109.283 -179.949 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 71.7 mt . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.54 1.15 . . . . 0.0 109.323 179.953 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 85.8 mt-30 . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 110.313 -0.254 . . . . 0.0 110.313 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . 0.41 ' HB3' ' NE2' ' A' ' 12' ' ' GLN . 0.0 OUTLIER -38.81 -72.03 0.07 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.141 . . . . 0.0 110.307 179.983 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . 0.64 ' CB ' HD21 ' A' ' 30' ' ' LEU . 1.0 OUTLIER -50.98 -53.35 33.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.148 . . . . 0.0 110.32 179.951 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -45.49 -58.0 3.7 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.488 1.117 . . . . 0.0 109.333 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -60.1 -48.48 81.53 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 110.286 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 64.7 mm-40 -50.62 -53.51 30.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.456 1.098 . . . . 0.0 110.341 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.531 HD13 ' CD1' ' A' ' 43' ' ' LEU . 16.5 mt -65.11 -57.17 9.29 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.473 1.108 . . . . 0.0 109.319 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 3.2 mmm -44.14 -31.16 0.89 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.566 1.166 . . . . 0.0 111.031 179.956 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 3.9 t70 -64.72 -51.49 62.14 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 1.129 . . . . 0.0 109.295 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -43.82 -37.23 2.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 110.984 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 121.55 66.11 0.24 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.455 1.097 . . . . 0.0 110.96 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . 0.57 ' CE2' ' HB3' ' A' ' 43' ' ' LEU . 8.2 m-85 -131.77 -178.92 5.09 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 0.771 . . . . 0.0 111.005 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 16.5 p -99.98 131.71 45.78 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.104 . . . . 0.0 110.398 179.948 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . 0.468 ' HA ' ' HB3' ' A' ' 26' ' ' ALA . 28.8 ttt-85 -47.41 -43.3 23.53 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.455 1.097 . . . . 0.0 110.296 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -47.88 -62.14 1.61 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 110.289 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' HIS . . . . . 0.8 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 1.6 t-80 -66.62 -41.28 88.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.565 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . 0.468 ' HB3' ' HA ' ' A' ' 23' ' ' ARG . . . -52.02 -54.19 32.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.452 1.095 . . . . 0.0 109.296 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . 0.584 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -59.55 -61.2 2.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.574 1.171 . . . . 0.0 111.005 -179.979 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . 0.414 ' HG3' ' ND2' ' A' ' 32' ' ' ASN . 27.9 tt0 -50.19 -47.37 54.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.547 1.155 . . . . 0.0 110.32 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.414 ' O ' HG23 ' A' ' 33' ' ' THR . . . -42.07 -69.52 0.13 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.103 . . . . 0.0 109.308 179.95 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.64 HD21 ' CB ' ' A' ' 12' ' ' GLN . 2.6 mt -44.82 -63.64 0.87 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 109.26 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.584 HD12 ' O ' ' A' ' 27' ' ' MET . 1.3 mt -41.52 -55.81 2.74 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.535 1.147 . . . . 0.0 109.337 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 32' ' ' ASN . . . . . 0.414 ' ND2' ' HG3' ' A' ' 28' ' ' GLU . 1.2 m-80 -50.6 -48.32 57.87 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 109.292 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 33' ' ' THR . . . . . 0.414 HG23 ' O ' ' A' ' 29' ' ' ALA . 19.3 p -92.88 -161.13 0.81 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.471 1.107 . . . . 0.0 110.41 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 7.6 t -138.44 -46.55 0.51 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 110.005 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 67.2 p -91.6 172.4 8.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.094 . . . . 0.0 110.397 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 3.9 ttt -70.15 -62.3 1.44 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 110.979 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 4.8 mt-10 -40.25 -53.72 2.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 110.266 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 76.3 mt-30 -48.58 -57.74 5.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.128 . . . . 0.0 110.279 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -41.81 -57.68 2.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 109.295 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 40' ' ' THR . . . . . 0.596 HG22 HD11 ' A' ' 44' ' ' LEU . 2.3 m -38.77 -53.06 1.7 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.531 1.145 . . . . 0.0 110.371 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 14.9 tt0 -47.27 -64.27 0.83 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 110.263 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 42' ' ' TYR . . . . . 0.8 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 39.7 t80 -37.99 -52.36 1.37 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.136 . . . . 0.0 110.972 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . 0.57 ' HB3' ' CE2' ' A' ' 21' ' ' PHE . 12.0 mt -67.43 -61.44 1.9 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.444 1.09 . . . . 0.0 109.298 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . 0.596 HD11 HG22 ' A' ' 40' ' ' THR . 60.4 mt . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.546 1.154 . . . . 0.0 109.264 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 72.1 mt-30 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.283 -0.265 . . . . 0.0 110.283 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -38.93 -71.96 0.07 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.541 1.151 . . . . 0.0 110.251 -179.958 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . 0.647 ' CB ' HD21 ' A' ' 30' ' ' LEU . 0.9 OUTLIER -52.33 -52.58 52.42 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 0.0 110.326 -179.964 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.408 ' N ' HD11 ' A' ' 30' ' ' LEU . 2.1 tp -43.02 -45.63 5.21 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 109.291 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -62.89 -56.29 18.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 110.266 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . 0.513 ' CB ' ' CE ' ' A' ' 36' ' ' MET . 2.7 mm100 -49.81 -44.08 49.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.123 . . . . 0.0 110.31 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.546 HD13 HD11 ' A' ' 43' ' ' LEU . 23.5 mt -67.85 -57.51 6.15 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.136 . . . . 0.0 109.313 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 3.3 mmm -50.73 -27.21 6.65 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.15 . . . . 0.0 110.975 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -72.16 -52.75 15.14 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.482 1.114 . . . . 0.0 109.287 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 2.1 mtm -45.49 -28.58 0.94 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.492 1.12 . . . . 0.0 111.013 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 113.96 67.83 0.48 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.498 1.124 . . . . 0.0 110.967 179.974 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . 0.667 ' CG ' HD22 ' A' ' 43' ' ' LEU . 7.0 m-85 -137.3 174.99 10.01 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 0.772 . . . . 0.0 111.029 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 71.9 p -97.47 129.75 44.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 110.405 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 20.0 ttt180 -48.73 -38.48 21.71 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 110.29 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 3.6 tt0 -51.81 -64.8 0.7 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 0.0 110.317 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' HIS . . . . . 0.795 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 6.5 t-80 -61.95 -45.64 92.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 109.617 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . 0.525 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -47.22 -64.5 0.77 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 109.299 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . 0.79 ' O ' HD12 ' A' ' 31' ' ' LEU . 7.1 mmm -42.74 -57.94 2.54 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.155 . . . . 0.0 110.996 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . 0.42 ' HG3' ' ND2' ' A' ' 32' ' ' ASN . 3.4 tp10 -57.9 -40.86 81.35 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 110.305 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.525 ' HB3' ' O ' ' A' ' 26' ' ' ALA . . . -50.78 -67.94 0.21 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.535 1.147 . . . . 0.0 109.326 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.647 HD21 ' CB ' ' A' ' 12' ' ' GLN . 3.6 mt -47.16 -63.91 0.92 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.56 1.163 . . . . 0.0 109.334 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.79 HD12 ' O ' ' A' ' 27' ' ' MET . 2.5 mt -40.38 -58.69 1.48 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.507 1.129 . . . . 0.0 109.295 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 32' ' ' ASN . . . . . 0.42 ' ND2' ' HG3' ' A' ' 28' ' ' GLU . 1.0 OUTLIER -48.73 -54.66 14.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 0.0 109.266 -179.988 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 33' ' ' THR . . . . . 0.428 ' HB ' ' CB ' ' A' ' 38' ' ' GLN . 76.2 p -81.32 -161.83 0.45 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 0.0 110.39 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -137.56 -46.16 0.55 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.149 . . . . 0.0 109.986 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 74.6 p -95.66 173.11 7.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.146 . . . . 0.0 110.41 179.949 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 36' ' ' MET . . . . . 0.513 ' CE ' ' CB ' ' A' ' 15' ' ' GLN . 3.4 ttt -66.96 -58.08 5.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.554 1.159 . . . . 0.0 111.019 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 37' ' ' GLU . . . . . 0.435 ' O ' ' CB ' ' A' ' 40' ' ' THR . 17.4 mt-10 -42.77 -61.49 1.24 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 110.273 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 38' ' ' GLN . . . . . 0.428 ' CB ' ' HB ' ' A' ' 33' ' ' THR . 54.9 mt-30 -39.64 -57.49 1.49 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 0.0 110.295 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . 0.423 ' HB3' ' O ' ' A' ' 36' ' ' MET . . . -41.21 -45.29 2.83 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.436 1.085 . . . . 0.0 109.303 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 40' ' ' THR . . . . . 0.435 ' CB ' ' O ' ' A' ' 37' ' ' GLU . 3.1 m -46.83 -64.39 0.78 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.138 . . . . 0.0 110.394 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 3.5 tt0 -40.52 -62.88 0.71 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.121 . . . . 0.0 110.288 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 42' ' ' TYR . . . . . 0.795 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 27.9 t80 -40.33 -62.01 0.82 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.492 1.12 . . . . 0.0 111.015 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . 0.667 HD22 ' CG ' ' A' ' 21' ' ' PHE . 5.3 mt -58.62 -42.07 87.37 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 109.272 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 8.5 mt . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.536 1.148 . . . . 0.0 109.349 -179.985 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 20.1 mt-30 . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 110.32 -0.252 . . . . 0.0 110.32 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . 0.418 ' HB3' ' NE2' ' A' ' 12' ' ' GLN . 0.0 OUTLIER -38.85 -71.77 0.07 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 110.289 179.987 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . 0.703 ' CB ' HD11 ' A' ' 30' ' ' LEU . 1.2 mp0 -49.7 -51.71 36.46 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.553 1.158 . . . . 0.0 110.312 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 3.4 tp -47.89 -52.65 18.49 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.519 1.137 . . . . 0.0 109.286 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 1.4 mm-40 -62.18 -51.43 67.84 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.468 1.105 . . . . 0.0 110.258 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . 0.485 ' CB ' ' CE ' ' A' ' 36' ' ' MET . 13.6 mm100 -50.61 -48.58 57.83 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.523 1.139 . . . . 0.0 110.326 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.742 HD13 ' CD1' ' A' ' 43' ' ' LEU . 70.9 mt -69.6 -56.27 7.77 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.53 1.144 . . . . 0.0 109.259 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 5.7 mmm -46.35 -26.83 0.9 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 110.96 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 36.4 t0 -73.16 -48.09 38.36 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.523 1.139 . . . . 0.0 109.298 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 1.1 mtm -49.94 -24.44 2.55 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.497 1.123 . . . . 0.0 111.028 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 108.64 73.57 0.8 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.467 1.105 . . . . 0.0 111.053 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . 0.558 ' CZ ' ' HB3' ' A' ' 43' ' ' LEU . 5.7 m-85 -143.39 169.06 18.38 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.507 0.769 . . . . 0.0 111.058 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 76.3 p -88.63 131.18 35.08 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 110.434 179.946 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . 0.403 ' HA ' ' HB3' ' A' ' 26' ' ' ALA . 19.6 ttt-85 -48.33 -38.71 19.79 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 0.0 110.306 -179.963 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 6.3 mt-10 -50.67 -62.82 1.37 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.498 1.123 . . . . 0.0 110.272 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' HIS . . . . . 0.803 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 1.7 t-80 -63.56 -41.75 98.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 109.619 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . 0.403 ' HB3' ' HA ' ' A' ' 23' ' ' ARG . . . -52.35 -49.84 63.53 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.112 . . . . 0.0 109.297 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . 0.69 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -63.35 -62.8 1.45 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.443 1.089 . . . . 0.0 110.999 179.985 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . 0.404 ' HG3' ' ND2' ' A' ' 32' ' ' ASN . 3.3 tp10 -50.77 -38.28 47.07 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 1.129 . . . . 0.0 110.297 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.415 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -54.11 -71.16 0.08 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.557 1.161 . . . . 0.0 109.287 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.703 HD11 ' CB ' ' A' ' 12' ' ' GLN . 4.0 mt -42.74 -61.28 1.29 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 109.297 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.69 HD12 ' O ' ' A' ' 27' ' ' MET . 1.6 mt -45.87 -50.9 13.89 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.151 . . . . 0.0 109.327 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 32' ' ' ASN . . . . . 0.404 ' ND2' ' HG3' ' A' ' 28' ' ' GLU . 0.9 OUTLIER -54.96 -47.18 74.87 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.118 . . . . 0.0 109.331 179.969 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 21.7 p -92.04 -160.64 0.75 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 110.394 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 51.4 m -136.8 -45.83 0.59 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.482 1.114 . . . . 0.0 109.991 -179.963 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 33.7 p -95.14 173.98 7.29 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 110.368 -179.951 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 36' ' ' MET . . . . . 0.485 ' CE ' ' CB ' ' A' ' 15' ' ' GLN . 4.1 ttt -70.71 -62.15 1.5 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 111.032 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 9.2 mm-40 -38.89 -57.34 1.25 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 110.313 179.961 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 43.6 mt-30 -44.52 -55.53 5.03 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.472 1.108 . . . . 0.0 110.339 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . 0.491 ' HB1' HD11 ' A' ' 16' ' ' LEU . . . -41.2 -53.61 3.12 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.513 1.133 . . . . 0.0 109.292 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.5 m -41.83 -60.23 1.44 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.527 1.142 . . . . 0.0 110.384 -179.943 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -41.86 -63.24 0.76 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.526 1.141 . . . . 0.0 110.364 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 42' ' ' TYR . . . . . 0.803 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 41.7 t80 -38.51 -52.96 1.6 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.109 . . . . 0.0 110.991 179.956 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . 0.742 ' CD1' HD13 ' A' ' 16' ' ' LEU . 4.3 mt -67.92 -52.22 38.73 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 109.313 -179.96 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 47.0 mt . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.435 1.084 . . . . 0.0 109.297 179.967 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 19.2 mt-30 . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 110.288 -0.264 . . . . 0.0 110.288 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -38.85 -72.07 0.07 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 110.324 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . 0.458 ' CB ' HD11 ' A' ' 30' ' ' LEU . 0.8 OUTLIER -50.39 -53.08 31.85 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.139 . . . . 0.0 110.322 179.982 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 3.0 tp -44.23 -54.47 5.66 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.482 1.114 . . . . 0.0 109.333 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 1.2 mm-40 -62.01 -47.92 82.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.129 . . . . 0.0 110.301 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 1.8 mm-40 -46.12 -50.13 15.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 110.298 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.729 HD13 HD12 ' A' ' 43' ' ' LEU . 15.1 mt -72.63 -57.33 4.21 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.547 1.154 . . . . 0.0 109.266 -179.959 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 6.2 mmm -42.76 -28.55 0.25 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 0.0 110.971 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 3.8 t0 -70.34 -48.37 56.76 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 109.278 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . 0.429 ' N ' ' O ' ' A' ' 16' ' ' LEU . 59.6 mtp -49.23 -28.27 4.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 110.992 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 114.12 71.81 0.55 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.446 1.092 . . . . 0.0 111.061 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . 0.63 ' CG ' HD22 ' A' ' 43' ' ' LEU . 8.7 m-85 -140.96 164.9 29.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.536 0.786 . . . . 0.0 110.997 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 39.0 p -82.66 130.64 35.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.549 1.156 . . . . 0.0 110.394 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 33.7 ttt180 -51.05 -42.32 60.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.535 1.147 . . . . 0.0 110.275 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -46.71 -65.94 0.48 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 110.29 -179.972 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' HIS . . . . . 0.795 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 1.8 t-80 -59.93 -51.28 70.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.139 . . . . 0.0 109.593 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . 0.506 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -42.02 -58.34 2.12 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 109.345 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . 0.629 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -52.68 -62.09 1.87 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.492 1.12 . . . . 0.0 111.006 179.925 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 15.2 tp10 -49.89 -42.06 47.07 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 110.305 -179.968 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.65 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -50.4 -68.03 0.21 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.57 1.169 . . . . 0.0 109.353 179.962 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.458 HD11 ' CB ' ' A' ' 12' ' ' GLN . 3.8 mt -46.81 -59.62 2.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 109.272 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.629 HD12 ' O ' ' A' ' 27' ' ' MET . 1.3 mt -44.1 -53.53 6.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.123 . . . . 0.0 109.283 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.3 m-80 -60.01 -55.73 30.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.51 1.131 . . . . 0.0 109.294 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 57.2 p -71.07 -163.29 0.08 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 0.0 110.459 179.942 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 1.3 t -137.92 -46.23 0.53 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.124 . . . . 0.0 110.013 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 70.6 p -106.04 170.72 7.74 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 0.0 110.411 179.958 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 36' ' ' MET . . . . . 0.557 ' O ' ' HB3' ' A' ' 39' ' ' ALA . 4.0 ttt -59.46 -57.2 14.0 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 110.994 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 37' ' ' GLU . . . . . 0.404 ' O ' ' N ' ' A' ' 40' ' ' THR . 1.7 mt-10 -38.89 -68.46 0.16 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.1 . . . . 0.0 110.338 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 33.9 mt-30 -38.92 -54.0 1.68 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.516 1.135 . . . . 0.0 110.348 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . 0.646 ' HB1' HD11 ' A' ' 16' ' ' LEU . . . -42.72 -48.05 5.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.122 . . . . 0.0 109.281 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 40' ' ' THR . . . . . 0.404 ' N ' ' O ' ' A' ' 37' ' ' GLU . 2.6 m -47.46 -65.54 0.55 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 0.0 110.402 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -40.86 -62.3 0.83 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 110.306 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 42' ' ' TYR . . . . . 0.795 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 24.8 t80 -37.79 -47.88 1.05 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 0.0 110.977 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . 0.729 HD12 HD13 ' A' ' 16' ' ' LEU . 25.0 mt -75.87 -54.84 6.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 109.313 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 9.3 mt . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.565 1.166 . . . . 0.0 109.268 -179.958 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' GLN . . . . . 0.401 ' O ' ' C ' ' A' ' 11' ' ' GLN . 41.1 mt-30 . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 110.283 -0.266 . . . . 0.0 110.283 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . 0.401 ' C ' ' O ' ' A' ' 10' ' ' GLN . 0.0 OUTLIER -38.91 -72.05 0.07 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.544 1.152 . . . . 0.0 110.253 -179.972 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . 0.658 ' CB ' HD11 ' A' ' 30' ' ' LEU . 1.2 mp0 -53.29 -53.38 51.7 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 110.322 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.553 HD11 ' HG3' ' A' ' 23' ' ' ARG . 2.8 tp -44.28 -63.68 0.83 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 109.271 -179.957 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 2.0 mm-40 -59.79 -50.31 74.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.54 1.15 . . . . 0.0 110.325 179.952 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 1.1 mm-40 -44.7 -53.87 6.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.142 . . . . 0.0 110.291 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.606 HD13 ' CD1' ' A' ' 43' ' ' LEU . 9.6 mt -66.03 -54.54 24.62 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.147 . . . . 0.0 109.345 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 4.0 mmm -42.84 -28.84 0.27 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.436 1.085 . . . . 0.0 110.969 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -69.41 -51.33 37.49 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.448 1.093 . . . . 0.0 109.241 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -45.24 -35.34 3.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 110.994 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 121.4 63.6 0.23 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.5 1.125 . . . . 0.0 111.011 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . 0.688 ' CG ' HD22 ' A' ' 43' ' ' LEU . 8.8 m-85 -133.23 166.31 22.78 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 0.772 . . . . 0.0 111.019 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 66.4 p -85.48 132.57 34.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 110.385 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . 0.553 ' HG3' HD11 ' A' ' 13' ' ' LEU . 70.2 ttt180 -50.82 -49.77 57.91 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 110.315 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 3.2 tt0 -41.87 -65.6 0.43 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.474 1.109 . . . . 0.0 110.282 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' HIS . . . . . 0.791 ' CE1' ' CE2' ' A' ' 42' ' ' TYR . 2.5 t-80 -59.23 -49.28 78.47 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.546 1.154 . . . . 0.0 109.576 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . 0.438 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -44.06 -56.06 4.27 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 109.289 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . 0.447 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -56.84 -59.47 4.99 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.59 1.181 . . . . 0.0 110.972 -179.977 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . 0.415 ' HG3' ' ND2' ' A' ' 32' ' ' ASN . 12.2 tp10 -50.51 -41.13 53.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 110.268 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.749 ' HB2' ' CD2' ' A' ' 42' ' ' TYR . . . -52.09 -73.01 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.544 1.153 . . . . 0.0 109.275 -179.943 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.658 HD11 ' CB ' ' A' ' 12' ' ' GLN . 5.0 mt -40.87 -56.94 2.09 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.466 1.104 . . . . 0.0 109.278 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.447 HD12 ' O ' ' A' ' 27' ' ' MET . 4.0 mt -49.45 -53.31 23.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.501 1.125 . . . . 0.0 109.283 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 32' ' ' ASN . . . . . 0.415 ' ND2' ' HG3' ' A' ' 28' ' ' GLU . 1.0 OUTLIER -54.67 -46.68 74.07 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.496 1.122 . . . . 0.0 109.286 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 17.6 p -92.32 -158.16 0.57 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.124 . . . . 0.0 110.38 -179.965 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -139.79 -46.31 0.44 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.462 1.101 . . . . 0.0 110.004 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 30.0 p -95.74 171.34 8.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 0.0 110.385 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 2.9 ttt -70.84 -56.7 5.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 110.977 -179.951 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 6.7 mt-10 -41.36 -56.24 2.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 110.286 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 31.7 mt-30 -51.41 -52.28 47.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.439 1.087 . . . . 0.0 110.317 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -45.95 -48.57 16.37 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.458 1.099 . . . . 0.0 109.323 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.2 m -45.01 -55.01 5.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.105 . . . . 0.0 110.395 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 15.8 tt0 -48.85 -58.87 4.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 110.314 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 42' ' ' TYR . . . . . 0.791 ' CE2' ' CE1' ' A' ' 25' ' ' HIS . 46.7 t80 -42.42 -44.04 3.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 0.0 111.025 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . 0.688 HD22 ' CG ' ' A' ' 21' ' ' PHE . 15.5 mt -76.07 -49.84 16.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 30.1 mt . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.535 1.147 . . . . 0.0 109.332 179.953 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' GLN . . . . . 0.404 ' O ' ' C ' ' A' ' 11' ' ' GLN . 66.8 mt-30 . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.301 -0.259 . . . . 0.0 110.301 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . 0.404 ' C ' ' O ' ' A' ' 10' ' ' GLN . 0.0 OUTLIER -38.64 -71.97 0.07 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.474 1.108 . . . . 0.0 110.346 179.96 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . 0.668 ' CB ' HD11 ' A' ' 30' ' ' LEU . 1.3 mp0 -52.28 -51.8 56.48 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 110.312 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.421 ' N ' HD11 ' A' ' 30' ' ' LEU . 3.7 tp -46.75 -67.07 0.31 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.476 1.11 . . . . 0.0 109.282 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -55.24 -48.68 73.59 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.12 . . . . 0.0 110.319 179.963 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 2.5 mm-40 -46.4 -56.39 5.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.141 . . . . 0.0 110.345 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.781 HD13 HD12 ' A' ' 43' ' ' LEU . 15.7 mt -64.73 -54.64 28.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 109.317 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 3.0 mmm -44.21 -30.0 0.72 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 0.0 110.993 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -67.51 -45.15 76.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 109.326 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . 0.429 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.5 OUTLIER -52.2 -30.99 29.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 111.032 -179.991 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 117.92 63.28 0.31 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.488 1.117 . . . . 0.0 111.042 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . 0.587 ' CG ' HD22 ' A' ' 43' ' ' LEU . 8.1 m-85 -131.68 169.46 16.15 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.471 0.748 . . . . 0.0 110.984 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 70.2 p -90.36 129.71 36.54 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.499 1.124 . . . . 0.0 110.409 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . 0.407 ' HG3' HD11 ' A' ' 13' ' ' LEU . 40.4 ttt-85 -48.67 -39.33 24.0 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 110.287 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -48.77 -68.68 0.16 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 110.295 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' HIS . . . . . 0.794 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 1.9 t-80 -58.01 -49.71 75.91 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.481 1.113 . . . . 0.0 109.626 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . 0.412 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -44.22 -55.82 4.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.278 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . 0.593 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -54.8 -66.84 0.33 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 110.965 179.988 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . 0.419 ' HG3' ' ND2' ' A' ' 32' ' ' ASN . 5.6 tp10 -47.16 -43.56 21.16 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.528 1.143 . . . . 0.0 110.269 -179.931 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.767 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -50.21 -72.32 0.05 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.113 . . . . 0.0 109.285 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.668 HD11 ' CB ' ' A' ' 12' ' ' GLN . 2.6 mt -41.51 -56.03 2.67 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 0.0 109.351 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.593 HD12 ' O ' ' A' ' 27' ' ' MET . 1.2 mt -50.49 -48.19 56.95 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.474 1.109 . . . . 0.0 109.293 179.958 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 32' ' ' ASN . . . . . 0.419 ' ND2' ' HG3' ' A' ' 28' ' ' GLU . 1.1 m-80 -60.73 -58.02 10.22 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.32 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 33' ' ' THR . . . . . 0.419 HG23 ' O ' ' A' ' 29' ' ' ALA . 18.3 p -72.2 -167.71 0.34 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 110.371 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 43.5 t -131.19 -45.17 1.02 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.502 1.126 . . . . 0.0 109.966 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 56.5 p -105.21 171.98 7.03 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.525 1.141 . . . . 0.0 110.408 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 3.3 ttt -69.66 -56.68 6.58 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.12 . . . . 0.0 110.969 -179.955 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -38.79 -40.18 0.59 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 110.314 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 49.5 mt-30 -71.26 -53.01 15.77 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.483 1.114 . . . . 0.0 110.288 -179.961 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . 0.462 ' HB1' HD11 ' A' ' 16' ' ' LEU . . . -40.98 -33.93 0.36 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.321 179.964 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.5 m -60.72 -64.46 0.95 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.449 1.093 . . . . 0.0 110.391 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 1.2 tp10 -42.09 -58.89 1.94 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 110.28 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 42' ' ' TYR . . . . . 0.794 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 25.6 t80 -40.49 -48.21 2.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.105 . . . . 0.0 111.048 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . 0.781 HD12 HD13 ' A' ' 16' ' ' LEU . 17.8 mt -75.64 -54.21 7.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.55 1.156 . . . . 0.0 109.323 179.956 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . 0.404 ' C ' ' O ' ' A' ' 43' ' ' LEU . 8.0 mt . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.113 . . . . 0.0 109.314 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 8.4 pt20 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.294 -0.261 . . . . 0.0 110.294 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . 0.419 ' NE2' ' HG3' ' A' ' 15' ' ' GLN . 0.0 OUTLIER -41.17 -72.05 0.07 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 0.0 110.25 -179.998 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . 0.777 ' CB ' HD21 ' A' ' 30' ' ' LEU . 1.0 OUTLIER -51.0 -48.32 61.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.522 1.139 . . . . 0.0 110.311 -179.989 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.441 HD11 ' HG3' ' A' ' 23' ' ' ARG . 4.4 tp -44.34 -68.07 0.23 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.128 . . . . 0.0 109.287 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 3.1 mm-40 -55.37 -52.45 63.5 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.532 1.145 . . . . 0.0 110.292 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . 0.419 ' HG3' ' NE2' ' A' ' 11' ' ' GLN . 2.3 mm-40 -42.66 -53.41 4.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.126 . . . . 0.0 110.29 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.874 HD11 ' HB1' ' A' ' 39' ' ' ALA . 21.6 mt -70.5 -60.35 2.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.138 . . . . 0.0 109.33 179.953 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' MET . . . . . 0.401 ' C ' ' O ' ' A' ' 16' ' ' LEU . 1.6 mmm -37.76 -41.37 0.5 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 0.0 110.996 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -54.84 -52.31 63.15 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.123 . . . . 0.0 109.278 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . 0.432 ' N ' ' O ' ' A' ' 16' ' ' LEU . 60.3 mtp -44.69 -29.07 0.7 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 0.0 111.032 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 116.9 67.37 0.38 Allowed Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.535 1.147 . . . . 0.0 111.019 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . 0.773 ' CG ' HD22 ' A' ' 43' ' ' LEU . 10.4 m-85 -135.92 174.41 10.64 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 0.751 . . . . 0.0 111.002 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 67.1 p -95.23 130.82 41.82 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.564 1.165 . . . . 0.0 110.387 -179.958 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . 0.441 ' HG3' HD11 ' A' ' 13' ' ' LEU . 40.6 ttt180 -50.41 -40.22 49.46 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.534 1.146 . . . . 0.0 110.302 -179.96 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -50.32 -63.39 1.13 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.555 1.159 . . . . 0.0 110.311 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 25' ' ' HIS . . . . . 0.795 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 5.8 t-80 -62.21 -49.68 74.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 109.559 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -45.53 -50.42 12.94 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 109.266 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . 0.626 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -57.76 -60.17 4.09 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 111.019 179.999 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.1 tp10 -53.94 -41.5 67.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.514 1.134 . . . . 0.0 110.338 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.828 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -48.91 -69.12 0.13 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 0.0 109.294 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.777 HD21 ' CB ' ' A' ' 12' ' ' GLN . 2.6 mt -44.94 -63.05 1.0 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.45 1.094 . . . . 0.0 109.305 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.626 HD12 ' O ' ' A' ' 27' ' ' MET . 1.2 mt -40.53 -59.01 1.44 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.116 . . . . 0.0 109.319 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.5 m-80 -54.42 -56.78 15.23 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 109.328 179.937 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 33' ' ' THR . . . . . 0.408 ' CG2' ' HB3' ' A' ' 38' ' ' GLN . 34.1 p -68.94 -166.25 0.08 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 0.0 110.389 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 1.2 t -137.9 -46.28 0.53 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 0.0 110.003 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 35.6 p -100.85 178.22 4.75 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.461 1.101 . . . . 0.0 110.366 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 36' ' ' MET . . . . . 0.477 ' O ' ' HB3' ' A' ' 39' ' ' ALA . 2.8 ttt -69.55 -55.41 10.22 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 0.0 111.0 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 3.4 mm-40 -42.7 -58.81 2.17 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 110.299 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 38' ' ' GLN . . . . . 0.408 ' HB3' ' CG2' ' A' ' 33' ' ' THR . 65.0 mt-30 -43.33 -54.36 4.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 110.361 179.941 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . 0.874 ' HB1' HD11 ' A' ' 16' ' ' LEU . . . -40.76 -55.36 2.44 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.462 1.101 . . . . 0.0 109.279 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.5 m -46.54 -58.41 3.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.452 1.095 . . . . 0.0 110.394 -179.959 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 1.5 tp10 -46.68 -60.52 2.34 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.116 . . . . 0.0 110.324 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 42' ' ' TYR . . . . . 0.828 ' CD1' ' HB2' ' A' ' 29' ' ' ALA . 49.0 t80 -41.75 -54.24 3.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 111.019 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . 0.773 HD22 ' CG ' ' A' ' 21' ' ' PHE . 7.6 mt -64.86 -41.05 96.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 109.368 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 6.5 mt . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 109.305 179.946 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 9.1 pt20 . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 110.283 -0.265 . . . . 0.0 110.283 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . 0.419 ' NE2' ' HG3' ' A' ' 15' ' ' GLN . 0.0 OUTLIER -38.92 -72.12 0.07 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.113 . . . . 0.0 110.265 -179.993 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . 0.829 ' HB2' HD11 ' A' ' 30' ' ' LEU . 1.2 mp0 -48.44 -42.21 31.72 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.537 1.148 . . . . 0.0 110.292 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.527 HD11 ' HG3' ' A' ' 23' ' ' ARG . 0.4 OUTLIER -58.92 -68.78 0.23 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 1.112 . . . . 0.0 109.303 -179.994 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 1.8 tm0? -51.89 -47.36 64.59 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.493 1.12 . . . . 0.0 110.254 -179.962 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . 0.419 ' HG3' ' NE2' ' A' ' 11' ' ' GLN . 68.2 mm-40 -47.12 -52.17 16.07 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.128 . . . . 0.0 110.254 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.946 HD13 ' CD1' ' A' ' 43' ' ' LEU . 25.8 mt -70.65 -57.36 4.79 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.535 1.147 . . . . 0.0 109.313 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 2.1 mmm -39.27 -35.13 0.23 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 110.968 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 8.4 t0 -63.28 -51.86 64.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 109.281 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . 0.44 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.3 OUTLIER -47.09 -32.4 4.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 0.0 111.009 -179.992 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 119.55 67.46 0.3 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.465 1.103 . . . . 0.0 110.991 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . 0.769 ' CG ' HD22 ' A' ' 43' ' ' LEU . 8.0 m-85 -136.56 163.69 29.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 0.762 . . . . 0.0 110.989 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 10.3 p -86.12 133.91 33.84 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 110.398 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . 0.527 ' HG3' HD11 ' A' ' 13' ' ' LEU . 57.8 ttt85 -47.59 -53.27 15.11 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 110.325 179.954 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -38.89 -67.55 0.21 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 110.306 -179.968 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 25' ' ' HIS . . . . . 0.796 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 2.2 t-80 -55.01 -51.42 66.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 109.61 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -43.44 -49.23 7.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 0.0 109.271 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . 0.424 ' HE2' ' O ' ' A' ' 27' ' ' MET . 0.0 OUTLIER -61.01 -59.78 4.83 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.506 1.129 . . . . 0.0 111.018 179.974 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.5 tp10 -53.15 -35.67 60.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 110.322 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.521 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -57.86 -69.3 0.18 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.529 1.143 . . . . 0.0 109.26 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.829 HD11 ' HB2' ' A' ' 12' ' ' GLN . 9.7 mt -43.62 -59.87 2.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.312 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 5.8 mt -43.25 -63.53 0.8 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 0.0 109.327 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.6 m-80 -52.3 -55.19 23.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.301 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 33' ' ' THR . . . . . 0.446 ' HB ' ' CB ' ' A' ' 38' ' ' GLN . 63.1 p -78.91 -156.21 0.1 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 110.359 -179.958 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -143.93 -46.76 0.27 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 110.02 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 50.1 p -118.29 177.5 4.78 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 0.0 110.388 -179.974 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 36' ' ' MET . . . . . 0.403 ' O ' ' C ' ' A' ' 37' ' ' GLU . 0.4 OUTLIER -62.16 -54.26 43.59 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 110.999 -179.96 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 37' ' ' GLU . . . . . 0.403 ' C ' ' O ' ' A' ' 36' ' ' MET . 0.0 OUTLIER -38.7 -40.62 0.62 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 1.135 . . . . 0.0 110.334 179.959 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 38' ' ' GLN . . . . . 0.446 ' CB ' ' HB ' ' A' ' 33' ' ' THR . 51.7 mt-30 -82.95 -49.05 10.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.461 1.1 . . . . 0.0 110.323 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . 0.571 ' HB1' HD11 ' A' ' 16' ' ' LEU . . . -48.29 -51.26 26.67 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.332 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 40' ' ' THR . . . . . 0.417 HG22 HD11 ' A' ' 44' ' ' LEU . 2.5 m -45.75 -59.71 2.63 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.118 . . . . 0.0 110.38 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 8.1 tt0 -43.71 -63.37 0.86 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.439 1.087 . . . . 0.0 110.339 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 42' ' ' TYR . . . . . 0.796 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 43.1 t80 -39.18 -57.44 1.33 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 110.996 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . 0.946 ' CD1' HD13 ' A' ' 16' ' ' LEU . 5.2 mt -62.92 -42.85 99.93 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.45 1.094 . . . . 0.0 109.334 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . 0.417 HD11 HG22 ' A' ' 40' ' ' THR . 30.9 mt . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.5 1.125 . . . . 0.0 109.241 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.024 0 N-CA-C 111.004 -0.838 . . . . 0.0 111.004 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 13.4 t -77.97 138.88 39.08 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.513 0.772 . . . . 0.0 109.983 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -167.17 150.56 6.47 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 0.0 109.982 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 177.67 -147.29 8.07 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.519 1.137 . . . . 0.0 110.996 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 39.8 t -119.48 135.92 54.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.45 0.735 . . . . 0.0 109.961 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -128.73 125.49 38.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 110.022 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 64.08 -156.45 44.49 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.51 1.131 . . . . 0.0 111.044 -179.947 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.67 HG22 ' H ' ' A' ' 9' ' ' ASN . 1.3 p -57.52 -163.28 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.552 0.795 . . . . 0.0 109.286 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . 0.67 ' H ' HG22 ' A' ' 8' ' ' VAL . 0.6 OUTLIER -141.54 127.68 19.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 109.294 -179.958 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 65.6 mt-30 -60.18 -43.59 95.73 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.55 1.156 . . . . 0.0 110.259 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -38.95 -71.97 0.07 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.543 1.152 . . . . 0.0 110.312 -179.947 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . 0.51 ' CB ' HD21 ' A' ' 30' ' ' LEU . 1.2 mp0 -52.88 -51.07 62.44 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 110.319 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.478 HD11 ' HG3' ' A' ' 23' ' ' ARG . 2.7 tp -47.07 -67.75 0.25 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.125 . . . . 0.0 109.297 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -53.73 -47.74 70.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 1.115 . . . . 0.0 110.27 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 1.6 mm-40 -45.43 -55.92 5.58 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.46 1.1 . . . . 0.0 110.281 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.855 HD13 HD12 ' A' ' 43' ' ' LEU . 16.7 mt -67.91 -57.08 6.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 109.329 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . 0.424 ' CE ' ' HB2' ' A' ' 23' ' ' ARG . 1.9 mmm -42.38 -31.71 0.44 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 111.0 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -66.8 -47.34 72.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 109.296 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . 0.44 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.6 OUTLIER -48.54 -26.41 2.18 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 110.981 -179.982 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 114.51 67.52 0.45 Allowed Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.515 1.134 . . . . 0.0 110.999 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . 0.72 ' CG ' HD22 ' A' ' 43' ' ' LEU . 9.2 m-85 -134.57 -174.14 3.49 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.554 0.796 . . . . 0.0 110.952 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 17.4 p -108.63 130.87 55.32 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.472 1.108 . . . . 0.0 110.424 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.478 ' HG3' HD11 ' A' ' 13' ' ' LEU . 40.6 ttt180 -49.46 -36.72 23.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 110.353 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -51.79 -64.86 0.68 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.499 1.124 . . . . 0.0 110.305 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' HIS . . . . . 0.785 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 1.8 t-80 -63.39 -46.71 85.2 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.439 1.087 . . . . 0.0 109.615 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . 0.491 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -44.56 -60.29 2.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.115 . . . . 0.0 109.321 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . 0.524 ' C ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -51.29 -63.63 1.07 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.124 . . . . 0.0 110.973 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 2.8 tp10 -48.43 -45.2 36.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 110.264 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.793 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -47.54 -67.39 0.28 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 109.285 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.51 HD21 ' CB ' ' A' ' 12' ' ' GLN . 3.3 mt -48.86 -60.44 2.75 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.489 1.118 . . . . 0.0 109.3 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.524 HD12 ' C ' ' A' ' 27' ' ' MET . 1.9 mt -42.75 -56.46 3.18 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.455 1.097 . . . . 0.0 109.281 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.3 m-80 -57.54 -56.07 26.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.221 -179.936 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . 0.412 HG23 ' O ' ' A' ' 29' ' ' ALA . 74.3 p -70.89 -160.21 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 0.0 110.391 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 3.1 m -143.33 -48.66 0.31 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.521 1.138 . . . . 0.0 110.045 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 69.5 p -97.57 170.87 8.73 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.506 1.129 . . . . 0.0 110.449 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' MET . . . . . 0.555 ' O ' ' HB3' ' A' ' 39' ' ' ALA . 2.8 ttt -63.65 -57.19 10.82 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.444 1.09 . . . . 0.0 110.981 -179.958 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -42.22 -62.12 1.02 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.443 1.089 . . . . 0.0 110.306 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 68.8 mt-30 -41.13 -48.68 3.43 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.482 1.114 . . . . 0.0 110.316 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . 0.679 ' HB1' HD11 ' A' ' 16' ' ' LEU . . . -48.51 -56.83 7.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.476 1.11 . . . . 0.0 109.287 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.4 m -42.27 -57.91 2.37 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 0.0 110.417 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 6.8 tt0 -47.56 -61.92 1.69 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 0.0 110.289 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' TYR . . . . . 0.793 ' CD1' ' HB2' ' A' ' 29' ' ' ALA . 40.5 t80 -40.48 -46.81 2.53 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.512 1.133 . . . . 0.0 111.034 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . 0.855 HD12 HD13 ' A' ' 16' ' ' LEU . 11.0 mt -72.81 -43.19 63.03 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.247 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 41.0 mt -59.58 -25.82 64.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.463 1.102 . . . . 0.0 109.268 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' THR . . . . . . . . . . . . . 5.2 p -89.38 -5.19 57.67 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 110.425 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' HIS . . . . . 0.657 ' CB ' ' CE1' ' A' ' 25' ' ' HIS . 4.0 t-80 -141.87 78.82 17.2 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 109.608 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.36 1.142 0 O-C-N 124.515 1.797 . . . . 0.0 111.02 -179.992 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.009 0 N-CA-C 110.976 -0.85 . . . . 0.0 110.976 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 87.3 p -67.85 143.98 55.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 0.767 . . . . 0.0 110.009 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 2.8 m -76.16 104.31 6.62 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.457 1.098 . . . . 0.0 109.989 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -125.89 82.76 0.35 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.538 1.149 . . . . 0.0 111.037 179.95 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -40.42 -58.4 1.56 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 0.751 . . . . 0.0 110.016 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 8.5 t -126.99 102.19 6.88 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.568 1.168 . . . . 0.0 110.047 179.93 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 169.34 83.51 0.05 OUTLIER Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.524 1.14 . . . . 0.0 110.967 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.696 HG22 ' H ' ' A' ' 9' ' ' ASN . 1.4 p -56.83 -166.66 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.52 0.776 . . . . 0.0 109.306 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . 0.696 ' H ' HG22 ' A' ' 8' ' ' VAL . 4.9 m-20 -139.3 143.49 37.89 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.555 1.159 . . . . 0.0 109.34 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 76.6 mt-30 -80.44 -49.18 11.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.542 1.151 . . . . 0.0 110.317 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . 0.413 ' NE2' ' HG3' ' A' ' 15' ' ' GLN . 0.0 OUTLIER -38.97 -71.49 0.08 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.125 . . . . 0.0 110.303 -179.961 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . 0.834 ' HB2' HD11 ' A' ' 30' ' ' LEU . 0.9 OUTLIER -50.94 -50.76 57.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.473 1.108 . . . . 0.0 110.296 179.977 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.415 HD11 ' HG3' ' A' ' 23' ' ' ARG . 3.3 tp -47.41 -67.83 0.24 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.52 1.137 . . . . 0.0 109.299 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -52.81 -48.12 67.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.105 . . . . 0.0 110.297 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . 0.413 ' HG3' ' NE2' ' A' ' 11' ' ' GLN . 2.3 mm-40 -47.33 -57.87 4.77 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.512 1.132 . . . . 0.0 110.233 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.888 HD13 ' CD1' ' A' ' 43' ' ' LEU . 24.0 mt -64.99 -55.28 19.96 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.57 1.169 . . . . 0.0 109.344 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 1.9 mmm -42.11 -33.62 0.61 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.547 1.154 . . . . 0.0 111.05 179.935 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -63.76 -47.01 82.73 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.546 1.154 . . . . 0.0 109.315 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . 0.44 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.9 OUTLIER -50.07 -29.43 8.87 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 110.945 -179.971 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 116.06 67.36 0.41 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.565 1.165 . . . . 0.0 111.01 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . 0.785 ' CG ' HD22 ' A' ' 43' ' ' LEU . 11.1 m-85 -134.7 177.44 7.78 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.475 0.75 . . . . 0.0 111.004 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 13.3 p -97.92 131.26 44.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 110.41 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.415 ' HG3' HD11 ' A' ' 13' ' ' LEU . 17.0 ttt180 -49.09 -38.22 23.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 0.0 110.295 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 10.5 mt-10 -53.23 -62.67 1.51 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 0.0 110.281 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' HIS . . . . . 0.767 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 3.2 t-80 -59.04 -55.91 29.03 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.516 1.135 . . . . 0.0 109.574 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -42.11 -49.56 4.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 0.0 109.272 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . 0.734 ' O ' HD12 ' A' ' 31' ' ' LEU . 6.8 mmm -57.42 -62.83 1.5 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 111.049 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.6 tp10 -53.16 -40.88 64.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.107 . . . . 0.0 110.281 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.83 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -52.3 -70.26 0.09 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 109.285 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.834 HD11 ' HB2' ' A' ' 12' ' ' GLN . 4.1 mt -41.52 -65.34 0.45 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 109.271 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.734 HD12 ' O ' ' A' ' 27' ' ' MET . 1.5 mt -42.45 -57.22 2.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 109.295 -179.948 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.1 m-80 -51.06 -58.1 6.95 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.483 1.115 . . . . 0.0 109.283 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . 0.524 HG23 ' O ' ' A' ' 29' ' ' ALA . 23.8 p -73.85 -167.02 0.43 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.483 1.114 . . . . 0.0 110.399 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -134.66 -45.88 0.74 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 110.018 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 41.0 p -99.67 169.79 9.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 110.438 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 36' ' ' MET . . . . . 0.457 ' O ' ' HB3' ' A' ' 39' ' ' ALA . 2.6 ttt -64.53 -60.11 3.53 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 111.021 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -38.91 -54.94 1.6 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.549 1.156 . . . . 0.0 110.329 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 74.4 mt-30 -49.82 -52.44 32.33 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.538 1.149 . . . . 0.0 110.298 179.946 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . 0.689 ' HB1' HD11 ' A' ' 16' ' ' LEU . . . -42.11 -49.34 4.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.42 1.075 . . . . 0.0 109.296 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 40' ' ' THR . . . . . 0.41 HG22 HD11 ' A' ' 44' ' ' LEU . 2.7 m -49.22 -63.63 1.04 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.133 . . . . 0.0 110.375 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . 0.669 ' O ' HG23 ' A' ' 45' ' ' THR . 1.1 tt0 -38.86 -62.89 0.57 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 0.0 110.289 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 42' ' ' TYR . . . . . 0.83 ' CD1' ' HB2' ' A' ' 29' ' ' ALA . 45.1 t80 -38.3 -58.84 0.95 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.531 1.145 . . . . 0.0 110.957 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . 0.888 ' CD1' HD13 ' A' ' 16' ' ' LEU . 4.2 mt -62.26 -45.95 90.98 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.456 1.098 . . . . 0.0 109.266 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 0.41 HD11 HG22 ' A' ' 40' ' ' THR . 87.7 mt -50.53 -56.01 13.58 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.128 . . . . 0.0 109.335 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 45' ' ' THR . . . . . 0.669 HG23 ' O ' ' A' ' 41' ' ' GLU . 33.3 p -60.34 -45.26 94.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 110.402 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 46' ' ' HIS . . . . . 0.43 ' HB2' ' CE1' ' A' ' 25' ' ' HIS . 7.6 m80 -121.88 90.13 48.39 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.557 1.16 . . . . 0.0 109.582 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 47' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.36 1.163 0 O-C-N 124.47 1.773 . . . . 0.0 110.974 -179.983 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.008 0 N-CA-C 111.029 -0.828 . . . . 0.0 111.029 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 4.9 t 63.03 88.51 0.1 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.521 0.777 . . . . 0.0 110.026 179.955 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 93.9 p -162.04 146.94 12.79 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 109.968 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -145.7 -117.81 1.11 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.481 1.113 . . . . 0.0 110.994 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 6.8 m -76.39 149.05 36.98 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 0.768 . . . . 0.0 110.026 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -90.68 90.44 7.96 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.502 1.126 . . . . 0.0 109.991 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -170.68 160.93 33.72 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.504 1.128 . . . . 0.0 110.969 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.665 HG22 ' H ' ' A' ' 9' ' ' ASN . 1.4 p -132.25 -166.71 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.533 0.784 . . . . 0.0 109.292 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . 0.665 ' H ' HG22 ' A' ' 8' ' ' VAL . 3.5 t-20 -129.67 114.78 16.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 109.25 -179.937 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . 0.402 ' O ' ' C ' ' A' ' 11' ' ' GLN . 59.7 mt-30 -55.59 -44.27 76.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 110.274 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . 0.402 ' C ' ' O ' ' A' ' 10' ' ' GLN . 0.0 OUTLIER -38.86 -72.04 0.07 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.123 . . . . 0.0 110.291 -179.983 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . 0.646 ' CB ' HD11 ' A' ' 30' ' ' LEU . 1.3 mp0 -53.1 -53.1 55.37 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.549 1.155 . . . . 0.0 110.296 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.721 HD21 ' NH1' ' A' ' 23' ' ' ARG . 2.1 tp -45.12 -66.57 0.38 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 109.355 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -55.63 -51.44 67.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 110.295 179.943 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -43.78 -58.07 2.91 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.537 1.148 . . . . 0.0 110.29 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.875 HD13 ' CD1' ' A' ' 43' ' ' LEU . 28.0 mt -62.08 -54.31 43.11 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.141 . . . . 0.0 109.308 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 2.6 mmm -43.55 -30.61 0.61 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 0.0 110.973 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 10.8 t0 -67.36 -52.05 44.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 109.313 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER -44.68 -35.86 2.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.112 . . . . 0.0 111.011 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 121.3 65.16 0.24 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.455 1.097 . . . . 0.0 110.993 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . 0.721 ' CG ' HD22 ' A' ' 43' ' ' LEU . 8.3 m-85 -132.71 172.37 12.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 0.759 . . . . 0.0 111.001 179.95 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 35.2 p -90.88 130.27 36.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 110.404 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.721 ' NH1' HD21 ' A' ' 13' ' ' LEU . 60.9 ttt85 -47.62 -52.15 18.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.453 1.096 . . . . 0.0 110.284 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -40.64 -63.13 0.68 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.485 1.115 . . . . 0.0 110.294 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' HIS . . . . . 0.793 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 2.1 t-80 -60.79 -43.44 98.1 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 109.598 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -51.68 -50.79 59.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 0.0 109.308 -179.971 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . 0.602 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -60.79 -57.1 14.1 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.541 1.151 . . . . 0.0 110.964 179.99 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 0.401 ' HG3' ' ND2' ' A' ' 32' ' ' ASN . 9.1 tp10 -54.74 -42.01 71.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 110.311 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.517 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -48.29 -70.37 0.09 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.114 . . . . 0.0 109.28 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.646 HD11 ' CB ' ' A' ' 12' ' ' GLN . 2.2 mt -47.84 -61.32 2.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.464 1.102 . . . . 0.0 109.296 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.602 HD12 ' O ' ' A' ' 27' ' ' MET . 3.2 mt -40.79 -60.73 1.09 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.576 1.173 . . . . 0.0 109.315 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' ASN . . . . . 0.401 ' ND2' ' HG3' ' A' ' 28' ' ' GLU . 1.3 m-80 -54.49 -53.79 49.68 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 109.343 179.957 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 68.9 p -75.12 -160.37 0.11 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 110.382 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 1.9 t -144.45 -46.38 0.25 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.507 1.13 . . . . 0.0 109.981 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 74.5 p -99.18 174.16 6.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 110.38 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 2.5 ttt -69.86 -57.08 5.49 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.512 1.132 . . . . 0.0 110.979 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -40.18 -48.55 2.56 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.475 1.109 . . . . 0.0 110.268 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 62.6 mt-30 -58.18 -51.3 70.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.535 1.147 . . . . 0.0 110.306 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . 0.748 ' HB1' HD11 ' A' ' 16' ' ' LEU . . . -42.58 -48.2 5.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.515 1.134 . . . . 0.0 109.29 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.7 m -52.15 -64.22 0.89 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 110.381 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 3.0 tt0 -39.82 -62.6 0.69 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.45 1.094 . . . . 0.0 110.25 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 42' ' ' TYR . . . . . 0.793 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 34.5 t80 -37.86 -52.67 1.32 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.099 . . . . 0.0 111.007 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . 0.875 ' CD1' HD13 ' A' ' 16' ' ' LEU . 6.4 mt -71.2 -58.16 3.81 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.119 . . . . 0.0 109.327 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 10.1 mt -40.47 -48.78 2.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.132 . . . . 0.0 109.285 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 45' ' ' THR . . . . . . . . . . . . . 30.1 p -64.99 -54.51 29.31 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 110.377 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 46' ' ' HIS . . . . . 0.57 ' HB3' ' CE1' ' A' ' 25' ' ' HIS . 1.7 t-80 -115.02 90.82 24.54 Favored Pre-proline 0 C--N 1.326 -0.452 0 O-C-N 124.506 1.129 . . . . 0.0 109.62 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 47' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo . . . . . 0 C--N 1.36 1.143 0 O-C-N 124.527 1.803 . . . . 0.0 110.996 -180.0 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.007 0 N-CA-C 110.999 -0.84 . . . . 0.0 110.999 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 84.2 p -158.2 103.1 1.8 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.527 0.781 . . . . 0.0 110.007 -179.963 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 76.6 p -56.76 154.03 9.77 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.454 1.096 . . . . 0.0 110.003 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 161.37 -71.79 0.22 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.508 1.13 . . . . 0.0 110.981 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 3.9 t -141.18 132.05 25.94 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.513 0.772 . . . . 0.0 110.029 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 48.6 m -98.92 -57.82 2.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 0.0 109.996 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 92.99 110.93 2.0 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.537 1.148 . . . . 0.0 111.012 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.686 HG22 ' H ' ' A' ' 9' ' ' ASN . 1.4 p -60.61 -166.42 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.496 0.762 . . . . 0.0 109.318 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . 0.686 ' H ' HG22 ' A' ' 8' ' ' VAL . 0.7 OUTLIER -135.9 143.28 44.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 109.306 179.95 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 39.3 mt-30 -80.43 -47.7 13.98 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.483 1.114 . . . . 0.0 110.377 179.948 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . 0.404 ' NE2' ' HE3' ' A' ' 36' ' ' MET . 0.0 OUTLIER -38.9 -71.86 0.07 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 110.321 179.942 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . 0.588 ' CB ' HD11 ' A' ' 30' ' ' LEU . 1.1 mp0 -53.97 -51.76 62.85 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 110.318 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.546 HD11 ' HG3' ' A' ' 23' ' ' ARG . 3.0 tp -45.49 -65.4 0.54 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 0.0 109.312 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -55.81 -52.37 64.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 110.308 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 1.9 mm-40 -40.76 -57.58 1.88 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 110.31 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.577 HD13 HD12 ' A' ' 43' ' ' LEU . 17.8 mt -62.69 -55.72 24.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.313 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 2.8 mmm -40.76 -32.95 0.25 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.463 1.102 . . . . 0.0 110.978 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -64.7 -50.67 66.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 109.267 -179.944 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . 0.425 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.4 OUTLIER -46.74 -29.19 1.79 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.538 1.149 . . . . 0.0 110.964 -179.951 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 115.37 69.61 0.46 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.508 1.13 . . . . 0.0 110.978 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . 0.65 ' CD2' HD13 ' A' ' 43' ' ' LEU . 6.5 m-85 -140.04 169.68 17.26 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.518 0.775 . . . . 0.0 110.992 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 71.0 p -93.54 130.03 39.55 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.509 1.131 . . . . 0.0 110.404 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.546 ' HG3' HD11 ' A' ' 13' ' ' LEU . 35.2 ttt-85 -50.48 -36.51 34.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 110.292 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 13.5 mt-10 -45.88 -64.29 0.78 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 0.0 110.269 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' HIS . . . . . 0.801 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 1.9 t-80 -66.28 -51.18 60.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.449 1.093 . . . . 0.0 109.597 -179.947 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . 0.427 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -40.92 -50.39 3.25 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 109.331 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . 0.678 ' O ' HD12 ' A' ' 31' ' ' LEU . 6.5 mmm -56.74 -66.44 0.44 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.509 1.131 . . . . 0.0 111.026 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 0.404 ' HG3' ' ND2' ' A' ' 32' ' ' ASN . 9.8 tp10 -50.65 -39.26 50.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 0.0 110.262 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.744 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -50.79 -70.97 0.07 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 109.297 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.588 HD11 ' CB ' ' A' ' 12' ' ' GLN . 3.5 mt -44.12 -62.39 1.16 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.489 1.118 . . . . 0.0 109.297 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.678 HD12 ' O ' ' A' ' 27' ' ' MET . 1.3 mt -40.44 -56.71 1.97 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.303 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' ASN . . . . . 0.404 ' ND2' ' HG3' ' A' ' 28' ' ' GLU . 1.5 m-80 -55.86 -56.37 21.41 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.529 1.143 . . . . 0.0 109.344 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 61.1 p -70.8 -163.33 0.08 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.479 1.112 . . . . 0.0 110.419 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 3.2 t -141.17 -48.66 0.41 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.512 1.133 . . . . 0.0 110.029 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 38.2 p -91.93 -176.36 4.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.107 . . . . 0.0 110.427 179.94 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 36' ' ' MET . . . . . 0.449 ' O ' ' HB3' ' A' ' 39' ' ' ALA . 4.0 ttt -79.43 -54.53 5.83 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 111.042 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 2.1 mm-40 -46.38 -59.79 2.73 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.462 1.101 . . . . 0.0 110.276 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 10.8 mt-30 -39.94 -54.96 2.11 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.123 . . . . 0.0 110.306 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . 0.526 ' HB1' HD11 ' A' ' 16' ' ' LEU . . . -41.97 -53.82 3.72 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 109.324 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.2 m -41.44 -57.91 2.05 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.466 1.104 . . . . 0.0 110.419 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . 0.887 ' O ' HG23 ' A' ' 45' ' ' THR . 2.1 tt0 -49.58 -61.49 2.08 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 110.346 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 42' ' ' TYR . . . . . 0.801 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 26.0 t80 -37.87 -40.7 0.47 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 111.052 179.957 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . 0.65 HD13 ' CD2' ' A' ' 21' ' ' PHE . 29.7 mt -79.98 -51.78 8.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.542 1.151 . . . . 0.0 109.271 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 11.3 mt -48.76 -41.89 33.8 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.55 1.157 . . . . 0.0 109.311 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 45' ' ' THR . . . . . 0.887 HG23 ' O ' ' A' ' 41' ' ' GLU . 26.0 p -70.89 -37.48 73.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 110.4 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 46' ' ' HIS . . . . . 0.566 ' HB3' ' CE1' ' A' ' 25' ' ' HIS . 0.2 OUTLIER -120.75 90.47 46.36 Favored Pre-proline 0 C--N 1.325 -0.5 0 O-C-N 124.48 1.112 . . . . 0.0 109.573 -179.977 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 47' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.36 1.165 0 O-C-N 124.536 1.808 . . . . 0.0 110.99 -179.997 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.016 0 N-CA-C 110.998 -0.841 . . . . 0.0 110.998 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 12.8 p -150.62 79.47 1.33 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.497 0.763 . . . . 0.0 109.997 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 34.1 m -87.51 82.85 7.37 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.455 1.097 . . . . 0.0 109.957 -179.972 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -165.75 -116.86 0.38 Allowed Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.483 1.115 . . . . 0.0 111.007 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 52.3 m -162.76 131.11 3.93 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.545 0.791 . . . . 0.0 110.008 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -153.83 86.32 1.19 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.491 1.119 . . . . 0.0 110.04 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -112.33 -94.79 2.19 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.49 1.119 . . . . 0.0 111.03 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.705 HG22 ' H ' ' A' ' 9' ' ' ASN . 1.7 p -96.74 -168.93 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.549 0.794 . . . . 0.0 109.286 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . 0.705 ' H ' HG22 ' A' ' 8' ' ' VAL . 0.9 OUTLIER -128.0 126.07 40.64 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.101 . . . . 0.0 109.291 -179.991 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 11.4 pt20 -71.08 -38.01 72.44 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.455 1.097 . . . . 0.0 110.344 179.977 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . 0.415 ' NE2' ' HG3' ' A' ' 15' ' ' GLN . 0.0 OUTLIER -38.88 -71.91 0.07 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 0.0 110.291 179.978 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . 0.602 ' HB2' HD21 ' A' ' 30' ' ' LEU . 1.2 mp0 -51.81 -53.78 36.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.145 . . . . 0.0 110.337 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.615 HD11 ' HG3' ' A' ' 23' ' ' ARG . 0.4 OUTLIER -41.93 -65.66 0.43 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 179.949 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -56.79 -49.53 75.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 110.335 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . 0.415 ' HG3' ' NE2' ' A' ' 11' ' ' GLN . 2.2 mm-40 -47.82 -49.52 28.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.105 . . . . 0.0 110.279 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.957 HD13 ' CD1' ' A' ' 43' ' ' LEU . 28.9 mt -72.46 -54.67 8.63 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.5 1.125 . . . . 0.0 109.351 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 2.8 mmm -44.97 -30.87 1.1 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 110.986 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 6.7 t70 -64.98 -48.98 72.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.447 1.092 . . . . 0.0 109.332 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -49.42 -29.03 5.83 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.541 1.15 . . . . 0.0 111.004 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 120.06 73.08 0.36 Allowed Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.537 1.148 . . . . 0.0 110.95 179.949 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . 0.763 ' CG ' HD22 ' A' ' 43' ' ' LEU . 13.5 m-85 -139.48 -171.91 3.24 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.568 0.805 . . . . 0.0 110.948 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 67.6 p -118.33 133.19 56.09 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.444 1.09 . . . . 0.0 110.399 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.615 ' HG3' HD11 ' A' ' 13' ' ' LEU . 50.6 ttt180 -45.85 -46.06 15.43 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.557 1.16 . . . . 0.0 110.297 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -43.51 -61.83 1.26 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.108 . . . . 0.0 110.34 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' HIS . . . . . 0.778 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 3.3 t-80 -64.53 -55.76 18.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 109.542 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -40.39 -53.39 2.61 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.476 1.11 . . . . 0.0 109.302 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . 0.592 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.4 OUTLIER -55.41 -60.81 2.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.433 1.083 . . . . 0.0 110.999 -179.983 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 6.4 tp10 -52.76 -43.51 65.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.117 . . . . 0.0 110.286 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.858 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -49.53 -69.62 0.11 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.493 1.121 . . . . 0.0 109.332 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.602 HD21 ' HB2' ' A' ' 12' ' ' GLN . 2.1 mt -44.38 -59.31 2.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 0.0 109.261 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.592 HD12 ' O ' ' A' ' 27' ' ' MET . 1.7 mt -46.84 -59.35 3.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 109.301 -179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.5 m-80 -52.32 -58.08 7.79 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.504 1.128 . . . . 0.0 109.312 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . 0.608 HG23 ' O ' ' A' ' 29' ' ' ALA . 27.4 p -70.96 -147.97 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 110.385 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 1.3 t -157.56 -44.75 0.07 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.532 1.145 . . . . 0.0 110.01 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 22.5 p -102.16 172.22 7.03 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.106 . . . . 0.0 110.397 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 36' ' ' MET . . . . . 0.414 ' O ' ' HB3' ' A' ' 39' ' ' ALA . 4.8 ttt -66.07 -58.33 5.72 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.538 1.149 . . . . 0.0 111.01 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -40.32 -54.51 2.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 0.0 110.264 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 74.0 mt-30 -53.54 -50.68 64.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.541 1.15 . . . . 0.0 110.29 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . 0.65 ' HB1' HD11 ' A' ' 16' ' ' LEU . . . -45.7 -50.55 13.54 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.531 1.144 . . . . 0.0 109.287 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.4 m -50.25 -58.03 6.52 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.1 . . . . 0.0 110.439 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 3.3 tt0 -46.53 -61.6 1.74 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.542 1.151 . . . . 0.0 110.262 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 42' ' ' TYR . . . . . 0.858 ' CD1' ' HB2' ' A' ' 29' ' ' ALA . 53.0 t80 -39.59 -58.03 1.37 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 111.029 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . 0.957 ' CD1' HD13 ' A' ' 16' ' ' LEU . 3.5 mt -62.08 -55.52 28.21 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.481 1.113 . . . . 0.0 109.305 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 0.413 HD23 ' HA ' ' A' ' 44' ' ' LEU . 12.3 mt -43.83 -54.55 5.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 109.3 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 45' ' ' THR . . . . . . . . . . . . . 24.6 p -62.12 -49.89 74.09 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.536 1.147 . . . . 0.0 110.409 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 46' ' ' HIS . . . . . 0.516 ' O ' ' CE1' ' A' ' 25' ' ' HIS . 10.0 m80 -116.55 89.87 28.97 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.456 1.097 . . . . 0.0 109.61 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 47' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.359 1.128 0 O-C-N 124.489 1.783 . . . . 0.0 110.969 -179.96 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.041 0 N-CA-C 110.981 -0.848 . . . . 0.0 110.981 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 65.84 78.25 0.27 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.496 0.762 . . . . 0.0 109.974 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 84.1 p -160.38 78.25 0.64 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.532 1.145 . . . . 0.0 110.011 179.959 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -131.59 129.95 5.83 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.462 1.101 . . . . 0.0 110.986 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . 0.442 ' O ' ' N ' ' A' ' 7' ' ' GLY . 5.0 p -178.85 146.11 0.31 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 0.777 . . . . 0.0 109.985 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 66.3 m 65.11 -75.78 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 110.014 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.442 ' N ' ' O ' ' A' ' 5' ' ' SER . . . 117.97 -104.08 1.11 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.488 1.118 . . . . 0.0 111.038 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.728 HG22 ' H ' ' A' ' 9' ' ' ASN . 1.8 p -92.39 -169.73 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.528 0.781 . . . . 0.0 109.305 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . 0.728 ' H ' HG22 ' A' ' 8' ' ' VAL . 1.4 m-80 -137.45 107.54 6.37 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.468 1.105 . . . . 0.0 109.281 -179.965 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 20.4 mt-30 -43.37 -43.47 5.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.54 1.15 . . . . 0.0 110.295 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -39.93 -72.1 0.07 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.449 1.093 . . . . 0.0 110.241 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . 0.42 ' CB ' HD21 ' A' ' 30' ' ' LEU . 0.8 OUTLIER -50.96 -50.35 58.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 110.267 -179.944 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.405 HD11 ' HG3' ' A' ' 23' ' ' ARG . 1.9 tp -45.17 -55.78 5.42 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.51 1.131 . . . . 0.0 109.283 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -60.96 -47.59 85.75 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.543 1.152 . . . . 0.0 110.316 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 2.4 mm-40 -47.02 -52.3 15.17 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.47 1.106 . . . . 0.0 110.249 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.831 HD13 ' CD1' ' A' ' 43' ' ' LEU . 16.8 mt -70.85 -59.68 2.67 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.495 1.122 . . . . 0.0 109.34 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 3.2 mmm -40.19 -34.11 0.29 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 111.001 179.953 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -65.81 -49.84 66.82 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.532 1.145 . . . . 0.0 109.29 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . 0.451 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.5 OUTLIER -46.14 -28.22 1.17 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.529 1.143 . . . . 0.0 110.954 -179.965 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 113.96 65.26 0.44 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.473 1.108 . . . . 0.0 110.988 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . 0.709 ' CG ' HD22 ' A' ' 43' ' ' LEU . 7.0 m-85 -132.66 175.12 9.6 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.465 0.744 . . . . 0.0 110.989 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 62.7 p -96.79 129.65 44.18 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 110.452 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.405 ' HG3' HD11 ' A' ' 13' ' ' LEU . 78.3 ttt180 -43.2 -52.3 5.66 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.451 1.094 . . . . 0.0 110.304 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 4.8 tt0 -39.07 -68.78 0.15 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 110.281 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' HIS . . . . . 0.793 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 3.4 t-80 -55.05 -54.01 48.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.099 . . . . 0.0 109.562 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . 0.543 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -41.8 -60.34 1.4 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.512 1.132 . . . . 0.0 109.356 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -52.48 -63.12 1.25 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.493 1.121 . . . . 0.0 111.009 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 0.413 ' HG3' ' ND2' ' A' ' 32' ' ' ASN . 9.7 tp10 -47.64 -43.84 26.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 0.0 110.321 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.543 ' HB3' ' O ' ' A' ' 26' ' ' ALA . . . -46.97 -72.59 0.05 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 109.315 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.564 ' HB3' HG23 ' A' ' 8' ' ' VAL . 1.8 mt -45.21 -57.08 4.2 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.554 1.159 . . . . 0.0 109.283 179.962 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 5.2 mt -46.87 -42.28 17.16 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.472 1.107 . . . . 0.0 109.262 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' ASN . . . . . 0.413 ' ND2' ' HG3' ' A' ' 28' ' ' GLU . 1.0 OUTLIER -69.13 -48.28 62.82 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.529 1.143 . . . . 0.0 109.322 179.975 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 17.9 p -94.25 -144.0 0.24 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 0.0 110.41 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 40.2 m -160.28 -44.25 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.451 1.095 . . . . 0.0 110.038 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 69.8 p -90.86 161.51 15.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 110.395 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 3.3 ttt -63.8 -51.86 62.86 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.484 1.115 . . . . 0.0 110.981 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -49.33 -51.34 34.99 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.535 1.147 . . . . 0.0 110.273 -179.957 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 87.9 mt-30 -58.61 -42.72 88.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.105 . . . . 0.0 110.322 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . 0.408 ' HB1' HD11 ' A' ' 16' ' ' LEU . . . -57.2 -48.31 79.09 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 109.292 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.5 m -50.27 -58.46 5.58 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.458 1.099 . . . . 0.0 110.407 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -42.67 -61.79 1.15 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.484 1.115 . . . . 0.0 110.282 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 42' ' ' TYR . . . . . 0.793 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 46.8 t80 -38.46 -60.27 0.82 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.142 . . . . 0.0 111.018 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . 0.831 ' CD1' HD13 ' A' ' 16' ' ' LEU . 7.0 mt -59.11 -46.33 88.6 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.12 . . . . 0.0 109.353 179.935 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 66.3 mt -52.74 -56.5 15.18 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 0.0 109.296 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 45' ' ' THR . . . . . . . . . . . . . 43.0 p -59.04 -45.65 90.21 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.474 1.109 . . . . 0.0 110.415 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 46' ' ' HIS . . . . . 0.541 ' O ' ' CE1' ' A' ' 25' ' ' HIS . 48.8 m80 -122.78 90.88 49.9 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.135 . . . . 0.0 109.553 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 47' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo . . . . . 0 C--N 1.36 1.135 0 O-C-N 124.531 1.806 . . . . 0.0 110.984 179.965 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.019 0 N-CA-C 110.976 -0.849 . . . . 0.0 110.976 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -168.68 121.59 0.82 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.503 0.767 . . . . 0.0 110.001 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 29.1 t -150.16 93.96 2.07 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.455 1.097 . . . . 0.0 110.03 179.961 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 175.11 161.01 24.01 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.511 1.132 . . . . 0.0 111.013 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 38.1 m 62.81 88.06 0.1 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.521 0.777 . . . . 0.0 110.023 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -154.65 -58.84 0.11 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.44 1.087 . . . . 0.0 109.996 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -69.92 113.7 5.14 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.443 1.089 . . . . 0.0 110.991 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.682 HG22 ' H ' ' A' ' 9' ' ' ASN . 1.4 p -59.33 -166.24 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.493 0.761 . . . . 0.0 109.278 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . 0.682 ' H ' HG22 ' A' ' 8' ' ' VAL . 6.8 m-80 -116.59 99.57 7.24 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.532 1.145 . . . . 0.0 109.279 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 49.9 mt-30 -44.32 -45.0 8.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.101 . . . . 0.0 110.313 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . 0.419 ' HB3' ' NE2' ' A' ' 12' ' ' GLN . 0.0 OUTLIER -39.43 -72.01 0.07 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.123 . . . . 0.0 110.324 179.983 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . 0.748 ' CB ' HD11 ' A' ' 30' ' ' LEU . 1.0 OUTLIER -49.09 -51.76 29.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 110.307 179.97 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.428 HD11 ' HG3' ' A' ' 23' ' ' ARG . 3.7 tp -47.15 -60.3 2.57 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.523 1.139 . . . . 0.0 109.314 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 2.5 mm-40 -60.67 -46.34 90.73 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 110.279 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . 0.418 ' HG3' ' NE2' ' A' ' 11' ' ' GLN . 67.7 mm-40 -51.44 -50.74 59.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 0.0 110.312 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.566 HD13 ' CD1' ' A' ' 43' ' ' LEU . 8.7 mt -69.79 -52.44 25.17 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.266 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 4.1 mmm -45.0 -32.99 1.85 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.559 1.162 . . . . 0.0 110.987 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 1.7 t70 -66.92 -51.68 52.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 109.299 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -44.88 -33.06 1.82 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.547 1.154 . . . . 0.0 110.995 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 119.45 65.04 0.28 Allowed Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.508 1.13 . . . . 0.0 111.047 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . 0.673 ' CG ' HD22 ' A' ' 43' ' ' LEU . 7.9 m-85 -135.95 172.27 13.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.408 0.71 . . . . 0.0 111.03 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 7.4 p -94.97 138.61 32.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.548 1.155 . . . . 0.0 110.412 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.428 ' HG3' HD11 ' A' ' 13' ' ' LEU . 26.0 ttt180 -55.39 -38.93 69.54 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.518 1.136 . . . . 0.0 110.345 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -50.47 -65.37 0.57 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.531 1.145 . . . . 0.0 110.284 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' HIS . . . . . 0.789 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 3.2 t-80 -60.47 -50.3 74.13 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.474 1.109 . . . . 0.0 109.607 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . 0.468 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -44.88 -55.3 5.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 109.242 -179.954 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . 0.734 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -54.56 -60.13 3.77 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.454 1.096 . . . . 0.0 110.973 -179.966 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.0 tp10 -51.89 -40.21 60.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 110.316 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.632 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -52.71 -71.36 0.07 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.548 1.155 . . . . 0.0 109.311 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.748 HD11 ' CB ' ' A' ' 12' ' ' GLN . 2.6 mt -44.22 -61.84 1.36 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 109.296 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.734 HD12 ' O ' ' A' ' 27' ' ' MET . 2.1 mt -43.01 -60.07 1.77 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 109.316 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.3 m-80 -50.48 -58.01 6.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.468 1.105 . . . . 0.0 109.338 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . 0.545 HG23 ' O ' ' A' ' 29' ' ' ALA . 22.5 p -74.55 -141.74 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.471 1.107 . . . . 0.0 110.347 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -160.92 -44.48 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 109.968 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 33.2 p -97.28 175.41 6.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 110.366 -179.955 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 36' ' ' MET . . . . . 0.422 ' HE3' ' HA ' ' A' ' 12' ' ' GLN . 5.0 ttt -75.31 -55.64 5.5 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 111.009 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 -42.21 -53.11 4.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.512 1.133 . . . . 0.0 110.339 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 19.1 mt-30 -56.02 -55.7 29.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.555 1.16 . . . . 0.0 110.258 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -40.86 -47.69 2.98 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.557 1.161 . . . . 0.0 109.338 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.4 m -49.53 -56.73 8.83 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 110.361 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 5.1 tp10 -46.73 -61.61 1.76 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 110.289 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 42' ' ' TYR . . . . . 0.789 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 44.1 t80 -38.18 -55.05 1.34 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.46 1.1 . . . . 0.0 110.988 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . 0.673 HD22 ' CG ' ' A' ' 21' ' ' PHE . 6.4 mt -64.35 -61.04 2.48 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.117 . . . . 0.0 109.284 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 7.8 mt -41.25 -53.81 3.11 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.485 1.116 . . . . 0.0 109.302 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 45' ' ' THR . . . . . . . . . . . . . 24.0 p -58.96 -54.7 44.18 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 110.403 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 46' ' ' HIS . . . . . 0.441 ' O ' ' CE1' ' A' ' 25' ' ' HIS . 9.0 m-70 -116.31 90.49 29.75 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 0.0 109.571 -179.954 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 47' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.36 1.137 0 O-C-N 124.496 1.787 . . . . 0.0 110.993 -179.996 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.945 0 N-CA-C 110.995 -0.842 . . . . 0.0 110.995 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 29.8 m -102.49 162.25 13.07 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.442 0.73 . . . . 0.0 109.999 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 38.9 m 62.22 114.98 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.122 . . . . 0.0 109.989 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 130.9 132.47 3.4 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.552 1.157 . . . . 0.0 110.993 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 28.0 t -134.27 97.52 3.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 0.77 . . . . 0.0 110.021 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 9.6 t -113.74 -52.73 2.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.125 . . . . 0.0 109.977 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 118.18 -77.16 0.29 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.48 1.112 . . . . 0.0 110.956 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.694 HG22 ' H ' ' A' ' 9' ' ' ASN . 1.4 p -132.14 -166.97 0.49 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.508 0.769 . . . . 0.0 109.285 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . 0.694 ' H ' HG22 ' A' ' 8' ' ' VAL . 0.5 OUTLIER -139.2 124.03 18.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.143 . . . . 0.0 109.278 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 66.3 mt-30 -59.3 -43.89 92.57 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.463 1.102 . . . . 0.0 110.324 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . 0.42 ' NE2' ' HG3' ' A' ' 15' ' ' GLN . 0.0 OUTLIER -38.82 -72.02 0.07 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 110.336 179.991 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . 0.651 ' CB ' HD11 ' A' ' 30' ' ' LEU . 1.0 OUTLIER -52.34 -50.75 61.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.12 . . . . 0.0 110.308 179.978 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -46.81 -61.79 1.69 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.543 1.152 . . . . 0.0 109.339 179.949 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -58.94 -47.14 86.13 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 0.0 110.268 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . 0.42 ' HG3' ' NE2' ' A' ' 11' ' ' GLN . 65.9 mm-40 -48.83 -59.0 3.93 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.468 1.105 . . . . 0.0 110.343 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.798 HD13 ' CD1' ' A' ' 43' ' ' LEU . 42.6 mt -61.33 -54.81 39.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.426 1.079 . . . . 0.0 109.309 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 2.3 mmm -46.03 -31.59 2.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.116 . . . . 0.0 110.968 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 7.1 t0 -65.14 -46.13 82.19 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.488 1.118 . . . . 0.0 109.321 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -52.52 -27.21 15.49 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.559 1.162 . . . . 0.0 110.988 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 114.53 71.12 0.52 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.524 1.14 . . . . 0.0 110.997 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . 0.741 ' CG ' HD22 ' A' ' 43' ' ' LEU . 8.8 m-85 -138.4 175.63 9.4 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 0.744 . . . . 0.0 110.995 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 44.2 p -94.6 132.88 38.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.541 1.151 . . . . 0.0 110.455 179.961 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 42.2 ttt-85 -50.87 -40.86 57.45 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.535 1.147 . . . . 0.0 110.322 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 8.2 tt0 -52.66 -59.88 3.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.123 . . . . 0.0 110.297 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' HIS . . . . . 0.791 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 3.0 t-80 -62.32 -46.78 87.2 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 0.0 109.583 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . 0.433 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -47.92 -50.64 26.26 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.501 1.125 . . . . 0.0 109.313 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . 0.462 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -59.38 -58.82 6.93 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.463 1.102 . . . . 0.0 111.018 179.964 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 7.1 tp10 -54.32 -37.34 64.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.535 1.147 . . . . 0.0 110.332 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.433 ' HB3' ' O ' ' A' ' 26' ' ' ALA . . . -52.1 -71.66 0.06 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.445 1.091 . . . . 0.0 109.322 179.934 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.651 HD11 ' CB ' ' A' ' 12' ' ' GLN . 2.2 mt -48.79 -55.52 11.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.462 1.101 . . . . 0.0 109.289 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.462 HD12 ' O ' ' A' ' 27' ' ' MET . 4.5 mt -43.88 -59.0 2.45 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 0.0 109.353 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.2 m-80 -56.96 -53.9 52.72 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.282 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 73.0 p -75.41 -157.78 0.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.101 . . . . 0.0 110.359 -179.964 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 5.7 m -145.62 -50.42 0.24 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.133 . . . . 0.0 109.996 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 69.2 p -93.33 174.31 7.28 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.515 1.134 . . . . 0.0 110.444 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 36' ' ' MET . . . . . 0.553 ' O ' ' HB3' ' A' ' 39' ' ' ALA . 3.1 ttt -66.53 -59.5 3.58 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 110.985 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -41.69 -64.66 0.54 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.49 1.119 . . . . 0.0 110.242 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 62.8 mt-30 -39.78 -51.2 2.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 110.32 -179.952 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . 0.565 ' HB1' HD11 ' A' ' 16' ' ' LEU . . . -45.24 -55.44 5.85 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.13 . . . . 0.0 109.286 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.4 m -44.78 -54.01 6.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 110.371 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . 0.51 ' O ' HG23 ' A' ' 45' ' ' THR . 0.4 OUTLIER -45.69 -60.44 2.21 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.137 . . . . 0.0 110.326 -179.999 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 42' ' ' TYR . . . . . 0.791 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 45.6 t80 -41.26 -56.79 2.31 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 0.0 111.042 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . 0.798 ' CD1' HD13 ' A' ' 16' ' ' LEU . 4.3 mt -64.24 -58.48 6.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.461 1.101 . . . . 0.0 109.281 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 26.2 mt -41.94 -51.37 4.4 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.141 . . . . 0.0 109.291 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 45' ' ' THR . . . . . 0.51 HG23 ' O ' ' A' ' 41' ' ' GLU . 39.6 p -64.4 -50.58 67.07 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.527 1.142 . . . . 0.0 110.397 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 46' ' ' HIS . . . . . 0.503 ' O ' ' CE1' ' A' ' 25' ' ' HIS . 22.8 m80 -119.04 90.61 41.73 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 109.567 -179.941 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 47' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.36 1.135 0 O-C-N 124.528 1.804 . . . . 0.0 110.964 179.999 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.024 0 N-CA-C 110.981 -0.847 . . . . 0.0 110.981 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 57.7 m -159.24 130.84 6.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 0.765 . . . . 0.0 110.004 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -115.83 138.03 51.53 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 0.0 110.018 179.953 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 170.55 163.73 25.08 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.525 1.141 . . . . 0.0 110.997 -179.952 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 83.2 p -174.18 141.2 0.73 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.571 0.807 . . . . 0.0 110.006 179.946 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 3.9 t -149.94 146.13 26.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.111 . . . . 0.0 109.982 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 79.01 93.85 0.31 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.482 1.114 . . . . 0.0 111.027 -179.966 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.655 HG22 ' H ' ' A' ' 9' ' ' ASN . 1.2 p -66.33 -164.93 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.469 0.746 . . . . 0.0 109.29 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . 0.655 ' H ' HG22 ' A' ' 8' ' ' VAL . 1.1 m-80 -124.85 115.38 20.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 109.285 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 59.3 mt-30 -57.49 -46.03 84.21 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.464 1.102 . . . . 0.0 110.292 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . 0.411 ' NE2' ' HG3' ' A' ' 15' ' ' GLN . 0.0 OUTLIER -38.8 -72.04 0.07 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 110.336 179.997 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . 0.665 ' CB ' HD11 ' A' ' 30' ' ' LEU . 1.8 mp0 -49.75 -51.26 40.36 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.11 . . . . 0.0 110.279 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.1 tp -48.4 -63.54 1.05 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 0.0 109.272 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -57.41 -47.7 81.04 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.458 1.099 . . . . 0.0 110.297 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . 0.411 ' HG3' ' NE2' ' A' ' 11' ' ' GLN . 71.2 mm-40 -49.61 -58.39 5.34 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.511 1.132 . . . . 0.0 110.355 179.955 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.922 HD13 ' CD1' ' A' ' 43' ' ' LEU . 41.4 mt -61.91 -54.18 45.42 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.516 1.135 . . . . 0.0 109.333 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 2.5 mmm -45.97 -29.95 1.62 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.123 . . . . 0.0 110.957 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -70.4 -48.54 55.64 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.515 1.134 . . . . 0.0 109.3 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -47.68 -31.43 4.65 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.127 . . . . 0.0 110.987 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 118.81 64.9 0.3 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.483 1.114 . . . . 0.0 111.02 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . 0.758 ' CG ' HD22 ' A' ' 43' ' ' LEU . 8.2 m-85 -133.52 172.58 12.54 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.473 0.749 . . . . 0.0 111.028 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 36.1 p -93.28 129.82 39.23 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 110.408 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 20.6 ttt180 -45.2 -54.9 6.36 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.142 . . . . 0.0 110.256 -179.95 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -39.28 -65.57 0.36 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.546 1.154 . . . . 0.0 110.316 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' HIS . . . . . 0.789 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 2.7 t-80 -57.05 -49.43 75.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 109.629 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . 0.406 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -44.97 -56.95 4.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 0.0 109.285 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . 0.648 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -56.1 -50.42 71.08 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.132 . . . . 0.0 110.978 179.99 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 0.413 ' HG3' ' ND2' ' A' ' 32' ' ' ASN . 7.9 tp10 -57.8 -41.08 81.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 110.287 -179.935 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.492 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -51.12 -71.76 0.06 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.467 1.104 . . . . 0.0 109.281 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.665 HD11 ' CB ' ' A' ' 12' ' ' GLN . 2.6 mt -44.88 -61.17 1.71 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.091 . . . . 0.0 109.298 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.648 HD12 ' O ' ' A' ' 27' ' ' MET . 4.6 mt -41.96 -63.11 0.78 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.554 1.159 . . . . 0.0 109.318 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' ASN . . . . . 0.413 ' ND2' ' HG3' ' A' ' 28' ' ' GLU . 1.3 m-80 -50.75 -57.99 7.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.136 . . . . 0.0 109.281 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . 0.426 ' HB ' ' CB ' ' A' ' 38' ' ' GLN . 65.3 p -72.62 -151.03 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.466 1.104 . . . . 0.0 110.395 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 6.6 t -151.93 -45.87 0.11 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 110.017 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 71.1 p -98.61 176.36 5.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.134 . . . . 0.0 110.426 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 4.0 ttt -71.17 -53.44 14.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.573 1.171 . . . . 0.0 111.031 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 2.9 tt0 -45.75 -52.15 11.49 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.552 1.158 . . . . 0.0 110.295 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 38' ' ' GLN . . . . . 0.426 ' CB ' ' HB ' ' A' ' 33' ' ' THR . 52.0 mt-30 -54.79 -57.1 12.9 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.141 . . . . 0.0 110.304 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -40.58 -49.94 2.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.455 1.097 . . . . 0.0 109.294 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.5 m -48.56 -58.1 5.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 0.0 110.383 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . 0.639 ' O ' HG23 ' A' ' 45' ' ' THR . 1.9 tt0 -44.18 -62.15 1.25 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 110.307 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 42' ' ' TYR . . . . . 0.789 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 45.9 t80 -37.84 -54.92 1.23 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 0.0 111.004 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . 0.922 ' CD1' HD13 ' A' ' 16' ' ' LEU . 5.6 mt -66.05 -50.49 63.97 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.118 . . . . 0.0 109.317 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 65.5 mt -46.51 -56.65 5.66 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 0.0 109.297 -179.96 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 45' ' ' THR . . . . . 0.639 HG23 ' O ' ' A' ' 41' ' ' GLU . 30.0 p -62.93 -49.71 73.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.466 1.104 . . . . 0.0 110.387 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 46' ' ' HIS . . . . . 0.529 ' O ' ' CE1' ' A' ' 25' ' ' HIS . 4.4 m80 -116.3 90.89 31.04 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 0.0 109.605 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 47' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo . . . . . 0 C--N 1.36 1.132 0 O-C-N 124.472 1.775 . . . . 0.0 110.977 -179.982 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.958 0 N-CA-C 110.973 -0.851 . . . . 0.0 110.973 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 35.7 t -65.23 97.38 0.26 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.459 0.741 . . . . 0.0 110.002 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 19.4 p -124.44 152.97 42.64 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.472 1.107 . . . . 0.0 110.032 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -111.98 139.55 15.67 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.498 1.124 . . . . 0.0 111.055 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -60.23 99.98 0.09 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 0.759 . . . . 0.0 109.994 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 68.9 m -82.56 84.94 7.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 109.998 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 154.53 115.99 0.57 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.494 1.122 . . . . 0.0 110.965 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.683 HG22 ' H ' ' A' ' 9' ' ' ASN . 1.4 p -59.27 -166.36 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.491 0.759 . . . . 0.0 109.301 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . 0.683 ' H ' HG22 ' A' ' 8' ' ' VAL . 0.7 OUTLIER -150.92 133.66 15.75 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.314 179.975 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 1.4 mt-30 -66.08 -49.74 66.56 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 110.273 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -42.98 -72.06 0.07 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 1.109 . . . . 0.0 110.339 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . 0.545 ' CB ' HD21 ' A' ' 30' ' ' LEU . 0.8 OUTLIER -51.83 -49.11 63.48 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.104 . . . . 0.0 110.251 179.999 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.438 HD11 ' HG3' ' A' ' 23' ' ' ARG . 3.2 tp -47.59 -61.73 1.79 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 109.326 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -57.52 -46.34 83.93 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.546 1.154 . . . . 0.0 110.313 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . 0.478 ' HG3' ' HE1' ' A' ' 36' ' ' MET . 1.9 mm-40 -46.01 -55.16 7.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.543 1.152 . . . . 0.0 110.357 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.713 HD11 ' HB1' ' A' ' 39' ' ' ALA . 15.4 mt -68.77 -56.94 6.44 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.481 1.113 . . . . 0.0 109.272 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 3.6 mmm -42.94 -27.25 0.18 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.458 1.099 . . . . 0.0 110.98 179.951 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -69.43 -47.18 64.87 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.127 . . . . 0.0 109.312 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . 0.443 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.6 OUTLIER -50.02 -31.42 12.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 110.998 179.967 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 116.69 68.17 0.4 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.502 1.126 . . . . 0.0 110.946 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . 0.549 ' CZ ' ' HB3' ' A' ' 43' ' ' LEU . 7.1 m-85 -135.54 173.18 12.0 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.474 0.75 . . . . 0.0 110.985 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 48.5 p -90.33 129.7 36.52 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 0.0 110.394 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.438 ' HG3' HD11 ' A' ' 13' ' ' LEU . 28.6 ttt180 -50.75 -38.33 47.13 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 110.306 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -49.41 -66.04 0.46 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.441 1.088 . . . . 0.0 110.306 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' HIS . . . . . 0.796 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 1.8 t-80 -58.97 -50.26 74.73 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.123 . . . . 0.0 109.609 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . 0.555 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -43.23 -57.23 3.07 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.492 1.12 . . . . 0.0 109.29 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . 0.619 ' O ' HD12 ' A' ' 31' ' ' LEU . 10.0 mmm -51.61 -64.92 0.66 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 110.982 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.4 tp10 -49.88 -41.92 46.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 110.263 -179.96 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.555 ' HB3' ' O ' ' A' ' 26' ' ' ALA . . . -47.46 -70.95 0.08 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.284 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.545 HD21 ' CB ' ' A' ' 12' ' ' GLN . 2.2 mt -46.91 -61.72 1.73 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.521 1.138 . . . . 0.0 109.296 -179.949 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.619 HD12 ' O ' ' A' ' 27' ' ' MET . 1.5 mt -40.9 -53.89 2.82 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.449 1.093 . . . . 0.0 109.273 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.4 m-80 -60.76 -56.41 21.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 109.328 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . 0.524 HG23 ' O ' ' A' ' 29' ' ' ALA . 50.7 p -71.03 -154.68 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.475 1.109 . . . . 0.0 110.392 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 7.6 t -150.84 -46.13 0.12 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 110.0 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 64.6 p -98.25 170.37 8.93 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.446 1.091 . . . . 0.0 110.431 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 36' ' ' MET . . . . . 0.478 ' HE1' ' HG3' ' A' ' 15' ' ' GLN . 2.5 ttt -67.2 -57.13 7.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.463 1.102 . . . . 0.0 110.986 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 43.2 tt0 -43.18 -49.53 6.48 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.452 1.095 . . . . 0.0 110.258 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 77.6 mt-30 -53.3 -56.31 17.64 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.142 . . . . 0.0 110.291 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . 0.713 ' HB1' HD11 ' A' ' 16' ' ' LEU . . . -40.39 -50.03 2.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.468 1.105 . . . . 0.0 109.321 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.4 m -47.95 -57.41 5.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 110.394 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . 0.635 ' O ' HG23 ' A' ' 45' ' ' THR . 0.4 OUTLIER -46.88 -61.98 1.61 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.454 1.096 . . . . 0.0 110.311 -179.977 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 42' ' ' TYR . . . . . 0.796 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 32.6 t80 -37.77 -47.99 1.05 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 0.0 110.969 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . 0.621 HD12 HD13 ' A' ' 16' ' ' LEU . 19.1 mt -73.54 -48.79 30.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 109.324 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 96.5 mt -49.78 -55.7 13.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 109.301 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 45' ' ' THR . . . . . 0.635 HG23 ' O ' ' A' ' 41' ' ' GLU . 32.7 p -59.53 -53.03 62.81 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.537 1.148 . . . . 0.0 110.4 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 46' ' ' HIS . . . . . 0.566 ' HB3' ' CE1' ' A' ' 25' ' ' HIS . 0.3 OUTLIER -117.46 90.85 36.09 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.468 1.105 . . . . 0.0 109.578 -179.997 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 47' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.36 1.144 0 O-C-N 124.467 1.772 . . . . 0.0 111.03 179.968 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.987 0 N-CA-C 111.048 -0.821 . . . . 0.0 111.048 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 31.6 m -84.44 142.74 29.87 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 0.768 . . . . 0.0 110.005 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -151.56 99.77 2.64 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.495 1.122 . . . . 0.0 109.989 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -179.32 -137.48 2.95 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.504 1.127 . . . . 0.0 110.964 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 5.1 m -46.68 -58.53 3.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.558 0.799 . . . . 0.0 109.981 -179.976 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 11.0 m -142.29 146.98 35.66 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.466 1.104 . . . . 0.0 110.015 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -141.83 128.8 3.72 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.473 1.108 . . . . 0.0 111.0 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.7 HG22 ' H ' ' A' ' 9' ' ' ASN . 1.4 p -91.5 -167.09 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.535 0.786 . . . . 0.0 109.317 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . 0.7 ' H ' HG22 ' A' ' 8' ' ' VAL . 2.9 m-80 -136.89 110.85 8.23 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.52 1.138 . . . . 0.0 109.308 179.951 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 63.2 mt-30 -52.23 -48.0 65.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.481 1.113 . . . . 0.0 110.315 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -39.45 -72.09 0.07 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 110.281 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . 0.761 ' CB ' HD21 ' A' ' 30' ' ' LEU . 0.8 OUTLIER -51.36 -51.52 53.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 0.0 110.318 179.985 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.478 HD11 ' HG3' ' A' ' 23' ' ' ARG . 0.7 OUTLIER -44.41 -59.92 2.19 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 109.308 179.98 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 1.4 mm-40 -57.21 -45.7 83.59 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.456 1.097 . . . . 0.0 110.278 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . 0.646 ' HG3' ' HE1' ' A' ' 36' ' ' MET . 2.4 mm-40 -48.48 -60.15 2.92 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.504 1.128 . . . . 0.0 110.289 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.896 HD13 ' CD1' ' A' ' 43' ' ' LEU . 20.0 mt -61.85 -51.69 67.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.541 1.151 . . . . 0.0 109.312 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 7.2 mmm -45.66 -29.44 1.24 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.468 1.105 . . . . 0.0 110.948 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 2.7 t0 -71.62 -50.16 33.4 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.511 1.132 . . . . 0.0 109.25 -179.963 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -45.49 -31.36 1.73 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 1.153 . . . . 0.0 110.998 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 116.28 61.56 0.34 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.509 1.131 . . . . 0.0 110.99 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . 0.703 ' CG ' HD22 ' A' ' 43' ' ' LEU . 7.0 m-85 -129.61 174.58 9.54 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.495 0.762 . . . . 0.0 111.02 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 7.4 p -92.54 136.93 32.8 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.512 1.132 . . . . 0.0 110.436 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.478 ' HG3' HD11 ' A' ' 13' ' ' LEU . 19.9 ttt180 -54.16 -50.34 67.23 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 110.282 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 24.1 mt-10 -42.69 -67.57 0.26 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.547 1.155 . . . . 0.0 110.31 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' HIS . . . . . 0.789 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 3.5 t-80 -56.73 -49.45 75.16 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.531 1.144 . . . . 0.0 109.615 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . 0.51 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -44.78 -57.57 3.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.47 1.106 . . . . 0.0 109.289 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . 0.683 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -52.76 -55.28 23.98 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.485 1.115 . . . . 0.0 111.001 179.999 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 18.3 tp10 -56.23 -40.08 73.55 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.519 1.137 . . . . 0.0 110.312 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.51 ' HB3' ' O ' ' A' ' 26' ' ' ALA . . . -49.93 -70.54 0.08 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.109 . . . . 0.0 109.337 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.761 HD21 ' CB ' ' A' ' 12' ' ' GLN . 1.9 mt -48.8 -57.65 6.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.502 1.126 . . . . 0.0 109.266 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.683 HD12 ' O ' ' A' ' 27' ' ' MET . 2.5 mt -43.29 -58.76 2.38 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.497 1.123 . . . . 0.0 109.292 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.4 m-80 -57.01 -57.1 14.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 109.272 -179.957 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 79.2 p -69.57 -162.13 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.535 1.147 . . . . 0.0 110.376 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -138.93 -50.33 0.53 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.15 . . . . 0.0 110.021 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 76.4 p -96.0 -179.39 4.67 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.137 . . . . 0.0 110.407 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 36' ' ' MET . . . . . 0.646 ' HE1' ' HG3' ' A' ' 15' ' ' GLN . 3.7 ttt -72.5 -57.24 4.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 110.973 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -42.74 -62.98 0.86 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.11 . . . . 0.0 110.294 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 12.5 mt-30 -41.64 -53.7 3.47 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 110.314 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . 0.512 ' HB3' ' O ' ' A' ' 36' ' ' MET . . . -42.46 -52.69 4.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 109.287 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.4 m -45.7 -54.91 7.11 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.113 . . . . 0.0 110.4 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -46.2 -62.19 1.45 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.142 . . . . 0.0 110.307 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 42' ' ' TYR . . . . . 0.789 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 46.1 t80 -38.17 -55.98 1.24 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.472 1.108 . . . . 0.0 111.027 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . 0.896 ' CD1' HD13 ' A' ' 16' ' ' LEU . 6.0 mt -64.93 -51.81 59.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.13 . . . . 0.0 109.34 179.948 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 30.8 mt -45.06 -51.91 9.58 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.448 1.092 . . . . 0.0 109.287 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 45' ' ' THR . . . . . . . . . . . . . 40.3 p -66.01 -51.19 60.59 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.434 1.084 . . . . 0.0 110.382 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 46' ' ' HIS . . . . . 0.443 ' O ' ' CE1' ' A' ' 25' ' ' HIS . 0.7 OUTLIER -115.46 89.95 23.8 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.482 1.114 . . . . 0.0 109.574 -179.967 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 47' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo . . . . . 0 C--N 1.36 1.142 0 O-C-N 124.545 1.813 . . . . 0.0 110.984 -179.976 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.988 0 N-CA-C 111.006 -0.838 . . . . 0.0 111.006 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 4.2 m -106.49 117.09 33.13 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 0.775 . . . . 0.0 110.011 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -134.08 125.45 28.04 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 110.02 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 152.79 -108.88 0.39 Allowed Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.49 1.119 . . . . 0.0 110.995 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -163.61 -58.94 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 0.752 . . . . 0.0 109.973 -179.97 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 42.4 p -134.88 150.64 50.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.501 1.126 . . . . 0.0 109.96 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 178.79 144.6 5.76 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.493 1.12 . . . . 0.0 110.999 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.72 HG22 ' H ' ' A' ' 9' ' ' ASN . 2.1 p -87.92 -170.61 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.462 0.743 . . . . 0.0 109.289 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . 0.72 ' H ' HG22 ' A' ' 8' ' ' VAL . 0.2 OUTLIER -156.13 116.31 3.67 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.507 1.129 . . . . 0.0 109.295 179.995 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -44.01 -46.3 8.31 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.451 1.094 . . . . 0.0 110.303 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -40.03 -72.0 0.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.12 . . . . 0.0 110.327 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . 0.488 ' HB3' HD11 ' A' ' 30' ' ' LEU . 0.9 OUTLIER -53.76 -52.52 59.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 110.3 179.974 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.648 HD11 ' HG3' ' A' ' 23' ' ' ARG . 1.9 tp -44.19 -42.87 6.75 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.521 1.138 . . . . 0.0 109.304 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -64.06 -59.92 3.87 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.51 1.131 . . . . 0.0 110.286 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . 0.427 ' CG ' ' HE3' ' A' ' 36' ' ' MET . 39.1 mm-40 -45.45 -44.14 12.01 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.503 1.127 . . . . 0.0 110.318 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.79 HD13 HD11 ' A' ' 43' ' ' LEU . 60.3 mt -67.18 -58.02 5.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 109.339 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -48.33 -31.85 6.62 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.505 1.128 . . . . 0.0 111.002 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -68.0 -54.51 17.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.45 1.094 . . . . 0.0 109.283 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -43.28 -27.72 0.26 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.456 1.097 . . . . 0.0 110.984 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 111.29 69.1 0.57 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.522 1.139 . . . . 0.0 110.997 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . 0.568 ' CZ ' ' HB3' ' A' ' 43' ' ' LEU . 6.1 m-85 -137.61 -172.7 3.29 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.499 0.764 . . . . 0.0 110.967 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 27.9 p -111.73 134.63 53.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.104 . . . . 0.0 110.405 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.648 ' HG3' HD11 ' A' ' 13' ' ' LEU . 41.0 ttt180 -49.98 -38.69 38.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.104 . . . . 0.0 110.285 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -48.96 -65.45 0.57 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 110.277 -179.949 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' HIS . . . . . 0.799 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 2.1 t-80 -62.31 -54.69 36.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 109.581 -179.97 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . 0.403 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -40.4 -50.15 2.85 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.436 1.085 . . . . 0.0 109.326 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . 0.71 ' O ' HD12 ' A' ' 31' ' ' LEU . 21.5 mmm -57.97 -63.23 1.33 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.479 1.112 . . . . 0.0 110.97 -179.959 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 0.402 ' HG3' ' ND2' ' A' ' 32' ' ' ASN . 20.5 tp10 -51.96 -39.94 60.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.548 1.155 . . . . 0.0 110.331 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.531 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -49.96 -70.86 0.08 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.477 1.111 . . . . 0.0 109.316 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.701 ' CB ' HG23 ' A' ' 8' ' ' VAL . 2.2 mt -47.42 -61.8 1.74 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 109.327 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.71 HD12 ' O ' ' A' ' 27' ' ' MET . 1.8 mt -40.57 -55.2 2.38 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.439 1.087 . . . . 0.0 109.309 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' ASN . . . . . 0.402 ' ND2' ' HG3' ' A' ' 28' ' ' GLU . 1.1 m-80 -58.16 -55.04 40.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.541 1.151 . . . . 0.0 109.295 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . 0.406 ' HB ' ' CB ' ' A' ' 38' ' ' GLN . 74.6 p -74.6 -162.12 0.15 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.552 1.157 . . . . 0.0 110.41 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 2.6 t -137.2 -47.04 0.57 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 109.978 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 81.0 p -99.82 170.82 8.27 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.476 1.11 . . . . 0.0 110.427 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 36' ' ' MET . . . . . 0.523 ' O ' ' HB3' ' A' ' 39' ' ' ALA . 4.1 ttt -63.4 -58.76 6.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.546 1.154 . . . . 0.0 111.017 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -40.01 -59.73 1.17 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.458 1.099 . . . . 0.0 110.264 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 38' ' ' GLN . . . . . 0.406 ' CB ' ' HB ' ' A' ' 33' ' ' THR . 66.8 mt-30 -45.11 -49.66 11.65 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.476 1.11 . . . . 0.0 110.291 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . 0.532 ' HB1' HD11 ' A' ' 16' ' ' LEU . . . -46.83 -44.7 19.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 109.255 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.5 m -53.47 -60.06 3.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 110.395 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . 0.825 ' O ' HG23 ' A' ' 45' ' ' THR . 7.0 tt0 -42.3 -60.71 1.39 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.487 1.117 . . . . 0.0 110.279 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 42' ' ' TYR . . . . . 0.799 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 42.6 t80 -40.46 -52.82 2.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.512 1.132 . . . . 0.0 111.015 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . 0.79 HD11 HD13 ' A' ' 16' ' ' LEU . 4.7 mt -68.36 -42.79 78.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.529 1.143 . . . . 0.0 109.283 -179.949 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 71.7 mt -54.92 -47.58 74.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.54 1.15 . . . . 0.0 109.323 179.953 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 45' ' ' THR . . . . . 0.825 HG23 ' O ' ' A' ' 41' ' ' GLU . 29.4 p -67.01 -33.07 74.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 110.398 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 46' ' ' HIS . . . . . 0.57 ' HB3' ' CE1' ' A' ' 25' ' ' HIS . 1.7 t60 -138.48 90.85 12.78 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.5 1.125 . . . . 0.0 109.617 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 47' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.361 1.186 0 O-C-N 124.515 1.797 . . . . 0.0 111.016 -179.979 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.017 0 N-CA-C 111.017 -0.833 . . . . 0.0 111.017 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 19.3 m -151.75 144.46 24.31 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.556 0.798 . . . . 0.0 110.019 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 2.0 m -82.78 142.99 31.15 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.979 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 71.96 147.25 0.62 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.497 1.123 . . . . 0.0 111.013 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 6.4 m -159.9 100.51 1.42 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 0.779 . . . . 0.0 109.984 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 6.1 m -131.68 168.43 17.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.446 1.091 . . . . 0.0 110.033 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 167.18 119.91 0.5 Allowed Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.525 1.141 . . . . 0.0 111.013 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.727 HG22 ' H ' ' A' ' 9' ' ' ASN . 1.9 p -121.4 -169.89 0.56 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.536 0.786 . . . . 0.0 109.325 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . 0.727 ' H ' HG22 ' A' ' 8' ' ' VAL . 0.8 OUTLIER -131.56 103.95 6.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 0.0 109.288 179.986 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 85.8 mt-30 -40.4 -42.11 1.52 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.446 1.091 . . . . 0.0 110.313 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . 0.41 ' HB3' ' NE2' ' A' ' 12' ' ' GLN . 0.0 OUTLIER -38.81 -72.03 0.07 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.141 . . . . 0.0 110.307 179.983 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . 0.64 ' CB ' HD21 ' A' ' 30' ' ' LEU . 1.0 OUTLIER -50.98 -53.35 33.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.148 . . . . 0.0 110.32 179.951 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -45.49 -58.0 3.7 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.488 1.117 . . . . 0.0 109.333 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -60.1 -48.48 81.53 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 110.286 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 64.7 mm-40 -50.62 -53.51 30.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.456 1.098 . . . . 0.0 110.341 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.531 HD13 ' CD1' ' A' ' 43' ' ' LEU . 16.5 mt -65.11 -57.17 9.29 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.473 1.108 . . . . 0.0 109.319 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 3.2 mmm -44.14 -31.16 0.89 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.566 1.166 . . . . 0.0 111.031 179.956 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 3.9 t70 -64.72 -51.49 62.14 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 1.129 . . . . 0.0 109.295 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -43.82 -37.23 2.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 110.984 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 121.55 66.11 0.24 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.455 1.097 . . . . 0.0 110.96 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . 0.57 ' CE2' ' HB3' ' A' ' 43' ' ' LEU . 8.2 m-85 -131.77 -178.92 5.09 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 0.771 . . . . 0.0 111.005 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 16.5 p -99.98 131.71 45.78 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.104 . . . . 0.0 110.398 179.948 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.468 ' HA ' ' HB3' ' A' ' 26' ' ' ALA . 28.8 ttt-85 -47.41 -43.3 23.53 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.455 1.097 . . . . 0.0 110.296 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -47.88 -62.14 1.61 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 110.289 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' HIS . . . . . 0.8 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 1.6 t-80 -66.62 -41.28 88.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.565 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . 0.468 ' HB3' ' HA ' ' A' ' 23' ' ' ARG . . . -52.02 -54.19 32.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.452 1.095 . . . . 0.0 109.296 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . 0.584 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -59.55 -61.2 2.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.574 1.171 . . . . 0.0 111.005 -179.979 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 0.414 ' HG3' ' ND2' ' A' ' 32' ' ' ASN . 27.9 tt0 -50.19 -47.37 54.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.547 1.155 . . . . 0.0 110.32 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.414 ' O ' HG23 ' A' ' 33' ' ' THR . . . -42.07 -69.52 0.13 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.103 . . . . 0.0 109.308 179.95 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.64 HD21 ' CB ' ' A' ' 12' ' ' GLN . 2.6 mt -44.82 -63.64 0.87 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 109.26 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.584 HD12 ' O ' ' A' ' 27' ' ' MET . 1.3 mt -41.52 -55.81 2.74 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.535 1.147 . . . . 0.0 109.337 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' ASN . . . . . 0.414 ' ND2' ' HG3' ' A' ' 28' ' ' GLU . 1.2 m-80 -50.6 -48.32 57.87 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 109.292 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . 0.414 HG23 ' O ' ' A' ' 29' ' ' ALA . 19.3 p -92.88 -161.13 0.81 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.471 1.107 . . . . 0.0 110.41 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 7.6 t -138.44 -46.55 0.51 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 110.005 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 67.2 p -91.6 172.4 8.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.094 . . . . 0.0 110.397 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 3.9 ttt -70.15 -62.3 1.44 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 110.979 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 4.8 mt-10 -40.25 -53.72 2.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 110.266 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 76.3 mt-30 -48.58 -57.74 5.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.128 . . . . 0.0 110.279 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -41.81 -57.68 2.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 109.295 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 40' ' ' THR . . . . . 0.596 HG22 HD11 ' A' ' 44' ' ' LEU . 2.3 m -38.77 -53.06 1.7 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.531 1.145 . . . . 0.0 110.371 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 14.9 tt0 -47.27 -64.27 0.83 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 110.263 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 42' ' ' TYR . . . . . 0.8 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 39.7 t80 -37.99 -52.36 1.37 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.136 . . . . 0.0 110.972 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . 0.57 ' HB3' ' CE2' ' A' ' 21' ' ' PHE . 12.0 mt -67.43 -61.44 1.9 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.444 1.09 . . . . 0.0 109.298 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 0.596 HD11 HG22 ' A' ' 40' ' ' THR . 60.4 mt -40.96 -51.78 3.19 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.546 1.154 . . . . 0.0 109.264 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 45' ' ' THR . . . . . . . . . . . . . 20.6 p -59.13 -54.94 41.3 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.124 . . . . 0.0 110.359 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 46' ' ' HIS . . . . . 0.562 ' HB3' ' CE1' ' A' ' 25' ' ' HIS . 42.5 t-80 -115.74 90.89 28.28 Favored Pre-proline 0 C--N 1.324 -0.523 0 O-C-N 124.547 1.155 . . . . 0.0 109.65 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 47' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.359 1.131 0 O-C-N 124.465 1.771 . . . . 0.0 110.953 -179.958 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.021 0 N-CA-C 110.996 -0.842 . . . . 0.0 110.996 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 57.2 p -102.88 122.93 45.55 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.541 0.789 . . . . 0.0 109.941 -179.969 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.6 t -157.14 150.35 23.88 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 109.98 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 120.53 -149.81 17.5 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.508 1.13 . . . . 0.0 111.008 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -147.82 103.06 3.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 0.763 . . . . 0.0 110.026 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 42.04 78.65 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 110.032 -179.933 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 46.99 -117.08 2.83 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.523 1.139 . . . . 0.0 110.967 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.722 HG22 ' H ' ' A' ' 9' ' ' ASN . 1.9 p -67.3 -169.24 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.495 0.762 . . . . 0.0 109.274 -179.946 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . 0.722 ' H ' HG22 ' A' ' 8' ' ' VAL . 5.2 m-80 -152.89 108.8 3.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 109.347 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 72.1 mt-30 -43.03 -52.66 5.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 110.283 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -38.93 -71.96 0.07 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.541 1.151 . . . . 0.0 110.251 -179.958 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . 0.647 ' CB ' HD21 ' A' ' 30' ' ' LEU . 0.9 OUTLIER -52.33 -52.58 52.42 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 0.0 110.326 -179.964 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.408 ' N ' HD11 ' A' ' 30' ' ' LEU . 2.1 tp -43.02 -45.63 5.21 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 109.291 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -62.89 -56.29 18.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 110.266 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . 0.513 ' CB ' ' CE ' ' A' ' 36' ' ' MET . 2.7 mm100 -49.81 -44.08 49.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.123 . . . . 0.0 110.31 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.546 HD13 HD11 ' A' ' 43' ' ' LEU . 23.5 mt -67.85 -57.51 6.15 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.136 . . . . 0.0 109.313 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 3.3 mmm -50.73 -27.21 6.65 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.15 . . . . 0.0 110.975 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -72.16 -52.75 15.14 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.482 1.114 . . . . 0.0 109.287 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 2.1 mtm -45.49 -28.58 0.94 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.492 1.12 . . . . 0.0 111.013 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 113.96 67.83 0.48 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.498 1.124 . . . . 0.0 110.967 179.974 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . 0.667 ' CG ' HD22 ' A' ' 43' ' ' LEU . 7.0 m-85 -137.3 174.99 10.01 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 0.772 . . . . 0.0 111.029 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 71.9 p -97.47 129.75 44.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 110.405 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 20.0 ttt180 -48.73 -38.48 21.71 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 110.29 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 3.6 tt0 -51.81 -64.8 0.7 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 0.0 110.317 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' HIS . . . . . 0.795 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 6.5 t-80 -61.95 -45.64 92.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 109.617 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . 0.525 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -47.22 -64.5 0.77 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 109.299 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . 0.79 ' O ' HD12 ' A' ' 31' ' ' LEU . 7.1 mmm -42.74 -57.94 2.54 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.155 . . . . 0.0 110.996 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 0.42 ' HG3' ' ND2' ' A' ' 32' ' ' ASN . 3.4 tp10 -57.9 -40.86 81.35 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 110.305 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.525 ' HB3' ' O ' ' A' ' 26' ' ' ALA . . . -50.78 -67.94 0.21 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.535 1.147 . . . . 0.0 109.326 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.647 HD21 ' CB ' ' A' ' 12' ' ' GLN . 3.6 mt -47.16 -63.91 0.92 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.56 1.163 . . . . 0.0 109.334 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.79 HD12 ' O ' ' A' ' 27' ' ' MET . 2.5 mt -40.38 -58.69 1.48 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.507 1.129 . . . . 0.0 109.295 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' ASN . . . . . 0.42 ' ND2' ' HG3' ' A' ' 28' ' ' GLU . 1.0 OUTLIER -48.73 -54.66 14.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 0.0 109.266 -179.988 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . 0.428 ' HB ' ' CB ' ' A' ' 38' ' ' GLN . 76.2 p -81.32 -161.83 0.45 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 0.0 110.39 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -137.56 -46.16 0.55 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.149 . . . . 0.0 109.986 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 74.6 p -95.66 173.11 7.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.146 . . . . 0.0 110.41 179.949 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 36' ' ' MET . . . . . 0.513 ' CE ' ' CB ' ' A' ' 15' ' ' GLN . 3.4 ttt -66.96 -58.08 5.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.554 1.159 . . . . 0.0 111.019 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . 0.435 ' O ' ' CB ' ' A' ' 40' ' ' THR . 17.4 mt-10 -42.77 -61.49 1.24 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 110.273 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 38' ' ' GLN . . . . . 0.428 ' CB ' ' HB ' ' A' ' 33' ' ' THR . 54.9 mt-30 -39.64 -57.49 1.49 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 0.0 110.295 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . 0.423 ' HB3' ' O ' ' A' ' 36' ' ' MET . . . -41.21 -45.29 2.83 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.436 1.085 . . . . 0.0 109.303 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 40' ' ' THR . . . . . 0.435 ' CB ' ' O ' ' A' ' 37' ' ' GLU . 3.1 m -46.83 -64.39 0.78 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.138 . . . . 0.0 110.394 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 3.5 tt0 -40.52 -62.88 0.71 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.121 . . . . 0.0 110.288 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 42' ' ' TYR . . . . . 0.795 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 27.9 t80 -40.33 -62.01 0.82 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.492 1.12 . . . . 0.0 111.015 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . 0.667 HD22 ' CG ' ' A' ' 21' ' ' PHE . 5.3 mt -58.62 -42.07 87.37 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 109.272 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 8.5 mt -52.44 -62.9 1.35 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.536 1.148 . . . . 0.0 109.349 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 45' ' ' THR . . . . . 0.401 ' O ' ' C ' ' A' ' 46' ' ' HIS . 40.5 p -64.99 -55.57 18.24 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.14 . . . . 0.0 110.396 179.934 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 46' ' ' HIS . . . . . 0.566 ' HB2' ' CE1' ' A' ' 25' ' ' HIS . 1.1 t60 39.06 86.19 0.14 Allowed Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.105 . . . . 0.0 109.582 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 47' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo . . . . . 0 C--N 1.36 1.166 0 O-C-N 124.518 1.799 . . . . 0.0 110.973 -179.975 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.996 0 N-CA-C 110.959 -0.856 . . . . 0.0 110.959 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -82.85 -58.75 2.75 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 0.77 . . . . 0.0 110.002 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -128.38 136.1 50.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.466 1.104 . . . . 0.0 109.983 -179.945 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -156.26 -59.8 0.01 OUTLIER Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.445 1.09 . . . . 0.0 110.999 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -161.33 116.29 2.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.541 0.789 . . . . 0.0 109.995 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 7.7 t -74.56 92.97 2.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.553 1.158 . . . . 0.0 109.99 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -118.83 106.65 1.31 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.502 1.126 . . . . 0.0 111.017 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.673 HG22 ' H ' ' A' ' 9' ' ' ASN . 1.4 p -71.19 -166.9 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.473 0.749 . . . . 0.0 109.316 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . 0.673 ' H ' HG22 ' A' ' 8' ' ' VAL . 0.8 OUTLIER -121.56 101.83 7.85 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.48 1.113 . . . . 0.0 109.321 179.967 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 20.1 mt-30 -43.7 -43.39 5.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.565 1.166 . . . . 0.0 110.32 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . 0.418 ' HB3' ' NE2' ' A' ' 12' ' ' GLN . 0.0 OUTLIER -38.85 -71.77 0.07 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 110.289 179.987 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . 0.703 ' CB ' HD11 ' A' ' 30' ' ' LEU . 1.2 mp0 -49.7 -51.71 36.46 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.553 1.158 . . . . 0.0 110.312 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 3.4 tp -47.89 -52.65 18.49 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.519 1.137 . . . . 0.0 109.286 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 1.4 mm-40 -62.18 -51.43 67.84 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.468 1.105 . . . . 0.0 110.258 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . 0.485 ' CB ' ' CE ' ' A' ' 36' ' ' MET . 13.6 mm100 -50.61 -48.58 57.83 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.523 1.139 . . . . 0.0 110.326 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.742 HD13 ' CD1' ' A' ' 43' ' ' LEU . 70.9 mt -69.6 -56.27 7.77 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.53 1.144 . . . . 0.0 109.259 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 5.7 mmm -46.35 -26.83 0.9 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 110.96 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 36.4 t0 -73.16 -48.09 38.36 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.523 1.139 . . . . 0.0 109.298 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 1.1 mtm -49.94 -24.44 2.55 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.497 1.123 . . . . 0.0 111.028 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 108.64 73.57 0.8 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.467 1.105 . . . . 0.0 111.053 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . 0.558 ' CZ ' ' HB3' ' A' ' 43' ' ' LEU . 5.7 m-85 -143.39 169.06 18.38 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.507 0.769 . . . . 0.0 111.058 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 76.3 p -88.63 131.18 35.08 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 110.434 179.946 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.403 ' HA ' ' HB3' ' A' ' 26' ' ' ALA . 19.6 ttt-85 -48.33 -38.71 19.79 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 0.0 110.306 -179.963 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 6.3 mt-10 -50.67 -62.82 1.37 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.498 1.123 . . . . 0.0 110.272 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' HIS . . . . . 0.803 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 1.7 t-80 -63.56 -41.75 98.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 109.619 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . 0.403 ' HB3' ' HA ' ' A' ' 23' ' ' ARG . . . -52.35 -49.84 63.53 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.112 . . . . 0.0 109.297 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . 0.69 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -63.35 -62.8 1.45 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.443 1.089 . . . . 0.0 110.999 179.985 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 0.404 ' HG3' ' ND2' ' A' ' 32' ' ' ASN . 3.3 tp10 -50.77 -38.28 47.07 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 1.129 . . . . 0.0 110.297 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.415 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -54.11 -71.16 0.08 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.557 1.161 . . . . 0.0 109.287 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.703 HD11 ' CB ' ' A' ' 12' ' ' GLN . 4.0 mt -42.74 -61.28 1.29 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 109.297 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.69 HD12 ' O ' ' A' ' 27' ' ' MET . 1.6 mt -45.87 -50.9 13.89 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.151 . . . . 0.0 109.327 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' ASN . . . . . 0.404 ' ND2' ' HG3' ' A' ' 28' ' ' GLU . 0.9 OUTLIER -54.96 -47.18 74.87 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.118 . . . . 0.0 109.331 179.969 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 21.7 p -92.04 -160.64 0.75 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 110.394 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 51.4 m -136.8 -45.83 0.59 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.482 1.114 . . . . 0.0 109.991 -179.963 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 33.7 p -95.14 173.98 7.29 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 110.368 -179.951 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 36' ' ' MET . . . . . 0.485 ' CE ' ' CB ' ' A' ' 15' ' ' GLN . 4.1 ttt -70.71 -62.15 1.5 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 111.032 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 9.2 mm-40 -38.89 -57.34 1.25 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 110.313 179.961 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 43.6 mt-30 -44.52 -55.53 5.03 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.472 1.108 . . . . 0.0 110.339 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . 0.491 ' HB1' HD11 ' A' ' 16' ' ' LEU . . . -41.2 -53.61 3.12 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.513 1.133 . . . . 0.0 109.292 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.5 m -41.83 -60.23 1.44 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.527 1.142 . . . . 0.0 110.384 -179.943 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . 0.832 ' O ' HG23 ' A' ' 45' ' ' THR . 0.3 OUTLIER -41.86 -63.24 0.76 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.526 1.141 . . . . 0.0 110.364 179.979 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 42' ' ' TYR . . . . . 0.803 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 41.7 t80 -38.51 -52.96 1.6 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.109 . . . . 0.0 110.991 179.956 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . 0.742 ' CD1' HD13 ' A' ' 16' ' ' LEU . 4.3 mt -67.92 -52.22 38.73 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 109.313 -179.96 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 47.0 mt -46.96 -52.97 13.37 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.435 1.084 . . . . 0.0 109.297 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 45' ' ' THR . . . . . 0.832 HG23 ' O ' ' A' ' 41' ' ' GLU . 30.4 p -62.16 -50.26 72.56 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 110.376 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 46' ' ' HIS . . . . . 0.551 ' HB3' ' CE1' ' A' ' 25' ' ' HIS . 1.6 t60 -121.0 90.88 47.51 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.475 1.109 . . . . 0.0 109.6 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 47' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo . . . . . 0 C--N 1.361 1.185 0 O-C-N 124.447 1.762 . . . . 0.0 111.037 179.958 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.999 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 6.6 m -87.93 161.36 17.49 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.462 0.742 . . . . 0.0 110.022 179.959 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -97.55 121.36 39.36 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.558 1.161 . . . . 0.0 110.008 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -115.47 -142.25 7.62 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.458 1.099 . . . . 0.0 110.987 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -86.21 -61.13 1.81 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.455 0.738 . . . . 0.0 110.005 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -106.65 85.44 2.16 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.131 . . . . 0.0 110.028 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -108.81 168.38 13.45 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.491 1.119 . . . . 0.0 110.971 -179.954 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.668 HG22 ' H ' ' A' ' 9' ' ' ASN . 1.4 p -137.23 -167.19 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.558 0.799 . . . . 0.0 109.274 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . 0.668 ' H ' HG22 ' A' ' 8' ' ' VAL . 1.3 m-80 -125.02 112.17 16.24 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.116 . . . . 0.0 109.33 179.954 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 19.2 mt-30 -55.59 -44.73 77.22 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.443 1.089 . . . . 0.0 110.288 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -38.85 -72.07 0.07 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 110.324 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . 0.458 ' CB ' HD11 ' A' ' 30' ' ' LEU . 0.8 OUTLIER -50.39 -53.08 31.85 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.139 . . . . 0.0 110.322 179.982 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 3.0 tp -44.23 -54.47 5.66 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.482 1.114 . . . . 0.0 109.333 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 1.2 mm-40 -62.01 -47.92 82.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.129 . . . . 0.0 110.301 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 1.8 mm-40 -46.12 -50.13 15.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 110.298 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.729 HD13 HD12 ' A' ' 43' ' ' LEU . 15.1 mt -72.63 -57.33 4.21 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.547 1.154 . . . . 0.0 109.266 -179.959 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 6.2 mmm -42.76 -28.55 0.25 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 0.0 110.971 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 3.8 t0 -70.34 -48.37 56.76 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 109.278 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . 0.429 ' N ' ' O ' ' A' ' 16' ' ' LEU . 59.6 mtp -49.23 -28.27 4.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 110.992 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 114.12 71.81 0.55 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.446 1.092 . . . . 0.0 111.061 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . 0.63 ' CG ' HD22 ' A' ' 43' ' ' LEU . 8.7 m-85 -140.96 164.9 29.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.536 0.786 . . . . 0.0 110.997 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 39.0 p -82.66 130.64 35.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.549 1.156 . . . . 0.0 110.394 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 33.7 ttt180 -51.05 -42.32 60.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.535 1.147 . . . . 0.0 110.275 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -46.71 -65.94 0.48 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 110.29 -179.972 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' HIS . . . . . 0.795 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 1.8 t-80 -59.93 -51.28 70.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.139 . . . . 0.0 109.593 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . 0.506 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -42.02 -58.34 2.12 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 109.345 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . 0.629 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -52.68 -62.09 1.87 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.492 1.12 . . . . 0.0 111.006 179.925 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 15.2 tp10 -49.89 -42.06 47.07 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 110.305 -179.968 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.65 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -50.4 -68.03 0.21 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.57 1.169 . . . . 0.0 109.353 179.962 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.458 HD11 ' CB ' ' A' ' 12' ' ' GLN . 3.8 mt -46.81 -59.62 2.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 109.272 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.629 HD12 ' O ' ' A' ' 27' ' ' MET . 1.3 mt -44.1 -53.53 6.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.123 . . . . 0.0 109.283 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.3 m-80 -60.01 -55.73 30.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.51 1.131 . . . . 0.0 109.294 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 57.2 p -71.07 -163.29 0.08 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 0.0 110.459 179.942 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 1.3 t -137.92 -46.23 0.53 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.124 . . . . 0.0 110.013 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 70.6 p -106.04 170.72 7.74 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 0.0 110.411 179.958 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 36' ' ' MET . . . . . 0.557 ' O ' ' HB3' ' A' ' 39' ' ' ALA . 4.0 ttt -59.46 -57.2 14.0 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 110.994 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . 0.404 ' O ' ' N ' ' A' ' 40' ' ' THR . 1.7 mt-10 -38.89 -68.46 0.16 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.1 . . . . 0.0 110.338 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 33.9 mt-30 -38.92 -54.0 1.68 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.516 1.135 . . . . 0.0 110.348 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . 0.646 ' HB1' HD11 ' A' ' 16' ' ' LEU . . . -42.72 -48.05 5.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.122 . . . . 0.0 109.281 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 40' ' ' THR . . . . . 0.404 ' N ' ' O ' ' A' ' 37' ' ' GLU . 2.6 m -47.46 -65.54 0.55 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 0.0 110.402 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -40.86 -62.3 0.83 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 110.306 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 42' ' ' TYR . . . . . 0.795 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 24.8 t80 -37.79 -47.88 1.05 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 0.0 110.977 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . 0.729 HD12 HD13 ' A' ' 16' ' ' LEU . 25.0 mt -75.87 -54.84 6.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 109.313 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 9.3 mt -40.58 -46.16 2.46 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.565 1.166 . . . . 0.0 109.268 -179.958 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 45' ' ' THR . . . . . 0.42 ' O ' ' N ' ' A' ' 47' ' ' PRO . 20.9 p -65.17 -51.57 60.31 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.519 1.137 . . . . 0.0 110.418 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 46' ' ' HIS . . . . . 0.567 ' HB2' ' CE1' ' A' ' 25' ' ' HIS . 49.3 t60 -38.32 98.96 0.18 Allowed Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.546 1.154 . . . . 0.0 109.607 179.951 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 47' ' ' PRO . . . . . 0.42 ' N ' ' O ' ' A' ' 45' ' ' THR . 18.3 Cg_endo . . . . . 0 C--N 1.361 1.197 0 O-C-N 124.538 1.81 . . . . 0.0 110.996 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.058 0 N-CA-C 110.997 -0.841 . . . . 0.0 110.997 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 179.05 149.73 0.26 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 0.773 . . . . 0.0 110.005 179.951 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 7.7 t -43.95 142.1 1.46 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 109.966 -179.965 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -133.18 100.05 0.39 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.49 1.119 . . . . 0.0 110.96 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.3 t -114.05 105.06 12.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 0.766 . . . . 0.0 110.001 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 28.7 t 178.23 -60.09 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 109.987 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -78.64 135.77 16.4 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.465 1.103 . . . . 0.0 111.012 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.682 HG22 ' H ' ' A' ' 9' ' ' ASN . 1.5 p -75.1 -167.87 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.529 0.782 . . . . 0.0 109.312 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . 0.682 ' H ' HG22 ' A' ' 8' ' ' VAL . 0.2 OUTLIER -121.88 99.77 6.63 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 0.0 109.316 179.986 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . 0.401 ' O ' ' C ' ' A' ' 11' ' ' GLN . 41.1 mt-30 -40.46 -43.0 1.73 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 110.283 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . 0.401 ' C ' ' O ' ' A' ' 10' ' ' GLN . 0.0 OUTLIER -38.91 -72.05 0.07 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.544 1.152 . . . . 0.0 110.253 -179.972 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . 0.658 ' CB ' HD11 ' A' ' 30' ' ' LEU . 1.2 mp0 -53.29 -53.38 51.7 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 110.322 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.553 HD11 ' HG3' ' A' ' 23' ' ' ARG . 2.8 tp -44.28 -63.68 0.83 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 109.271 -179.957 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 2.0 mm-40 -59.79 -50.31 74.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.54 1.15 . . . . 0.0 110.325 179.952 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 1.1 mm-40 -44.7 -53.87 6.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.142 . . . . 0.0 110.291 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.606 HD13 ' CD1' ' A' ' 43' ' ' LEU . 9.6 mt -66.03 -54.54 24.62 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.147 . . . . 0.0 109.345 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 4.0 mmm -42.84 -28.84 0.27 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.436 1.085 . . . . 0.0 110.969 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -69.41 -51.33 37.49 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.448 1.093 . . . . 0.0 109.241 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -45.24 -35.34 3.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 110.994 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 121.4 63.6 0.23 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.5 1.125 . . . . 0.0 111.011 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . 0.688 ' CG ' HD22 ' A' ' 43' ' ' LEU . 8.8 m-85 -133.23 166.31 22.78 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 0.772 . . . . 0.0 111.019 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 66.4 p -85.48 132.57 34.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 110.385 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.553 ' HG3' HD11 ' A' ' 13' ' ' LEU . 70.2 ttt180 -50.82 -49.77 57.91 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 110.315 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 3.2 tt0 -41.87 -65.6 0.43 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.474 1.109 . . . . 0.0 110.282 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' HIS . . . . . 0.791 ' CE1' ' CE2' ' A' ' 42' ' ' TYR . 2.5 t-80 -59.23 -49.28 78.47 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.546 1.154 . . . . 0.0 109.576 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . 0.438 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -44.06 -56.06 4.27 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 109.289 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . 0.447 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -56.84 -59.47 4.99 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.59 1.181 . . . . 0.0 110.972 -179.977 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 0.415 ' HG3' ' ND2' ' A' ' 32' ' ' ASN . 12.2 tp10 -50.51 -41.13 53.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 110.268 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.749 ' HB2' ' CD2' ' A' ' 42' ' ' TYR . . . -52.09 -73.01 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.544 1.153 . . . . 0.0 109.275 -179.943 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.658 HD11 ' CB ' ' A' ' 12' ' ' GLN . 5.0 mt -40.87 -56.94 2.09 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.466 1.104 . . . . 0.0 109.278 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.447 HD12 ' O ' ' A' ' 27' ' ' MET . 4.0 mt -49.45 -53.31 23.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.501 1.125 . . . . 0.0 109.283 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' ASN . . . . . 0.415 ' ND2' ' HG3' ' A' ' 28' ' ' GLU . 1.0 OUTLIER -54.67 -46.68 74.07 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.496 1.122 . . . . 0.0 109.286 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 17.6 p -92.32 -158.16 0.57 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.124 . . . . 0.0 110.38 -179.965 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -139.79 -46.31 0.44 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.462 1.101 . . . . 0.0 110.004 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 30.0 p -95.74 171.34 8.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 0.0 110.385 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 2.9 ttt -70.84 -56.7 5.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 110.977 -179.951 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 6.7 mt-10 -41.36 -56.24 2.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 110.286 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 31.7 mt-30 -51.41 -52.28 47.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.439 1.087 . . . . 0.0 110.317 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -45.95 -48.57 16.37 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.458 1.099 . . . . 0.0 109.323 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.2 m -45.01 -55.01 5.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.105 . . . . 0.0 110.395 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 15.8 tt0 -48.85 -58.87 4.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 110.314 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 42' ' ' TYR . . . . . 0.791 ' CE2' ' CE1' ' A' ' 25' ' ' HIS . 46.7 t80 -42.42 -44.04 3.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 0.0 111.025 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . 0.688 HD22 ' CG ' ' A' ' 21' ' ' PHE . 15.5 mt -76.07 -49.84 16.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 30.1 mt -44.16 -34.67 1.91 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.535 1.147 . . . . 0.0 109.332 179.953 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 45' ' ' THR . . . . . 0.423 ' O ' ' N ' ' A' ' 47' ' ' PRO . 2.6 p -80.23 -44.3 19.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 110.397 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 46' ' ' HIS . . . . . 0.557 ' HB2' ' CE1' ' A' ' 25' ' ' HIS . 24.0 t60 -38.25 98.92 0.18 Allowed Pre-proline 0 C--N 1.326 -0.452 0 O-C-N 124.45 1.094 . . . . 0.0 109.609 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 47' ' ' PRO . . . . . 0.423 ' N ' ' O ' ' A' ' 45' ' ' THR . 18.4 Cg_endo . . . . . 0 C--N 1.359 1.123 0 O-C-N 124.531 1.806 . . . . 0.0 111.028 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.021 0 N-CA-C 110.979 -0.848 . . . . 0.0 110.979 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 80.4 p -118.29 121.24 39.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 0.774 . . . . 0.0 109.992 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 2.7 t 63.75 150.53 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.953 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -48.79 -74.25 0.28 Allowed Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.534 1.146 . . . . 0.0 110.977 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 7.2 t -104.63 -58.88 1.82 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 0.763 . . . . 0.0 109.982 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -176.05 143.4 0.55 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 110.009 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -154.3 163.39 31.06 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.519 1.137 . . . . 0.0 111.021 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.724 HG22 ' H ' ' A' ' 9' ' ' ASN . 1.9 p -113.2 -170.08 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.57 0.806 . . . . 0.0 109.293 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . 0.724 ' H ' HG22 ' A' ' 8' ' ' VAL . 0.9 OUTLIER -131.31 105.1 7.42 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.472 1.107 . . . . 0.0 109.286 -179.999 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . 0.404 ' O ' ' C ' ' A' ' 11' ' ' GLN . 66.8 mt-30 -42.71 -44.43 4.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.461 1.1 . . . . 0.0 110.301 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . 0.404 ' C ' ' O ' ' A' ' 10' ' ' GLN . 0.0 OUTLIER -38.64 -71.97 0.07 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.474 1.108 . . . . 0.0 110.346 179.96 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . 0.668 ' CB ' HD11 ' A' ' 30' ' ' LEU . 1.3 mp0 -52.28 -51.8 56.48 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 110.312 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.421 ' N ' HD11 ' A' ' 30' ' ' LEU . 3.7 tp -46.75 -67.07 0.31 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.476 1.11 . . . . 0.0 109.282 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -55.24 -48.68 73.59 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.12 . . . . 0.0 110.319 179.963 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 2.5 mm-40 -46.4 -56.39 5.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.141 . . . . 0.0 110.345 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.781 HD13 HD12 ' A' ' 43' ' ' LEU . 15.7 mt -64.73 -54.64 28.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 109.317 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 3.0 mmm -44.21 -30.0 0.72 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 0.0 110.993 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -67.51 -45.15 76.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 109.326 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . 0.429 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.5 OUTLIER -52.2 -30.99 29.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 111.032 -179.991 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 117.92 63.28 0.31 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.488 1.117 . . . . 0.0 111.042 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . 0.587 ' CG ' HD22 ' A' ' 43' ' ' LEU . 8.1 m-85 -131.68 169.46 16.15 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.471 0.748 . . . . 0.0 110.984 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 70.2 p -90.36 129.71 36.54 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.499 1.124 . . . . 0.0 110.409 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.407 ' HG3' HD11 ' A' ' 13' ' ' LEU . 40.4 ttt-85 -48.67 -39.33 24.0 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 110.287 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -48.77 -68.68 0.16 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 110.295 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' HIS . . . . . 0.794 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 1.9 t-80 -58.01 -49.71 75.91 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.481 1.113 . . . . 0.0 109.626 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . 0.412 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -44.22 -55.82 4.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.278 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . 0.593 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -54.8 -66.84 0.33 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 110.965 179.988 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 0.419 ' HG3' ' ND2' ' A' ' 32' ' ' ASN . 5.6 tp10 -47.16 -43.56 21.16 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.528 1.143 . . . . 0.0 110.269 -179.931 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.767 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -50.21 -72.32 0.05 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.113 . . . . 0.0 109.285 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.668 HD11 ' CB ' ' A' ' 12' ' ' GLN . 2.6 mt -41.51 -56.03 2.67 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 0.0 109.351 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.593 HD12 ' O ' ' A' ' 27' ' ' MET . 1.2 mt -50.49 -48.19 56.95 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.474 1.109 . . . . 0.0 109.293 179.958 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' ASN . . . . . 0.419 ' ND2' ' HG3' ' A' ' 28' ' ' GLU . 1.1 m-80 -60.73 -58.02 10.22 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.32 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . 0.419 HG23 ' O ' ' A' ' 29' ' ' ALA . 18.3 p -72.2 -167.71 0.34 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 110.371 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 43.5 t -131.19 -45.17 1.02 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.502 1.126 . . . . 0.0 109.966 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 56.5 p -105.21 171.98 7.03 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.525 1.141 . . . . 0.0 110.408 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 3.3 ttt -69.66 -56.68 6.58 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.12 . . . . 0.0 110.969 -179.955 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -38.79 -40.18 0.59 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 110.314 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 38' ' ' GLN . . . . . . . . . . . . . 49.5 mt-30 -71.26 -53.01 15.77 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.483 1.114 . . . . 0.0 110.288 -179.961 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . 0.462 ' HB1' HD11 ' A' ' 16' ' ' LEU . . . -40.98 -33.93 0.36 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.321 179.964 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.5 m -60.72 -64.46 0.95 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.449 1.093 . . . . 0.0 110.391 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 1.2 tp10 -42.09 -58.89 1.94 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 110.28 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 42' ' ' TYR . . . . . 0.794 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 25.6 t80 -40.49 -48.21 2.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.105 . . . . 0.0 111.048 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . 0.781 HD12 HD13 ' A' ' 16' ' ' LEU . 17.8 mt -75.64 -54.21 7.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.55 1.156 . . . . 0.0 109.323 179.956 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 0.404 ' C ' ' O ' ' A' ' 43' ' ' LEU . 8.0 mt -40.34 -48.07 2.62 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.113 . . . . 0.0 109.314 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 45' ' ' THR . . . . . 0.418 ' O ' ' N ' ' A' ' 47' ' ' PRO . 17.2 p -61.0 -53.51 56.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 110.362 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 46' ' ' HIS . . . . . 0.569 ' HB2' ' CE1' ' A' ' 25' ' ' HIS . 61.9 t60 -38.3 98.98 0.18 Allowed Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 109.562 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 47' ' ' PRO . . . . . 0.418 ' N ' ' O ' ' A' ' 45' ' ' THR . 18.3 Cg_endo . . . . . 0 C--N 1.36 1.176 0 O-C-N 124.503 1.791 . . . . 0.0 110.999 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.977 0 N-CA-C 111.024 -0.831 . . . . 0.0 111.024 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 19.5 m -80.61 151.69 28.92 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.483 0.755 . . . . 0.0 109.998 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 87.8 p -135.86 85.64 2.17 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.485 1.116 . . . . 0.0 109.97 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 58.46 -160.54 13.48 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.556 1.16 . . . . 0.0 110.991 179.991 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.1 t 61.78 99.15 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 0.766 . . . . 0.0 110.005 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 16.3 m -130.11 146.74 51.78 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.483 1.114 . . . . 0.0 109.988 -179.967 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -145.75 -176.51 19.72 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.477 1.11 . . . . 0.0 110.997 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.659 HG22 ' H ' ' A' ' 9' ' ' ASN . 1.4 p -64.01 -164.71 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.534 0.784 . . . . 0.0 109.256 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . 0.659 ' H ' HG22 ' A' ' 8' ' ' VAL . 2.1 t-20 -130.91 126.64 36.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.448 1.093 . . . . 0.0 109.359 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 8.4 pt20 -68.24 -33.89 75.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 110.294 -179.953 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . 0.419 ' NE2' ' HG3' ' A' ' 15' ' ' GLN . 0.0 OUTLIER -41.17 -72.05 0.07 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 0.0 110.25 -179.998 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . 0.777 ' CB ' HD21 ' A' ' 30' ' ' LEU . 1.0 OUTLIER -51.0 -48.32 61.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.522 1.139 . . . . 0.0 110.311 -179.989 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.441 HD11 ' HG3' ' A' ' 23' ' ' ARG . 4.4 tp -44.34 -68.07 0.23 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.128 . . . . 0.0 109.287 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 3.1 mm-40 -55.37 -52.45 63.5 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.532 1.145 . . . . 0.0 110.292 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . 0.419 ' HG3' ' NE2' ' A' ' 11' ' ' GLN . 2.3 mm-40 -42.66 -53.41 4.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.126 . . . . 0.0 110.29 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.874 HD11 ' HB1' ' A' ' 39' ' ' ALA . 21.6 mt -70.5 -60.35 2.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.138 . . . . 0.0 109.33 179.953 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . 0.401 ' C ' ' O ' ' A' ' 16' ' ' LEU . 1.6 mmm -37.76 -41.37 0.5 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 0.0 110.996 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -54.84 -52.31 63.15 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.123 . . . . 0.0 109.278 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . 0.432 ' N ' ' O ' ' A' ' 16' ' ' LEU . 60.3 mtp -44.69 -29.07 0.7 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 0.0 111.032 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 116.9 67.37 0.38 Allowed Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.535 1.147 . . . . 0.0 111.019 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . 0.773 ' CG ' HD22 ' A' ' 43' ' ' LEU . 10.4 m-85 -135.92 174.41 10.64 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 0.751 . . . . 0.0 111.002 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 67.1 p -95.23 130.82 41.82 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.564 1.165 . . . . 0.0 110.387 -179.958 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.441 ' HG3' HD11 ' A' ' 13' ' ' LEU . 40.6 ttt180 -50.41 -40.22 49.46 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.534 1.146 . . . . 0.0 110.302 -179.96 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -50.32 -63.39 1.13 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.555 1.159 . . . . 0.0 110.311 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' HIS . . . . . 0.795 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 5.8 t-80 -62.21 -49.68 74.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 109.559 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -45.53 -50.42 12.94 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 109.266 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . 0.626 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -57.76 -60.17 4.09 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 111.019 179.999 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.1 tp10 -53.94 -41.5 67.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.514 1.134 . . . . 0.0 110.338 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.828 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -48.91 -69.12 0.13 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 0.0 109.294 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.777 HD21 ' CB ' ' A' ' 12' ' ' GLN . 2.6 mt -44.94 -63.05 1.0 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.45 1.094 . . . . 0.0 109.305 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.626 HD12 ' O ' ' A' ' 27' ' ' MET . 1.2 mt -40.53 -59.01 1.44 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.116 . . . . 0.0 109.319 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.5 m-80 -54.42 -56.78 15.23 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 109.328 179.937 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . 0.408 ' CG2' ' HB3' ' A' ' 38' ' ' GLN . 34.1 p -68.94 -166.25 0.08 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 0.0 110.389 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 1.2 t -137.9 -46.28 0.53 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 0.0 110.003 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 35.6 p -100.85 178.22 4.75 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.461 1.101 . . . . 0.0 110.366 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 36' ' ' MET . . . . . 0.477 ' O ' ' HB3' ' A' ' 39' ' ' ALA . 2.8 ttt -69.55 -55.41 10.22 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 0.0 111.0 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 3.4 mm-40 -42.7 -58.81 2.17 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 110.299 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 38' ' ' GLN . . . . . 0.408 ' HB3' ' CG2' ' A' ' 33' ' ' THR . 65.0 mt-30 -43.33 -54.36 4.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 110.361 179.941 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . 0.874 ' HB1' HD11 ' A' ' 16' ' ' LEU . . . -40.76 -55.36 2.44 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.462 1.101 . . . . 0.0 109.279 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 2.5 m -46.54 -58.41 3.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.452 1.095 . . . . 0.0 110.394 -179.959 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . 0.768 ' O ' HG23 ' A' ' 45' ' ' THR . 1.5 tp10 -46.68 -60.52 2.34 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.116 . . . . 0.0 110.324 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 42' ' ' TYR . . . . . 0.828 ' CD1' ' HB2' ' A' ' 29' ' ' ALA . 49.0 t80 -41.75 -54.24 3.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 111.019 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . 0.773 HD22 ' CG ' ' A' ' 21' ' ' PHE . 7.6 mt -64.86 -41.05 96.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 109.368 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 6.5 mt -57.07 -52.64 64.48 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 109.305 179.946 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 45' ' ' THR . . . . . 0.768 HG23 ' O ' ' A' ' 41' ' ' GLU . 31.2 p -60.19 -44.51 95.03 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 110.411 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 46' ' ' HIS . . . . . 0.542 ' HB2' ' CE1' ' A' ' 25' ' ' HIS . 39.5 m170 -126.04 90.82 49.42 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 109.569 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 47' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.359 1.131 0 O-C-N 124.469 1.773 . . . . 0.0 110.979 179.986 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.979 0 N-CA-C 110.99 -0.844 . . . . 0.0 110.99 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 34.0 m -155.86 94.65 1.57 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.471 0.748 . . . . 0.0 110.011 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 91.4 p -77.45 148.92 35.16 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.541 1.151 . . . . 0.0 110.007 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 54.67 100.08 0.01 OUTLIER Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.484 1.115 . . . . 0.0 111.003 -179.968 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 78.2 p -139.7 142.92 36.85 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 0.763 . . . . 0.0 109.982 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 66.6 m -149.71 140.63 22.83 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 0.0 110.007 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 62.75 126.42 0.01 OUTLIER Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.55 1.156 . . . . 0.0 111.015 -179.954 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.668 HG22 ' H ' ' A' ' 9' ' ' ASN . 1.4 p -104.22 -167.55 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.471 0.747 . . . . 0.0 109.283 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . 0.668 ' H ' HG22 ' A' ' 8' ' ' VAL . 5.1 t-20 -123.0 116.83 24.19 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 109.314 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 9.1 pt20 -55.88 -40.5 73.06 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 110.283 -179.968 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . 0.419 ' NE2' ' HG3' ' A' ' 15' ' ' GLN . 0.0 OUTLIER -38.92 -72.12 0.07 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.113 . . . . 0.0 110.265 -179.993 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . 0.829 ' HB2' HD11 ' A' ' 30' ' ' LEU . 1.2 mp0 -48.44 -42.21 31.72 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.537 1.148 . . . . 0.0 110.292 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.527 HD11 ' HG3' ' A' ' 23' ' ' ARG . 0.4 OUTLIER -58.92 -68.78 0.23 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 1.112 . . . . 0.0 109.303 -179.994 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 1.8 tm0? -51.89 -47.36 64.59 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.493 1.12 . . . . 0.0 110.254 -179.962 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . 0.419 ' HG3' ' NE2' ' A' ' 11' ' ' GLN . 68.2 mm-40 -47.12 -52.17 16.07 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.128 . . . . 0.0 110.254 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.946 HD13 ' CD1' ' A' ' 43' ' ' LEU . 25.8 mt -70.65 -57.36 4.79 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.535 1.147 . . . . 0.0 109.313 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 2.1 mmm -39.27 -35.13 0.23 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 110.968 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 8.4 t0 -63.28 -51.86 64.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 109.281 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . 0.44 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.3 OUTLIER -47.09 -32.4 4.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 0.0 111.009 -179.992 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 119.55 67.46 0.3 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.465 1.103 . . . . 0.0 110.991 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . 0.769 ' CG ' HD22 ' A' ' 43' ' ' LEU . 8.0 m-85 -136.56 163.69 29.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 0.762 . . . . 0.0 110.989 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 10.3 p -86.12 133.91 33.84 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 110.398 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.527 ' HG3' HD11 ' A' ' 13' ' ' LEU . 57.8 ttt85 -47.59 -53.27 15.11 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 110.325 179.954 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -38.89 -67.55 0.21 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 110.306 -179.968 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' HIS . . . . . 0.796 ' CE1' ' CE1' ' A' ' 42' ' ' TYR . 2.2 t-80 -55.01 -51.42 66.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 109.61 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -43.44 -49.23 7.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 0.0 109.271 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . 0.424 ' HE2' ' O ' ' A' ' 27' ' ' MET . 0.0 OUTLIER -61.01 -59.78 4.83 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.506 1.129 . . . . 0.0 111.018 179.974 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.5 tp10 -53.15 -35.67 60.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 110.322 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.521 ' HB2' ' CD1' ' A' ' 42' ' ' TYR . . . -57.86 -69.3 0.18 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.529 1.143 . . . . 0.0 109.26 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.829 HD11 ' HB2' ' A' ' 12' ' ' GLN . 9.7 mt -43.62 -59.87 2.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.312 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 5.8 mt -43.25 -63.53 0.8 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 0.0 109.327 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 32' ' ' ASN . . . . . . . . . . . . . 1.6 m-80 -52.3 -55.19 23.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.301 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . 0.446 ' HB ' ' CB ' ' A' ' 38' ' ' GLN . 63.1 p -78.91 -156.21 0.1 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 110.359 -179.958 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -143.93 -46.76 0.27 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 110.02 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 35' ' ' THR . . . . . . . . . . . . . 50.1 p -118.29 177.5 4.78 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 0.0 110.388 -179.974 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 36' ' ' MET . . . . . 0.403 ' O ' ' C ' ' A' ' 37' ' ' GLU . 0.4 OUTLIER -62.16 -54.26 43.59 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 110.999 -179.96 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . 0.403 ' C ' ' O ' ' A' ' 36' ' ' MET . 0.0 OUTLIER -38.7 -40.62 0.62 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 1.135 . . . . 0.0 110.334 179.959 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 38' ' ' GLN . . . . . 0.446 ' CB ' ' HB ' ' A' ' 33' ' ' THR . 51.7 mt-30 -82.95 -49.05 10.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.461 1.1 . . . . 0.0 110.323 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . 0.571 ' HB1' HD11 ' A' ' 16' ' ' LEU . . . -48.29 -51.26 26.67 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.332 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 40' ' ' THR . . . . . 0.417 HG22 HD11 ' A' ' 44' ' ' LEU . 2.5 m -45.75 -59.71 2.63 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.118 . . . . 0.0 110.38 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . 0.726 ' O ' HG23 ' A' ' 45' ' ' THR . 8.1 tt0 -43.71 -63.37 0.86 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.439 1.087 . . . . 0.0 110.339 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 42' ' ' TYR . . . . . 0.796 ' CE1' ' CE1' ' A' ' 25' ' ' HIS . 43.1 t80 -39.18 -57.44 1.33 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 110.996 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . 0.946 ' CD1' HD13 ' A' ' 16' ' ' LEU . 5.2 mt -62.92 -42.85 99.93 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.45 1.094 . . . . 0.0 109.334 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 0.417 HD11 HG22 ' A' ' 40' ' ' THR . 30.9 mt -55.32 -53.3 57.86 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.5 1.125 . . . . 0.0 109.241 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 45' ' ' THR . . . . . 0.726 HG23 ' O ' ' A' ' 41' ' ' GLU . 32.2 p -60.54 -36.82 79.36 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 110.44 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 46' ' ' HIS . . . . . 0.57 ' HB2' ' CE1' ' A' ' 25' ' ' HIS . 48.7 m80 -134.09 90.33 26.42 Favored Pre-proline 0 C--N 1.324 -0.5 0 O-C-N 124.53 1.143 . . . . 0.0 109.585 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 47' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.361 1.192 0 O-C-N 124.452 1.764 . . . . 0.0 110.939 -179.971 . . . . . . . . 0 0 . 1 stop_ save_