data_2dnx_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 2dnx _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 ' 11' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' PHE . . . . . 0.702 ' CD2' ' CD2' ' A' ' 74' ' ' LEU . 32.7 t80 -45.57 -45.07 13.35 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.52 1.138 . . . . 0.0 111.0 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -69.74 -32.64 71.29 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.46 1.1 . . . . 0.0 110.028 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 45.1 m -73.38 -37.56 65.97 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.113 . . . . 0.0 109.997 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 45.4 mt -75.35 -51.16 21.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.538 1.149 . . . . 0.0 109.273 -179.959 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' ILE . . . . . 0.54 ' CD1' ' CE1' ' A' ' 12' ' ' PHE . 0.4 OUTLIER -46.14 -66.35 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.494 1.121 . . . . 0.0 109.282 -179.997 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 15.4 mt-30 -40.3 -47.51 2.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.0 110.295 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 27.4 m -62.67 -46.02 90.09 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.516 1.135 . . . . 0.0 110.387 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 28.5 m -56.38 -52.11 65.81 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.112 . . . . 0.0 108.252 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 18.0 t -49.25 -55.13 13.61 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.461 1.101 . . . . 0.0 109.964 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -50.37 -59.16 7.99 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.524 1.14 . . . . 0.0 111.03 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . 0.501 ' OD1' ' CD2' ' A' ' 63' ' ' LEU . 58.3 m-20 -41.16 -56.07 2.46 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 0.755 . . . . 0.0 109.277 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 54.1 mt -45.33 -60.58 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.111 . . . . 0.0 109.27 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 36.6 mm-40 -41.97 -61.68 1.08 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 0.0 110.275 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' ARG . . . . . 0.462 ' HB3' ' CD1' ' A' ' 63' ' ' LEU . 2.7 mpt_? -46.95 -58.31 4.09 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.463 1.102 . . . . 0.0 110.287 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.471 ' HA ' ' CG2' ' A' ' 60' ' ' THR . 17.7 mt -43.49 -49.94 1.47 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.548 1.155 . . . . 0.0 109.303 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -68.52 -31.87 71.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.992 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' GLN . . . . . 0.448 ' N ' ' O ' ' A' ' 25' ' ' ARG . 9.2 mt-30 -66.55 -65.61 0.66 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 110.33 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.446 ' CB ' ' OG1' ' A' ' 60' ' ' THR . . . -47.68 -41.92 23.66 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.538 1.149 . . . . 0.0 109.27 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' THR . . . . . 0.46 ' CG2' HG21 ' A' ' 110' ' ' VAL . 1.8 m -59.4 -29.55 67.81 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 0.0 110.395 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . 0.422 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -77.88 -38.11 46.61 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.436 1.085 . . . . 0.0 109.255 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 32' ' ' GLN . . . . . 0.456 ' HB3' ' CD1' ' A' ' 56' ' ' LEU . 0.3 OUTLIER -62.34 -39.36 92.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.49 1.118 . . . . 0.0 110.341 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.478 HG22 ' CE ' ' A' ' 37' ' ' MET . 2.6 mt -62.3 -42.27 94.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.538 1.149 . . . . 0.0 109.324 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 19.5 mttm -70.7 -43.76 68.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 0.0 109.283 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 18.0 m-80 -64.95 -44.42 89.49 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.521 1.138 . . . . 0.0 109.262 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.434 ' CB ' HD21 ' A' ' 53' ' ' LEU . 53.7 mt -70.85 -28.54 64.67 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.115 . . . . 0.0 109.313 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 37' ' ' MET . . . . . 0.478 ' CE ' HG22 ' A' ' 33' ' ' ILE . 2.8 ttm -50.48 -66.67 0.35 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 111.025 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.99 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 1.2 t-20 . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 53' ' ' LEU . . . . . 0.434 HD21 ' CB ' ' A' ' 36' ' ' LEU . 50.2 mt -49.58 -67.92 0.22 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.557 1.161 . . . . 0.0 109.271 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 54' ' ' GLN . . . . . 0.419 ' O ' ' N ' ' A' ' 57' ' ' GLN . 93.4 mt-30 -43.36 -61.35 1.38 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.108 . . . . 0.0 110.242 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -44.08 -46.41 8.56 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.46 1.1 . . . . 0.0 110.304 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 56' ' ' LEU . . . . . 0.456 ' CD1' ' HB3' ' A' ' 32' ' ' GLN . 6.7 mt -67.3 -35.98 80.57 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.124 . . . . 0.0 109.288 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 57' ' ' GLN . . . . . 0.419 ' N ' ' O ' ' A' ' 54' ' ' GLN . 36.7 mt-30 -67.36 -66.3 0.58 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.548 1.155 . . . . 0.0 110.295 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 57.8 t60 -44.4 -59.73 2.27 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 109.583 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 6.1 t -38.94 -60.49 0.85 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 110.003 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 60' ' ' THR . . . . . 0.471 ' CG2' ' HA ' ' A' ' 26' ' ' ILE . 25.3 m -54.67 -44.68 73.52 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.511 1.132 . . . . 0.0 110.365 -179.951 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 4.8 t30 -44.96 -65.67 0.5 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 109.304 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 62' ' ' GLN . . . . . 0.49 ' HA ' ' CE ' ' A' ' 65' ' ' LYS . 9.9 mt-30 -53.42 -53.05 56.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 110.31 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 63' ' ' LEU . . . . . 0.501 ' CD2' ' OD1' ' A' ' 22' ' ' ASN . 4.1 mt -39.45 -45.71 1.56 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.443 1.089 . . . . 0.0 109.343 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -67.12 -46.83 72.97 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 109.253 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . 0.49 ' CE ' ' HA ' ' A' ' 62' ' ' GLN . 0.6 OUTLIER -46.87 -41.22 15.42 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.5 1.125 . . . . 0.0 109.265 179.989 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 -70.83 -51.81 24.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.128 . . . . 0.0 110.321 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 1.7 m -43.87 -55.18 4.72 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 0.0 110.406 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -57.11 -40.84 77.86 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.456 1.098 . . . . 0.0 109.334 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -63.23 -44.87 94.02 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.474 1.109 . . . . 0.0 110.275 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 66.7 mt -66.01 -51.71 55.88 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 109.321 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 53.3 mt -49.63 -23.68 1.82 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 25.5 mttt -85.42 -41.42 15.44 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 109.29 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 73' ' ' GLU . . . . . . . . . . . . . 5.7 pt-20 -72.34 -24.25 61.27 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.516 1.135 . . . . 0.0 110.327 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 74' ' ' LEU . . . . . 0.702 ' CD2' ' CD2' ' A' ' 12' ' ' PHE . 0.5 OUTLIER -64.29 -67.41 0.43 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.128 . . . . 0.0 109.3 179.995 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -55.0 -25.71 39.21 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.505 1.128 . . . . 0.0 110.99 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -61.59 -40.31 94.34 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.542 0.789 . . . . 0.0 110.012 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 54.2 mt -47.03 157.31 0.49 Allowed Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 0.0 109.31 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.9 -178.68 4.3 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.508 1.794 . . . . 0.0 111.023 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -117.48 148.84 43.68 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.121 . . . . 0.0 109.273 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 167.23 27.5 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.532 1.806 . . . . 0.0 110.978 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -68.79 -32.91 72.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 109.321 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 2.1 m -82.29 137.47 34.82 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.108 . . . . 0.0 109.979 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 40.1 m -78.55 -19.48 52.75 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.549 1.156 . . . . 0.0 110.409 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -65.19 -41.35 94.65 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.525 1.141 . . . . 0.0 110.016 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 56.7 mm-40 -77.01 -23.42 52.21 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.475 1.109 . . . . 0.0 110.327 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 70.7 mt-30 -63.62 -51.26 66.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.424 1.077 . . . . 0.0 110.327 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.72 -53.29 49.52 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.473 1.108 . . . . 0.0 110.331 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 84.8 mm-40 -50.14 -29.48 9.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 0.0 110.282 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 18.7 mt-30 -71.61 -65.85 0.71 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.475 1.109 . . . . 0.0 110.285 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 19.1 ptp180 -57.24 -39.56 75.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.487 1.117 . . . . 0.0 110.278 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 52.5 mt -54.23 -47.29 72.35 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 109.303 -179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 8.8 mm100 -61.09 -51.98 66.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.145 . . . . 0.0 110.339 179.938 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -56.07 -45.68 79.25 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.137 . . . . 0.0 109.321 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 23.3 mm-40 -46.77 -50.78 17.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.141 . . . . 0.0 110.31 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.13 -47.62 79.24 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.509 1.131 . . . . 0.0 110.302 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 96' ' ' LEU . . . . . 0.455 ' CD1' HD12 ' A' ' 16' ' ' ILE . 26.0 mt -48.29 -55.61 10.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.566 1.166 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 35.7 mmm -49.96 -49.15 51.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.46 1.1 . . . . 0.0 110.979 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -62.59 -60.84 2.95 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 109.314 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 2.5 m-20 -43.12 -57.35 2.96 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.492 1.12 . . . . 0.0 109.345 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 30.8 t80 -48.64 -44.21 37.2 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.521 1.138 . . . . 0.0 110.957 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 101' ' ' SER . . . . . 0.432 ' O ' ' N ' ' A' ' 104' ' ' LEU . 0.1 OUTLIER -58.7 -59.29 5.64 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 110.014 -179.988 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -43.37 -36.89 2.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 0.0 109.338 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -76.29 -42.67 44.56 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.556 1.16 . . . . 0.0 109.3 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . 0.432 ' N ' ' O ' ' A' ' 101' ' ' SER . 10.8 tp -56.09 -60.28 3.72 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.533 1.146 . . . . 0.0 109.253 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 32.9 t-20 -42.94 -48.07 5.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.35 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -47.01 -58.67 3.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.452 1.095 . . . . 0.0 109.267 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 107' ' ' PHE . . . . . . . . . . . . . 6.5 t80 -51.66 -43.58 62.74 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.544 1.153 . . . . 0.0 110.987 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 108' ' ' GLN . . . . . 0.432 ' O ' ' N ' ' A' ' 111' ' ' GLN . 20.8 mt-30 -57.76 -65.71 0.59 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.527 1.142 . . . . 0.0 110.316 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -46.89 -25.32 0.75 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.307 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 110' ' ' VAL . . . . . 0.46 HG21 ' CG2' ' A' ' 30' ' ' THR . 26.0 t -83.29 -41.83 17.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.476 1.11 . . . . 0.0 109.28 -179.945 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 111' ' ' GLN . . . . . 0.432 ' N ' ' O ' ' A' ' 108' ' ' GLN . 2.1 pt20 -55.72 -38.81 70.24 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 110.294 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.72 -57.24 11.68 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.486 1.116 . . . . 0.0 110.322 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -49.86 -45.48 50.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.12 . . . . 0.0 110.266 -179.946 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 114' ' ' VAL . . . . . . . . . . . . . 73.8 t -59.96 -56.66 15.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 109.322 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -49.17 -39.0 27.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.13 . . . . 0.0 110.004 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -58.48 -47.72 83.12 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.494 1.121 . . . . 0.0 110.278 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 10.0 mmmt -58.49 -37.22 75.11 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 0.0 109.294 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 3.4 mm-40 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.441 1.088 . . . . 0.0 110.307 -179.972 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . 0.439 ' O ' ' N ' ' A' ' 14' ' ' SER . 28.0 t70 . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' PHE . . . . . 0.668 ' CE1' ' CD1' ' A' ' 16' ' ' ILE . 27.6 t80 -34.59 -61.64 0.38 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 111.05 179.946 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 18.0 t -50.6 -46.26 57.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 0.0 110.024 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' SER . . . . . 0.439 ' N ' ' O ' ' A' ' 11' ' ' ASP . 54.8 m -58.53 -35.5 72.39 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.501 1.126 . . . . 0.0 109.977 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . 0.451 ' CD1' HD13 ' A' ' 77' ' ' LEU . 20.8 mt -80.0 -34.74 15.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 0.0 109.28 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' ILE . . . . . 0.668 ' CD1' ' CE1' ' A' ' 12' ' ' PHE . 5.1 mm -54.2 -64.52 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.522 1.139 . . . . 0.0 109.307 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -45.2 -54.87 6.39 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.13 . . . . 0.0 110.351 179.986 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 30.9 m -54.67 -38.67 67.23 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.142 . . . . 0.0 110.353 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 23.0 m -65.64 -53.05 46.85 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 108.315 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 31.4 t -56.13 -60.99 2.71 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.511 1.132 . . . . 0.0 110.007 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -45.31 -55.27 6.82 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.476 1.11 . . . . 0.0 111.004 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 22.7 m-20 -49.97 -55.7 13.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 0.762 . . . . 0.0 109.327 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . 0.405 HD12 ' N ' ' A' ' 100' ' ' PHE . 30.3 mt -43.72 -57.01 0.66 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 109.314 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 69.6 mt-30 -45.31 -61.83 1.51 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 110.288 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' ARG . . . . . 0.435 ' O ' ' N ' ' A' ' 28' ' ' GLN . 1.3 mpt_? -43.29 -58.87 2.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 110.331 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 17.4 mt -43.92 -49.36 1.85 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.487 1.117 . . . . 0.0 109.313 179.946 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -69.66 -31.34 69.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.553 1.158 . . . . 0.0 110.032 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' GLN . . . . . 0.435 ' N ' ' O ' ' A' ' 25' ' ' ARG . 10.8 mt-30 -67.04 -65.42 0.68 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.1 . . . . 0.0 110.249 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -48.1 -40.6 23.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.297 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 2.0 m -61.25 -29.09 69.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.537 1.148 . . . . 0.0 110.399 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . 0.413 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -79.1 -39.29 34.1 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.555 1.159 . . . . 0.0 109.313 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -60.8 -36.27 78.6 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.46 1.1 . . . . 0.0 110.318 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.466 HG21 ' CE ' ' A' ' 37' ' ' MET . 3.7 mt -66.14 -45.92 89.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.452 1.095 . . . . 0.0 109.288 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 21.6 mttm -67.37 -36.2 80.87 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 0.0 109.303 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 3.4 m120 -73.15 -43.11 62.01 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.523 1.14 . . . . 0.0 109.287 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . . . . . . . . . 57.0 mt -75.26 -14.52 60.52 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.498 1.124 . . . . 0.0 109.273 -179.972 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 37' ' ' MET . . . . . 0.466 ' CE ' HG21 ' A' ' 33' ' ' ILE . 4.0 ttm -62.78 -63.67 1.15 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 1.132 . . . . 0.0 111.015 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.511 1.132 . . . . 0.0 109.967 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 1.9 t-20 . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 53' ' ' LEU . . . . . . . . . . . . . 57.5 mt -47.57 -60.27 2.66 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 109.302 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 54' ' ' GLN . . . . . 0.408 ' O ' ' C ' ' A' ' 55' ' ' GLN . 4.6 mm100 -51.74 -70.14 0.09 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 110.302 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . 0.408 ' C ' ' O ' ' A' ' 54' ' ' GLN . 0.9 OUTLIER -38.24 -50.15 1.42 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.123 . . . . 0.0 110.313 -179.995 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 2.0 mt -55.35 -51.52 66.51 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.451 1.095 . . . . 0.0 109.296 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 57' ' ' GLN . . . . . 0.405 ' N ' ' O ' ' A' ' 54' ' ' GLN . 67.3 mt-30 -52.26 -67.53 0.24 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.466 1.104 . . . . 0.0 110.267 -179.954 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 58' ' ' HIS . . . . . 0.498 ' NE2' ' NE2' ' A' ' 62' ' ' GLN . 6.6 t60 -41.82 -57.52 2.33 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.486 1.117 . . . . 0.0 109.641 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -39.1 -58.18 1.18 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 109.982 179.959 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 60' ' ' THR . . . . . . . . . . . . . 23.7 m -58.35 -45.71 87.66 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.432 1.082 . . . . 0.0 110.422 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -43.76 -62.44 1.1 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.463 1.102 . . . . 0.0 109.323 179.946 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 62' ' ' GLN . . . . . 0.498 ' NE2' ' NE2' ' A' ' 58' ' ' HIS . 1.8 mt-30 -52.52 -58.48 6.64 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 110.262 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 63' ' ' LEU . . . . . 0.419 ' C ' ' O ' ' A' ' 62' ' ' GLN . 9.4 mt -38.89 -54.3 1.65 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.485 1.116 . . . . 0.0 109.307 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -51.68 -57.18 9.94 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 109.324 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 4.1 mtmt -43.71 -45.62 7.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.134 . . . . 0.0 109.29 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -66.86 -50.05 63.76 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.53 1.144 . . . . 0.0 110.34 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 67' ' ' THR . . . . . 0.405 ' OG1' ' O ' ' A' ' 63' ' ' LEU . 1.4 m -49.33 -53.0 24.39 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.12 . . . . 0.0 110.396 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 45.1 t30 -56.79 -33.94 67.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 109.293 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 69' ' ' GLU . . . . . 0.4 ' O ' ' CG ' ' A' ' 72' ' ' LYS . 1.1 mt-10 -73.19 -26.06 61.01 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 1.105 . . . . 0.0 110.278 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 78.1 mt -86.85 -36.19 18.6 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 109.275 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 41.1 mt -63.04 -22.39 66.82 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 109.31 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . 0.434 ' HG3' ' N ' ' A' ' 73' ' ' GLU . 2.9 pttt -88.75 -42.8 11.72 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.535 1.147 . . . . 0.0 109.288 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 73' ' ' GLU . . . . . 0.434 ' N ' ' HG3' ' A' ' 72' ' ' LYS . 6.9 pt-20 -68.14 -29.08 67.9 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.411 1.069 . . . . 0.0 110.297 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 74' ' ' LEU . . . . . 0.433 HD11 ' CB ' ' A' ' 93' ' ' LYS . 1.1 mt -55.14 -69.02 0.14 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 0.0 109.325 179.955 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -59.36 -24.59 59.33 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.476 1.11 . . . . 0.0 111.013 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -59.87 -36.49 77.01 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.478 0.752 . . . . 0.0 110.005 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . 0.47 ' CD1' ' HA ' ' A' ' 12' ' ' PHE . 51.9 mt -50.06 156.83 1.24 Allowed Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 0.0 109.294 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 168.83 23.95 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.474 1.776 . . . . 0.0 110.964 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -109.56 144.0 28.97 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 109.318 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 165.14 31.97 Favored 'Trans proline' 0 C--N 1.359 1.113 0 O-C-N 124.496 1.788 . . . . 0.0 111.024 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -67.87 -32.35 72.79 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.558 1.162 . . . . 0.0 109.318 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -84.18 124.39 31.11 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.541 1.151 . . . . 0.0 109.993 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 70.7 m -65.42 -40.78 93.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 110.408 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -44.44 -33.41 1.68 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 109.999 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 51.7 mm-40 -83.6 -44.06 14.99 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.491 1.119 . . . . 0.0 110.283 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 69.3 mt-30 -43.58 -50.29 7.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.509 1.131 . . . . 0.0 110.307 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 87' ' ' ARG . . . . . 0.432 ' C ' ' N ' ' A' ' 89' ' ' GLN . 0.2 OUTLIER -67.63 -60.56 2.45 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.554 1.159 . . . . 0.0 110.318 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 74.8 mm-40 -40.92 -28.41 0.08 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 110.282 180.0 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 89' ' ' GLN . . . . . 0.432 ' N ' ' C ' ' A' ' 87' ' ' ARG . 3.1 mt-30 -74.96 -70.36 0.42 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 110.347 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 90' ' ' ARG . . . . . 0.419 ' O ' ' CG ' ' A' ' 94' ' ' GLU . 0.4 OUTLIER -51.9 -34.71 42.52 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 110.323 179.922 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 34.2 mt -54.52 -40.49 68.67 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.136 . . . . 0.0 109.35 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 13.9 mm100 -70.47 -68.12 0.45 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.54 1.15 . . . . 0.0 110.314 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 93' ' ' LYS . . . . . 0.433 ' CB ' HD11 ' A' ' 74' ' ' LEU . 1.4 pttm -46.57 -40.23 12.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.127 . . . . 0.0 109.305 179.967 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 94' ' ' GLU . . . . . 0.419 ' CG ' ' O ' ' A' ' 90' ' ' ARG . 7.8 mm-40 -49.42 -57.5 6.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.475 1.11 . . . . 0.0 110.269 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 4.6 mpt_? -58.0 -42.06 84.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 110.372 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 96' ' ' LEU . . . . . 0.469 ' CD1' HD13 ' A' ' 16' ' ' ILE . 0.9 OUTLIER -55.48 -45.41 76.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.271 179.989 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 51.6 mmm -57.81 -47.19 83.31 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.533 1.146 . . . . 0.0 111.038 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -69.67 -47.27 63.88 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.122 . . . . 0.0 109.29 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -58.22 -55.0 40.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.54 1.15 . . . . 0.0 109.283 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 100' ' ' PHE . . . . . 0.405 ' N ' HD12 ' A' ' 23' ' ' ILE . 26.6 t80 -49.66 -33.9 16.87 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.134 . . . . 0.0 110.989 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -68.1 -57.2 6.47 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.467 1.104 . . . . 0.0 110.03 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -46.94 -43.27 18.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.466 1.104 . . . . 0.0 109.275 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -70.54 -36.37 73.65 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.458 1.099 . . . . 0.0 109.311 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 10.2 tp -63.5 -61.46 2.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 0.0 109.287 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 20.8 t-20 -41.31 -47.2 3.43 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 109.318 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -48.14 -61.11 2.15 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 109.286 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 107' ' ' PHE . . . . . 0.419 ' O ' ' N ' ' A' ' 111' ' ' GLN . 6.3 t80 -49.08 -47.29 45.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 111.018 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 108' ' ' GLN . . . . . 0.401 ' O ' ' N ' ' A' ' 111' ' ' GLN . 13.0 mt-30 -55.79 -61.23 2.5 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 0.0 110.335 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -52.37 -21.56 3.72 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.54 1.15 . . . . 0.0 109.3 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 110' ' ' VAL . . . . . 0.503 ' O ' ' CG2' ' A' ' 114' ' ' VAL . 55.3 t -88.78 -31.44 5.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.528 1.143 . . . . 0.0 109.322 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 111' ' ' GLN . . . . . 0.419 ' N ' ' O ' ' A' ' 107' ' ' PHE . 1.0 OUTLIER -70.67 -34.57 72.14 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 110.275 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -78.62 -30.54 46.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.474 1.109 . . . . 0.0 110.289 -179.966 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.25 -31.87 43.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 110.272 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 114' ' ' VAL . . . . . 0.503 ' CG2' ' O ' ' A' ' 110' ' ' VAL . 41.2 t -67.3 -52.81 38.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.491 1.12 . . . . 0.0 109.303 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 6.5 m -51.48 -50.64 59.47 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 109.978 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 10.3 mt-10 -50.74 -40.12 53.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 110.267 -179.949 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.58 -58.95 6.09 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.425 1.078 . . . . 0.0 109.32 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 3.9 mm-40 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 110.271 -179.986 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . 0.444 ' O ' ' N ' ' A' ' 14' ' ' SER . 19.6 m-20 . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' PHE . . . . . 0.705 ' CE2' ' CD2' ' A' ' 74' ' ' LEU . 23.0 t80 -43.97 -48.91 8.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 111.025 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 2.9 t -67.03 -28.58 68.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 110.011 179.928 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' SER . . . . . 0.444 ' N ' ' O ' ' A' ' 11' ' ' ASP . 49.6 m -77.35 -36.66 53.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.541 1.151 . . . . 0.0 109.974 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 47.5 mt -75.46 -39.79 41.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 0.0 109.324 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' ILE . . . . . 0.457 ' O ' ' N ' ' A' ' 19' ' ' CYS . 0.8 OUTLIER -64.76 -62.19 1.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.128 . . . . 0.0 109.295 -179.974 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' GLN . . . . . 0.473 ' CG ' ' N ' ' A' ' 18' ' ' THR . 9.7 pt20 -42.45 -45.27 4.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 110.293 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' THR . . . . . 0.473 ' N ' ' CG ' ' A' ' 17' ' ' GLN . 48.3 m -62.54 -37.4 85.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.461 1.101 . . . . 0.0 110.392 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' CYS . . . . . 0.457 ' N ' ' O ' ' A' ' 16' ' ' ILE . 19.6 m -68.74 -59.82 2.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.446 1.091 . . . . 0.0 108.294 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 7.1 t -45.77 -36.93 5.48 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 0.0 109.99 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -70.59 -54.96 9.1 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.474 1.109 . . . . 0.0 111.007 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 64.7 m-20 -50.97 -56.15 13.85 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.464 0.743 . . . . 0.0 109.259 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 43.5 mt -40.0 -60.28 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 109.316 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -42.45 -61.72 1.14 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.511 1.132 . . . . 0.0 110.306 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -46.66 -55.59 7.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 110.305 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 18.5 mt -43.43 -50.87 1.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 0.0 109.315 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -67.98 -35.04 77.69 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 0.0 110.013 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' GLN . . . . . 0.419 ' O ' ' N ' ' A' ' 31' ' ' ALA . 14.9 mt-30 -61.59 -65.12 0.74 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 110.293 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -48.11 -40.72 24.39 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 109.305 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' THR . . . . . 0.46 ' CG2' HG22 ' A' ' 110' ' ' VAL . 1.8 m -60.97 -28.68 69.17 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.54 1.15 . . . . 0.0 110.425 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . 0.419 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -79.05 -38.86 35.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 0.0 109.278 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 32' ' ' GLN . . . . . 0.414 ' NE2' HD22 ' A' ' 56' ' ' LEU . 0.2 OUTLIER -59.98 -38.09 81.53 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.552 1.157 . . . . 0.0 110.35 179.978 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.454 HG23 ' CE ' ' A' ' 37' ' ' MET . 2.6 mt -65.13 -47.12 88.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 109.324 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 22.0 mttm -67.38 -34.25 76.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.14 . . . . 0.0 109.321 179.959 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 35.0 t-20 -73.89 -39.18 64.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.267 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . . . . . . . . . 40.0 mt -78.52 -23.69 46.15 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.533 1.146 . . . . 0.0 109.237 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 37' ' ' MET . . . . . 0.454 ' CE ' HG23 ' A' ' 33' ' ' ILE . 3.5 ttm -54.68 -50.03 69.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 110.965 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.494 1.121 . . . . 0.0 109.975 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 5.4 t-20 . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 53' ' ' LEU . . . . . . . . . . . . . 27.5 mt -51.98 -61.02 2.52 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 109.303 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -48.02 -62.95 1.21 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 110.32 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -43.34 -50.96 6.6 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.471 1.107 . . . . 0.0 110.306 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 56' ' ' LEU . . . . . 0.414 HD22 ' NE2' ' A' ' 32' ' ' GLN . 3.5 mt -52.1 -56.35 14.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.317 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 57.2 mt-30 -45.41 -64.43 0.72 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.122 . . . . 0.0 110.283 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 58' ' ' HIS . . . . . 0.434 ' O ' ' N ' ' A' ' 61' ' ' ASN . 6.8 t60 -51.58 -51.79 52.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 109.611 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -39.97 -46.12 2.01 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 109.959 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 60' ' ' THR . . . . . . . . . . . . . 92.0 m -74.5 -38.0 62.98 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.535 1.147 . . . . 0.0 110.413 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 61' ' ' ASN . . . . . 0.434 ' N ' ' O ' ' A' ' 58' ' ' HIS . 25.7 t30 -50.4 -53.94 25.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.32 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 62' ' ' GLN . . . . . 0.409 ' O ' ' C ' ' A' ' 63' ' ' LEU . 17.8 mm-40 -57.74 -61.18 2.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 110.293 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 63' ' ' LEU . . . . . 0.409 ' C ' ' O ' ' A' ' 62' ' ' GLN . 4.5 mt -38.98 -61.49 0.74 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.556 1.16 . . . . 0.0 109.331 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -42.09 -56.77 2.72 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.463 1.102 . . . . 0.0 109.319 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.76 -50.08 4.31 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.541 1.15 . . . . 0.0 109.29 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 2.3 mt-10 -61.11 -47.09 87.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 110.287 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 67' ' ' THR . . . . . 0.47 HG22 ' CD1' ' A' ' 100' ' ' PHE . 1.3 m -47.54 -57.37 5.49 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 110.373 -179.928 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 49.8 t-20 -49.21 -51.72 31.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.268 179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 6.2 mt-10 -55.15 -45.34 75.66 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.445 1.091 . . . . 0.0 110.263 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . 0.413 HD13 ' CG2' ' A' ' 18' ' ' THR . 81.4 mt -60.83 -49.59 76.85 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.114 . . . . 0.0 109.333 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 33.5 mt -53.13 -34.86 58.61 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.525 1.141 . . . . 0.0 109.336 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 4.2 mtpm? -64.39 -45.54 87.21 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.312 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 73' ' ' GLU . . . . . 0.427 ' O ' ' N ' ' A' ' 76' ' ' SER . 13.7 mt-10 -60.23 -51.5 69.29 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.468 1.105 . . . . 0.0 110.298 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 74' ' ' LEU . . . . . 0.705 ' CD2' ' CE2' ' A' ' 12' ' ' PHE . 1.7 mt -41.31 -63.06 0.74 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 0.0 109.331 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -61.28 -25.37 64.64 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.525 1.141 . . . . 0.0 111.0 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 76' ' ' SER . . . . . 0.427 ' N ' ' O ' ' A' ' 73' ' ' GLU . 0.3 OUTLIER -69.45 -40.72 77.02 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.54 0.788 . . . . 0.0 109.991 179.977 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . 0.465 ' CD1' ' HA ' ' A' ' 12' ' ' PHE . 59.4 mt -50.45 154.02 2.39 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 109.328 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 -163.29 0.18 Allowed 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.5 1.79 . . . . 0.0 111.006 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.5 mt -131.64 149.28 73.02 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 0.0 109.346 179.919 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.97 161.65 38.51 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.511 1.795 . . . . 0.0 111.026 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -66.61 -29.98 70.15 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 109.294 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -87.94 151.44 22.81 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 0.0 109.973 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 10.2 m -84.77 -41.56 16.03 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.537 1.148 . . . . 0.0 110.406 180.0 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -44.38 -34.23 1.93 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.132 . . . . 0.0 109.976 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 57.0 mm-40 -84.08 -39.76 19.14 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.555 1.159 . . . . 0.0 110.31 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 58.0 mt-30 -52.17 -40.71 61.85 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.463 1.102 . . . . 0.0 110.275 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.46 -57.88 4.32 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.126 . . . . 0.0 110.281 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 10.2 mm-40 -50.17 -28.09 6.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 110.295 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 19.0 mt-30 -73.28 -64.25 1.02 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 110.317 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 1.2 ptm180 -59.13 -36.84 75.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 0.0 110.282 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 36.9 mt -55.6 -53.39 57.1 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.279 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 19.6 mm100 -56.92 -45.06 82.96 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 110.309 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -57.59 -58.42 8.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.472 1.108 . . . . 0.0 109.285 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 6.0 mm-40 -41.11 -52.05 3.31 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 110.277 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -61.08 -47.19 87.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.556 1.16 . . . . 0.0 110.299 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 96' ' ' LEU . . . . . 0.466 HD12 ' CD1' ' A' ' 74' ' ' LEU . 51.8 mt -48.3 -47.43 36.61 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.48 1.112 . . . . 0.0 109.336 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 1.9 mtp -59.55 -58.6 7.88 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.462 1.101 . . . . 0.0 110.976 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -55.79 -53.2 59.55 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.46 1.1 . . . . 0.0 109.286 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 12.7 m-20 -51.66 -54.74 24.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 109.306 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 100' ' ' PHE . . . . . 0.47 ' CD1' HG22 ' A' ' 67' ' ' THR . 21.0 t80 -54.77 -41.22 70.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 110.988 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 101' ' ' SER . . . . . 0.421 ' O ' ' N ' ' A' ' 104' ' ' LEU . 0.1 OUTLIER -61.69 -55.53 29.44 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.522 1.139 . . . . 0.0 110.009 179.977 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -48.57 -35.98 14.56 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.45 1.094 . . . . 0.0 109.312 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -77.51 -32.21 53.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.448 1.092 . . . . 0.0 109.342 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . 0.421 ' N ' ' O ' ' A' ' 101' ' ' SER . 10.8 tp -69.39 -62.79 1.24 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.502 1.126 . . . . 0.0 109.284 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 66.3 t30 -43.11 -43.46 4.48 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 109.257 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -51.63 -53.59 36.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 109.308 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 107' ' ' PHE . . . . . . . . . . . . . 6.6 t80 -55.86 -43.62 77.3 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 111.005 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 108' ' ' GLN . . . . . 0.42 ' O ' ' N ' ' A' ' 111' ' ' GLN . 26.9 mt-30 -57.72 -65.02 0.7 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.453 1.095 . . . . 0.0 110.316 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -47.12 -25.13 0.8 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.466 1.103 . . . . 0.0 109.318 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 110' ' ' VAL . . . . . 0.46 HG22 ' CG2' ' A' ' 30' ' ' THR . 16.9 t -83.53 -41.79 17.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.554 1.159 . . . . 0.0 109.294 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 111' ' ' GLN . . . . . 0.42 ' N ' ' O ' ' A' ' 108' ' ' GLN . 2.1 pt20 -55.13 -38.47 68.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 110.317 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 1.4 tmt_? -65.22 -62.64 1.42 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 110.289 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -43.15 -47.58 6.22 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.545 1.153 . . . . 0.0 110.28 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 114' ' ' VAL . . . . . . . . . . . . . 38.7 t -55.56 -50.04 69.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.521 1.138 . . . . 0.0 109.263 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 6.6 m -51.2 -49.03 61.79 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 109.996 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -53.76 -43.56 69.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 110.287 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.62 -52.33 65.28 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 109.274 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 11.1 mm-40 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.46 1.1 . . . . 0.0 110.355 179.953 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 3.9 m-20 . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 109.297 -0.631 . . . . 0.0 109.297 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' PHE . . . . . 0.604 ' CD2' ' CD2' ' A' ' 74' ' ' LEU . 31.9 t80 -43.86 -48.62 8.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.458 1.099 . . . . 0.0 111.029 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -65.22 -33.68 76.56 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 109.993 179.958 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 40.3 m -72.2 -39.12 68.82 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.508 1.13 . . . . 0.0 110.034 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 43.0 mt -73.89 -45.07 50.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.467 1.105 . . . . 0.0 109.281 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' ILE . . . . . 0.566 HG13 ' CD1' ' A' ' 12' ' ' PHE . 0.4 OUTLIER -50.08 -65.96 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 0.0 109.296 179.99 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' GLN . . . . . 0.404 ' C ' ' O ' ' A' ' 16' ' ' ILE . 43.5 mt-30 -38.66 -53.46 1.62 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 110.313 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 28.2 m -56.51 -42.33 78.18 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.132 . . . . 0.0 110.378 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' CYS . . . . . 0.451 ' N ' ' O ' ' A' ' 16' ' ' ILE . 54.1 m -61.19 -57.68 11.44 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.549 1.155 . . . . 0.0 108.325 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 5.1 t -50.44 -55.07 17.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 109.984 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -52.11 -55.19 22.64 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.431 1.082 . . . . 0.0 110.961 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 71.8 m-20 -47.33 -52.37 16.63 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.492 0.76 . . . . 0.0 109.271 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 47.5 mt -47.48 -55.5 2.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.505 1.128 . . . . 0.0 109.295 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 73.6 mm-40 -47.44 -60.94 2.16 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.433 1.083 . . . . 0.0 110.291 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' ARG . . . . . 0.406 ' O ' ' N ' ' A' ' 28' ' ' GLN . 3.4 mpt_? -47.92 -55.31 10.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 110.277 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 81.2 mt -44.3 -48.94 2.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.14 . . . . 0.0 109.321 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -69.76 -33.22 72.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.448 1.093 . . . . 0.0 109.991 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' GLN . . . . . 0.406 ' N ' ' O ' ' A' ' 25' ' ' ARG . 6.7 mt-30 -61.96 -64.48 0.92 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 110.287 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.42 ' CB ' ' OG1' ' A' ' 60' ' ' THR . . . -48.7 -39.97 26.56 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.522 1.139 . . . . 0.0 109.296 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' THR . . . . . 0.449 ' CG2' HG21 ' A' ' 110' ' ' VAL . 1.8 m -61.97 -28.44 69.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.559 1.162 . . . . 0.0 110.399 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -80.02 -37.91 33.09 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.477 1.111 . . . . 0.0 109.304 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 32' ' ' GLN . . . . . 0.454 ' HB3' ' CD1' ' A' ' 56' ' ' LEU . 0.4 OUTLIER -62.48 -36.42 82.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 0.0 110.291 179.971 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.461 HG23 ' CE ' ' A' ' 37' ' ' MET . 2.8 mt -67.14 -45.17 87.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 18.8 mttm -68.27 -31.55 71.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.11 . . . . 0.0 109.307 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 39.9 t-20 -78.28 -41.26 34.46 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 1.15 . . . . 0.0 109.354 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.465 ' HB2' ' CD2' ' A' ' 53' ' ' LEU . 37.3 mt -77.0 -14.69 59.81 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.328 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 37' ' ' MET . . . . . 0.461 ' CE ' HG23 ' A' ' 33' ' ' ILE . 3.5 ttm -62.17 -69.63 0.24 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.466 1.104 . . . . 0.0 110.995 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 0.0 110.034 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 52' ' ' ASN . . . . . 0.485 ' O ' ' N ' ' A' ' 56' ' ' LEU . 1.2 m-20 . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 53' ' ' LEU . . . . . 0.465 ' CD2' ' HB2' ' A' ' 36' ' ' LEU . 47.4 mt -39.92 -49.83 2.46 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 109.333 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 70.2 mt-30 -70.27 -36.76 74.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 110.302 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . 0.462 ' N ' ' O ' ' A' ' 52' ' ' ASN . 1.0 OUTLIER -70.72 -17.25 62.82 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.119 . . . . 0.0 110.288 -179.969 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 56' ' ' LEU . . . . . 0.485 ' N ' ' O ' ' A' ' 52' ' ' ASN . 8.5 mt -93.4 -29.94 15.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.551 1.157 . . . . 0.0 109.315 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 69.8 mt-30 -71.84 -58.93 3.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 110.319 179.944 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 37.8 t60 -49.43 -55.43 13.14 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.495 1.122 . . . . 0.0 109.603 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -43.21 -55.21 4.08 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 110.012 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 60' ' ' THR . . . . . 0.42 ' OG1' ' CB ' ' A' ' 29' ' ' ALA . 52.1 m -62.95 -49.76 73.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 110.394 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -41.69 -57.66 2.23 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.493 1.12 . . . . 0.0 109.32 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 62' ' ' GLN . . . . . 0.435 ' O ' ' N ' ' A' ' 65' ' ' LYS . 27.1 mm-40 -59.76 -56.32 23.31 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.553 1.158 . . . . 0.0 110.31 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 63' ' ' LEU . . . . . 0.425 ' C ' ' O ' ' A' ' 62' ' ' GLN . 5.7 mt -38.18 -46.04 1.01 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 109.326 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -63.72 -50.96 67.1 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.112 . . . . 0.0 109.325 179.946 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . 0.435 ' N ' ' O ' ' A' ' 62' ' ' GLN . 46.8 mttt -50.3 -29.44 9.77 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 109.27 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 8.8 mt-10 -80.14 -53.9 6.26 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 0.0 110.285 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 1.7 m -47.86 -40.61 21.93 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.49 1.119 . . . . 0.0 110.393 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 31.8 t30 -64.45 -44.47 91.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 109.318 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -64.14 -39.47 94.08 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.449 1.093 . . . . 0.0 110.28 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 72.8 mt -70.75 -49.81 42.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.482 1.114 . . . . 0.0 109.286 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 63.1 mt -53.69 -20.49 5.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.339 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 6.4 mtpm? -90.06 -33.73 16.2 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.108 . . . . 0.0 109.294 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 73' ' ' GLU . . . . . . . . . . . . . 5.4 pt-20 -79.93 -30.48 39.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.553 1.158 . . . . 0.0 110.255 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 74' ' ' LEU . . . . . 0.604 ' CD2' ' CD2' ' A' ' 12' ' ' PHE . 0.4 OUTLIER -58.87 -68.16 0.29 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.485 1.116 . . . . 0.0 109.237 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -53.11 -27.81 31.86 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.493 1.12 . . . . 0.0 110.994 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -58.13 -44.73 87.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 0.781 . . . . 0.0 110.003 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 56.2 mt -41.87 156.83 0.22 Allowed Pre-proline 0 C--N 1.326 -0.443 0 O-C-N 124.479 1.112 . . . . 0.0 109.311 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 78' ' ' PRO . . . . . 0.449 ' C ' ' CD2' ' A' ' 79' ' ' LEU . 18.3 Cg_endo -75.02 172.66 15.93 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.501 1.79 . . . . 0.0 110.979 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 79' ' ' LEU . . . . . 0.603 ' CD2' ' N ' ' A' ' 79' ' ' LEU . 0.2 OUTLIER -105.15 150.13 38.46 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.104 . . . . 0.0 109.335 -179.983 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 166.59 28.88 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.504 1.792 . . . . 0.0 110.999 -179.96 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.99 -32.73 73.33 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.125 . . . . 0.0 109.295 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 2.2 m -81.43 139.86 35.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 110.026 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 34.7 m -82.51 -14.58 54.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.55 1.156 . . . . 0.0 110.428 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 33.2 t -69.62 -39.28 77.28 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.457 1.098 . . . . 0.0 110.003 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 62.3 mm-40 -78.74 -28.38 44.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 110.319 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 43.9 mt-30 -53.36 -60.44 3.3 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.544 1.152 . . . . 0.0 110.291 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 87' ' ' ARG . . . . . 0.408 ' CG ' ' N ' ' A' ' 88' ' ' GLN . 10.9 ptm180 -61.1 -47.23 87.27 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.432 1.083 . . . . 0.0 110.285 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 88' ' ' GLN . . . . . 0.408 ' N ' ' CG ' ' A' ' 87' ' ' ARG . 60.8 mm-40 -55.41 -25.09 33.83 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.498 1.124 . . . . 0.0 110.318 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 3.2 mt-30 -75.72 -61.39 1.94 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.496 1.122 . . . . 0.0 110.287 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 9.1 ptm180 -59.83 -35.9 75.69 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 110.281 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 35.6 mt -56.27 -53.48 56.73 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 109.29 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 12.5 mm100 -54.61 -57.3 11.99 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.493 1.121 . . . . 0.0 110.287 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -52.58 -57.99 8.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.429 1.081 . . . . 0.0 109.276 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 5.4 mm-40 -41.42 -52.62 3.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 0.0 110.273 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.13 -44.13 97.81 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.527 1.142 . . . . 0.0 110.262 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 96' ' ' LEU . . . . . 0.461 ' CD1' HD12 ' A' ' 16' ' ' ILE . 1.3 mt -61.08 -34.88 75.61 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.524 1.14 . . . . 0.0 109.318 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 8.3 mtp -69.21 -37.74 78.22 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.489 1.118 . . . . 0.0 111.015 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -76.71 -51.49 11.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.533 1.145 . . . . 0.0 109.289 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -55.51 -39.11 70.07 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.147 . . . . 0.0 109.303 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 26.9 t80 -63.65 -36.19 83.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.091 . . . . 0.0 111.032 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 101' ' ' SER . . . . . 0.428 ' O ' ' N ' ' A' ' 104' ' ' LEU . 0.1 OUTLIER -62.11 -56.27 20.52 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.144 . . . . 0.0 109.981 179.982 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -48.83 -40.25 28.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.354 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -73.44 -28.69 62.11 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 109.277 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . 0.428 ' N ' ' O ' ' A' ' 101' ' ' SER . 11.1 tp -71.72 -64.16 0.98 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 0.0 109.298 179.96 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 33.8 t-20 -43.23 -43.27 4.68 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.539 1.149 . . . . 0.0 109.341 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 1.3 m-80 -51.2 -52.05 48.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 109.305 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 107' ' ' PHE . . . . . 0.466 ' O ' ' N ' ' A' ' 111' ' ' GLN . 7.2 t80 -57.39 -48.79 78.14 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.144 . . . . 0.0 110.998 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 10.9 mt-30 -54.74 -57.68 10.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.453 1.095 . . . . 0.0 110.351 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -54.41 -23.27 15.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.127 . . . . 0.0 109.311 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 110' ' ' VAL . . . . . 0.449 HG21 ' CG2' ' A' ' 30' ' ' THR . 36.6 t -87.59 -34.28 7.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 0.0 109.342 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 111' ' ' GLN . . . . . 0.466 ' N ' ' O ' ' A' ' 107' ' ' PHE . 0.0 OUTLIER -71.14 -33.12 69.77 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.529 1.143 . . . . 0.0 110.342 179.963 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 112' ' ' ARG . . . . . 0.402 ' HG3' ' N ' ' A' ' 113' ' ' ARG . 0.0 OUTLIER -80.07 -28.5 39.16 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.131 . . . . 0.0 110.298 179.967 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 113' ' ' ARG . . . . . 0.402 ' N ' ' HG3' ' A' ' 112' ' ' ARG . 0.0 OUTLIER -80.93 -21.52 40.4 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.129 . . . . 0.0 110.308 179.996 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 114' ' ' VAL . . . . . 0.405 ' CG2' ' O ' ' A' ' 110' ' ' VAL . 39.8 t -81.42 -44.03 20.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.317 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 6.8 m -61.13 -45.65 93.81 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.125 . . . . 0.0 109.973 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -57.3 -38.21 73.65 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 110.24 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 9.0 mmpt? -62.28 -49.55 75.24 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.503 1.127 . . . . 0.0 109.269 -179.953 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 3.5 mm-40 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 110.291 -179.999 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . 0.409 ' O ' ' N ' ' A' ' 14' ' ' SER . 17.6 t70 . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.325 -0.621 . . . . 0.0 109.325 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' PHE . . . . . 0.566 ' CE2' HD22 ' A' ' 74' ' ' LEU . 16.3 t80 -39.05 -58.39 1.14 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.436 1.085 . . . . 0.0 111.002 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 1.4 m -54.25 -40.95 68.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 110.022 179.95 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' SER . . . . . 0.409 ' N ' ' O ' ' A' ' 11' ' ' ASP . 66.6 m -63.21 -30.35 71.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.116 . . . . 0.0 109.968 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . 0.474 ' CG2' ' HG ' ' A' ' 74' ' ' LEU . 31.9 mt -84.49 -36.55 11.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.573 1.171 . . . . 0.0 109.304 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' ILE . . . . . 0.49 HD13 ' CE1' ' A' ' 12' ' ' PHE . 2.7 mm -54.56 -67.68 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 0.0 109.276 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -39.24 -58.38 1.19 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.498 1.124 . . . . 0.0 110.289 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 95.3 m -53.3 -41.36 65.55 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.099 . . . . 0.0 110.394 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' CYS . . . . . 0.404 ' N ' ' O ' ' A' ' 16' ' ' ILE . 44.1 m -64.62 -54.99 23.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.548 1.155 . . . . 0.0 108.319 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 29.0 p -54.89 -51.08 67.12 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.116 . . . . 0.0 110.015 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -54.46 -52.63 43.54 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.515 1.134 . . . . 0.0 110.999 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 87.2 m-20 -49.19 -51.7 31.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 0.767 . . . . 0.0 109.275 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . 0.409 HD12 ' N ' ' A' ' 100' ' ' PHE . 31.0 mt -47.12 -54.5 2.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 109.269 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 8.7 mt-30 -49.3 -60.37 2.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 110.265 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' ARG . . . . . 0.423 ' CB ' HD12 ' A' ' 63' ' ' LEU . 0.0 OUTLIER -45.24 -49.67 12.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 110.337 179.991 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 66.0 mt -50.23 -58.53 1.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.562 1.163 . . . . 0.0 109.295 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -61.73 -31.94 72.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 109.97 -179.936 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 2.8 mt-30 -64.79 -65.03 0.73 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.117 . . . . 0.0 110.346 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -50.19 -37.29 34.36 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.491 1.12 . . . . 0.0 109.321 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' THR . . . . . 0.439 ' CG2' HG21 ' A' ' 110' ' ' VAL . 1.4 m -64.65 -27.59 69.03 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 110.418 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -75.17 -42.73 55.27 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.535 1.147 . . . . 0.0 109.32 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 32' ' ' GLN . . . . . 0.448 ' O ' ' N ' ' A' ' 35' ' ' ASN . 0.7 OUTLIER -60.45 -50.41 73.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.099 . . . . 0.0 110.303 179.983 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.469 HG23 ' CE ' ' A' ' 37' ' ' MET . 6.1 mt -48.31 -39.11 9.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.45 1.094 . . . . 0.0 109.287 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 14.9 mttm -74.13 -29.65 61.91 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.547 1.154 . . . . 0.0 109.312 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . 0.448 ' N ' ' O ' ' A' ' 32' ' ' GLN . 1.0 OUTLIER -76.57 -43.65 38.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.122 . . . . 0.0 109.265 179.996 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.529 ' CD1' ' CD1' ' A' ' 56' ' ' LEU . 8.8 mt -75.46 -13.99 60.41 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 37' ' ' MET . . . . . 0.469 ' CE ' HG23 ' A' ' 33' ' ' ILE . 4.2 ttm -63.94 -60.78 2.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 110.984 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 83.3 p . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 0.0 109.981 -179.973 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 52' ' ' ASN . . . . . 0.466 ' O ' ' N ' ' A' ' 56' ' ' LEU . 1.6 m-20 . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 53' ' ' LEU . . . . . 0.422 ' CD2' ' HB2' ' A' ' 36' ' ' LEU . 37.2 mt -43.54 -48.85 7.51 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 109.279 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 6.0 mt-30 -70.81 -33.57 70.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.448 1.092 . . . . 0.0 110.323 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -74.55 -14.88 60.85 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 110.285 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 56' ' ' LEU . . . . . 0.529 ' CD1' ' CD1' ' A' ' 36' ' ' LEU . 11.0 mt -94.78 -34.25 12.57 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 109.289 -179.952 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 64.6 mt-30 -74.99 -49.3 20.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 110.314 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 8.5 t60 -57.98 -58.59 7.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 109.596 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -41.53 -49.25 4.03 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.983 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 60' ' ' THR . . . . . . . . . . . . . 47.5 m -67.32 -51.53 51.45 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.121 . . . . 0.0 110.394 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 16.8 t-20 -41.35 -53.41 3.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.302 -179.972 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 62' ' ' GLN . . . . . 0.421 ' O ' ' C ' ' A' ' 63' ' ' LEU . 1.8 mm-40 -60.93 -58.71 7.31 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.484 1.115 . . . . 0.0 110.32 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 63' ' ' LEU . . . . . 0.423 HD12 ' CB ' ' A' ' 25' ' ' ARG . 11.6 mt -38.5 -58.61 1.01 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 109.253 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -47.96 -54.93 11.25 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.52 1.138 . . . . 0.0 109.281 -179.948 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -46.35 -50.83 15.88 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.565 1.165 . . . . 0.0 109.331 179.976 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 35.7 mt-10 -59.7 -45.4 92.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.459 1.1 . . . . 0.0 110.324 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 1.3 m -50.17 -56.33 11.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 110.398 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 1.5 t-20 -55.11 -38.16 67.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.527 1.142 . . . . 0.0 109.294 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 29.4 mt-10 -66.5 -39.25 88.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 110.298 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 62.1 mt -75.26 -39.81 59.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 109.31 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 70.4 mt -61.6 -17.97 57.42 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.512 1.132 . . . . 0.0 109.311 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -92.55 -36.31 13.11 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.145 . . . . 0.0 109.246 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 73' ' ' GLU . . . . . . . . . . . . . 5.9 pt-20 -76.12 -23.5 54.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.109 . . . . 0.0 110.302 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 74' ' ' LEU . . . . . 0.566 HD22 ' CE2' ' A' ' 12' ' ' PHE . 1.7 mt -66.67 -64.19 0.91 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 109.262 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -59.02 -22.06 54.34 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.512 1.132 . . . . 0.0 110.95 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -62.91 -42.56 99.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.462 0.742 . . . . 0.0 109.959 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 59.7 mt -43.14 156.89 0.25 Allowed Pre-proline 0 C--N 1.324 -0.517 0 O-C-N 124.516 1.135 . . . . 0.0 109.293 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 -164.78 0.25 Allowed 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.487 1.783 . . . . 0.0 110.95 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 79' ' ' LEU . . . . . 0.423 ' CD2' ' HG2' ' A' ' 86' ' ' GLN . 1.4 mt -119.28 141.78 31.19 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.458 1.099 . . . . 0.0 109.271 -179.96 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 80' ' ' PRO . . . . . 0.418 ' HD2' ' CG ' ' A' ' 86' ' ' GLN . 18.2 Cg_endo -75.02 152.11 40.26 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.507 1.793 . . . . 0.0 110.996 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 2.3 mm? -48.06 -37.08 14.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 109.286 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -86.09 149.61 25.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 110.045 179.944 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 22.9 m -87.39 -33.37 19.14 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.126 . . . . 0.0 110.407 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -49.93 -33.58 17.93 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.154 . . . . 0.0 110.033 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 42.2 mm-40 -83.66 -25.7 30.51 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.488 1.118 . . . . 0.0 110.277 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 86' ' ' GLN . . . . . 0.423 ' HG2' ' CD2' ' A' ' 79' ' ' LEU . 64.4 mt-30 -63.84 -35.19 79.83 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.518 1.136 . . . . 0.0 110.342 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -76.71 -58.09 3.48 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.536 1.147 . . . . 0.0 110.279 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 6.4 mt-30 -47.67 -31.43 4.63 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.516 1.135 . . . . 0.0 110.268 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 13.9 mt-30 -65.72 -67.99 0.4 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.49 1.119 . . . . 0.0 110.268 -179.953 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 10.3 ptm180 -58.2 -39.64 79.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 110.304 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 20.2 mt -52.26 -51.89 55.81 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 109.331 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 14.1 mm100 -56.46 -62.98 1.35 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.5 1.125 . . . . 0.0 110.295 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 3.0 ttpt -45.68 -53.45 9.32 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 109.3 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 22.5 mm-40 -45.1 -52.23 9.36 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.507 1.129 . . . . 0.0 110.32 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 1.2 mmt180 -63.55 -41.93 98.39 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.478 1.111 . . . . 0.0 110.274 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 96' ' ' LEU . . . . . 0.444 ' CD1' HD12 ' A' ' 16' ' ' ILE . 1.3 mt -60.18 -43.63 95.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.129 . . . . 0.0 109.262 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 2.2 mtp -60.12 -37.22 79.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.134 . . . . 0.0 111.006 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -78.29 -46.69 19.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.441 1.088 . . . . 0.0 109.306 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 -60.31 -49.05 79.13 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 109.324 179.956 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 100' ' ' PHE . . . . . 0.409 ' N ' HD12 ' A' ' 23' ' ' ILE . 24.0 t80 -53.62 -30.2 41.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.54 1.15 . . . . 0.0 111.007 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 101' ' ' SER . . . . . 0.423 ' O ' ' N ' ' A' ' 104' ' ' LEU . 0.3 OUTLIER -70.12 -56.09 7.76 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.441 1.088 . . . . 0.0 110.041 179.986 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -45.65 -40.58 9.27 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.534 1.146 . . . . 0.0 109.31 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -72.87 -37.56 67.3 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.127 . . . . 0.0 109.283 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . 0.423 ' N ' ' O ' ' A' ' 101' ' ' SER . 10.8 tp -63.23 -60.01 3.97 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.47 1.106 . . . . 0.0 109.343 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 58.6 t-20 -41.98 -45.04 3.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 109.293 179.964 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -50.78 -62.95 1.3 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 109.3 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 107' ' ' PHE . . . . . 0.416 ' O ' ' N ' ' A' ' 111' ' ' GLN . 6.4 t80 -47.11 -48.29 22.99 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.111 . . . . 0.0 111.007 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 15.6 mt-30 -55.34 -58.97 5.52 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.475 1.109 . . . . 0.0 110.296 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -54.22 -20.57 7.17 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.135 . . . . 0.0 109.309 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 110' ' ' VAL . . . . . 0.439 HG21 ' CG2' ' A' ' 30' ' ' THR . 38.5 t -89.75 -31.78 5.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.501 1.126 . . . . 0.0 109.259 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 111' ' ' GLN . . . . . 0.416 ' N ' ' O ' ' A' ' 107' ' ' PHE . 2.4 pt20 -69.11 -35.74 76.77 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 110.307 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -76.25 -32.02 58.63 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.535 1.147 . . . . 0.0 110.292 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -76.25 -24.21 54.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 110.286 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 114' ' ' VAL . . . . . 0.435 ' O ' ' N ' ' A' ' 117' ' ' LYS . 39.3 t -74.1 -67.67 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.468 1.105 . . . . 0.0 109.312 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -41.03 -47.65 3.11 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.522 1.139 . . . . 0.0 110.038 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 5.0 mt-10 -54.78 -43.78 73.11 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 0.0 110.312 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 117' ' ' LYS . . . . . 0.435 ' N ' ' O ' ' A' ' 114' ' ' VAL . 7.5 mmmt -58.87 -51.45 69.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.458 1.098 . . . . 0.0 109.26 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 4.7 mm-40 . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.527 1.142 . . . . 0.0 110.293 179.979 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 27.4 t0 . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' PHE . . . . . 0.565 ' CE1' HD12 ' A' ' 16' ' ' ILE . 25.0 t80 -39.5 -54.03 2.0 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.525 1.141 . . . . 0.0 110.972 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' SER . . . . . 0.409 ' O ' ' C ' ' A' ' 14' ' ' SER . 0.4 OUTLIER -57.07 -69.86 0.14 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.538 1.149 . . . . 0.0 110.02 -179.983 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' SER . . . . . 0.409 ' C ' ' O ' ' A' ' 13' ' ' SER . 2.0 m -38.82 -46.94 1.34 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.476 1.11 . . . . 0.0 109.977 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . 0.427 ' O ' ' C ' ' A' ' 16' ' ' ILE . 18.9 mt -64.3 -66.3 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.522 1.138 . . . . 0.0 109.267 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' ILE . . . . . 0.565 HD12 ' CE1' ' A' ' 12' ' ' PHE . 0.7 OUTLIER -38.08 -65.35 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.133 . . . . 0.0 109.29 -179.975 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 38.2 mt-30 -42.51 -47.17 5.06 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 110.306 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 90.5 m -62.08 -41.16 97.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.134 . . . . 0.0 110.409 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 22.1 m -63.22 -50.82 68.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.482 1.114 . . . . 0.0 108.32 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 5.0 t -51.04 -54.64 22.9 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 109.952 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -54.2 -60.51 8.37 Favored Glycine 0 CA--C 1.531 1.064 0 O-C-N 124.499 1.124 . . . . 0.0 110.974 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 80.4 m-20 -43.45 -55.97 3.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 0.764 . . . . 0.0 109.266 -179.958 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 66.4 mt -41.43 -63.08 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.523 1.14 . . . . 0.0 109.291 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 61.3 mt-30 -39.26 -62.61 0.63 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.478 1.111 . . . . 0.0 110.279 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' ARG . . . . . 0.421 ' O ' ' N ' ' A' ' 28' ' ' GLN . 0.0 OUTLIER -46.67 -55.78 7.18 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.145 . . . . 0.0 110.327 179.982 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.467 ' HA ' ' CG2' ' A' ' 60' ' ' THR . 19.3 mt -43.79 -50.55 1.59 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.464 1.103 . . . . 0.0 109.302 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 1.5 t -68.4 -32.46 72.52 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.475 1.11 . . . . 0.0 110.009 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' GLN . . . . . 0.461 ' O ' ' N ' ' A' ' 31' ' ' ALA . 13.1 mt-30 -65.53 -65.78 0.63 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 0.0 110.263 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.469 ' CB ' ' OG1' ' A' ' 60' ' ' THR . . . -48.15 -40.78 24.87 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.11 . . . . 0.0 109.26 -179.949 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' THR . . . . . 0.412 HG23 ' N ' ' A' ' 107' ' ' PHE . 1.7 m -61.27 -28.32 69.1 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 110.383 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . 0.461 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -79.4 -39.03 33.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.427 1.08 . . . . 0.0 109.297 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 32' ' ' GLN . . . . . 0.458 ' CB ' HD23 ' A' ' 56' ' ' LEU . 0.7 OUTLIER -59.27 -38.13 79.37 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.5 1.125 . . . . 0.0 110.287 179.976 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.47 HG23 ' CE ' ' A' ' 37' ' ' MET . 1.8 mt -65.31 -46.49 90.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.499 1.124 . . . . 0.0 109.34 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 21.4 mttm -66.26 -34.39 77.89 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.528 1.142 . . . . 0.0 109.331 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 14.2 m-20 -73.82 -46.4 45.37 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.435 1.084 . . . . 0.0 109.333 179.954 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . . . . . . . . . 41.4 mt -72.88 -13.66 61.32 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.515 1.134 . . . . 0.0 109.317 179.929 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 37' ' ' MET . . . . . 0.47 ' CE ' HG23 ' A' ' 33' ' ' ILE . 2.8 ttm -61.7 -70.05 0.21 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 111.003 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.523 1.14 . . . . 0.0 109.974 -179.968 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 1.9 t-20 . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 53' ' ' LEU . . . . . . . . . . . . . 33.2 mt -41.9 -63.63 0.7 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.475 1.109 . . . . 0.0 109.315 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 54' ' ' GLN . . . . . 0.428 ' O ' ' N ' ' A' ' 57' ' ' GLN . 0.3 OUTLIER -49.39 -68.19 0.2 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 110.285 179.985 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -38.37 -43.48 0.82 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.132 . . . . 0.0 110.286 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 56' ' ' LEU . . . . . 0.458 HD23 ' CB ' ' A' ' 32' ' ' GLN . 4.4 mt -63.69 -51.45 65.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 0.0 109.288 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 57' ' ' GLN . . . . . 0.428 ' N ' ' O ' ' A' ' 54' ' ' GLN . 75.3 mt-30 -52.67 -60.07 3.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 110.265 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 84.0 t60 -46.83 -56.21 6.66 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.522 1.139 . . . . 0.0 109.625 -179.958 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 3.5 m -40.13 -60.56 1.03 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.981 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 60' ' ' THR . . . . . 0.561 HG21 ' CD2' ' A' ' 107' ' ' PHE . 40.3 m -60.74 -40.21 91.55 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.478 1.112 . . . . 0.0 110.409 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 19.1 t-20 -47.41 -60.45 2.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.492 1.12 . . . . 0.0 109.273 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 62' ' ' GLN . . . . . 0.411 ' O ' ' C ' ' A' ' 63' ' ' LEU . 3.8 mm-40 -53.8 -60.05 3.82 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 1.115 . . . . 0.0 110.317 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 63' ' ' LEU . . . . . 0.411 ' C ' ' O ' ' A' ' 62' ' ' GLN . 10.5 mt -38.81 -53.26 1.7 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.477 1.11 . . . . 0.0 109.315 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -49.3 -56.96 7.74 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 109.274 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 7.6 mtmt -44.83 -43.05 8.43 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.53 1.144 . . . . 0.0 109.344 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -72.13 -49.8 33.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 110.306 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 2.0 m -47.86 -55.2 10.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.467 1.105 . . . . 0.0 110.429 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 13.5 t-20 -59.34 -50.17 75.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.131 . . . . 0.0 109.284 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 3.8 mm-40 -54.96 -41.85 71.63 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.526 1.141 . . . . 0.0 110.301 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . 0.515 ' CD2' ' OE2' ' A' ' 73' ' ' GLU . 74.5 mt -67.08 -52.47 41.63 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.548 1.155 . . . . 0.0 109.329 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 46.9 mt -50.34 -22.5 1.85 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 109.336 179.959 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 59.9 mttt -80.63 -49.13 11.66 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.449 1.093 . . . . 0.0 109.281 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 73' ' ' GLU . . . . . 0.515 ' OE2' ' CD2' ' A' ' 70' ' ' LEU . 3.3 pt-20 -63.27 -29.11 70.5 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.53 1.144 . . . . 0.0 110.308 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 74' ' ' LEU . . . . . 0.497 ' CD2' ' CE2' ' A' ' 12' ' ' PHE . 0.4 OUTLIER -55.15 -70.18 0.11 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.52 1.137 . . . . 0.0 109.304 -179.976 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -53.43 -30.07 40.34 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.473 1.108 . . . . 0.0 110.99 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 9.2 m -57.7 -38.42 75.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.507 0.769 . . . . 0.0 109.988 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 60.0 mt -49.09 156.31 0.98 Allowed Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 109.276 -179.953 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 -166.73 0.36 Allowed 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.45 1.763 . . . . 0.0 110.983 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.5 mt -130.6 149.65 74.11 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.136 . . . . 0.0 109.26 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 165.88 30.33 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.537 1.809 . . . . 0.0 111.013 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -68.36 -32.41 72.48 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.451 1.094 . . . . 0.0 109.309 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -82.35 136.98 34.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 110.019 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 85.3 m -75.84 -37.9 58.57 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.472 1.107 . . . . 0.0 110.41 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 84' ' ' SER . . . . . 0.444 ' O ' ' CG ' ' A' ' 88' ' ' GLN . 0.4 OUTLIER -49.34 -32.36 11.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.45 1.094 . . . . 0.0 110.003 179.956 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 10.4 mm-40 -87.94 -31.27 19.5 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.099 . . . . 0.0 110.305 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 51.3 mt-30 -52.83 -69.75 0.11 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.476 1.11 . . . . 0.0 110.268 -179.972 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 87' ' ' ARG . . . . . 0.492 ' CZ ' ' HB3' ' A' ' 87' ' ' ARG . 4.6 ptp180 -51.34 -46.75 62.77 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.498 1.124 . . . . 0.0 110.284 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 88' ' ' GLN . . . . . 0.444 ' CG ' ' O ' ' A' ' 84' ' ' SER . 61.9 mm-40 -51.97 -32.27 32.81 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.453 1.095 . . . . 0.0 110.314 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 89' ' ' GLN . . . . . 0.532 ' HG2' ' CE2' ' A' ' 12' ' ' PHE . 0.0 OUTLIER -70.92 -67.08 0.53 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 0.0 110.302 -179.997 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -52.99 -36.28 60.16 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.148 . . . . 0.0 110.297 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 62.9 mt -60.04 -46.04 90.82 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 109.238 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -60.04 -45.19 93.63 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 110.311 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 6.6 ttpt -62.86 -51.05 68.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.456 1.097 . . . . 0.0 109.265 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 11.4 mm-40 -41.84 -57.05 2.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 0.0 110.328 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 95' ' ' ARG . . . . . 0.401 ' O ' ' OD1' ' A' ' 99' ' ' ASP . 0.6 OUTLIER -58.08 -48.61 79.61 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.521 1.138 . . . . 0.0 110.321 179.93 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 96' ' ' LEU . . . . . 0.442 ' CD1' HD11 ' A' ' 16' ' ' ILE . 49.4 mt -48.25 -47.34 36.03 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.107 . . . . 0.0 109.312 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -56.85 -50.33 72.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 110.976 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -64.49 -60.56 3.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.276 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 99' ' ' ASP . . . . . 0.401 ' OD1' ' O ' ' A' ' 95' ' ' ARG . 0.9 OUTLIER -40.17 -56.4 1.92 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 109.301 -179.983 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 10.4 t80 -51.17 -55.11 19.57 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.114 . . . . 0.0 111.043 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 101' ' ' SER . . . . . 0.5 ' O ' ' N ' ' A' ' 105' ' ' ASN . 0.0 OUTLIER -44.93 -70.02 0.12 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.54 1.15 . . . . 0.0 110.026 179.977 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 102' ' ' ALA . . . . . 0.474 ' C ' ' O ' ' A' ' 101' ' ' SER . . . -34.97 -40.81 0.12 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 0.0 109.326 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -76.48 -52.76 9.19 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.56 1.162 . . . . 0.0 109.282 -179.972 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . 0.486 HD22 ' CG ' ' A' ' 108' ' ' GLN . 0.2 OUTLIER -56.5 -54.49 45.15 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.477 1.11 . . . . 0.0 109.281 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 105' ' ' ASN . . . . . 0.5 ' N ' ' O ' ' A' ' 101' ' ' SER . 4.0 t-20 -46.45 -44.21 17.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.527 1.142 . . . . 0.0 109.317 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -52.65 -56.15 17.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.243 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 107' ' ' PHE . . . . . 0.561 ' CD2' HG21 ' A' ' 60' ' ' THR . 8.8 t80 -56.04 -35.65 67.14 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.533 1.146 . . . . 0.0 111.008 -179.946 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 108' ' ' GLN . . . . . 0.486 ' CG ' HD22 ' A' ' 104' ' ' LEU . 5.3 mm-40 -63.19 -58.08 8.39 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.493 1.121 . . . . 0.0 110.34 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -56.35 -22.2 29.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 0.0 109.281 -179.961 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 110' ' ' VAL . . . . . 0.465 ' O ' ' CG2' ' A' ' 114' ' ' VAL . 53.2 t -87.27 -28.36 5.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.491 1.119 . . . . 0.0 109.324 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 1.7 pt20 -72.18 -34.7 68.63 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.147 . . . . 0.0 110.301 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 1.6 ppt_? -81.39 -30.22 33.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.59 1.181 . . . . 0.0 110.337 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -78.47 -19.21 53.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 110.298 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 114' ' ' VAL . . . . . 0.465 ' CG2' ' O ' ' A' ' 110' ' ' VAL . 17.6 t -81.2 -52.63 13.74 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.44 1.087 . . . . 0.0 109.306 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 4.0 m -47.84 -46.7 31.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 110.016 -179.968 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 1.7 tm-20 -53.31 -55.2 26.67 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.488 1.118 . . . . 0.0 110.31 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -47.88 -40.24 21.05 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.539 1.149 . . . . 0.0 109.256 -179.945 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 4.1 mm-40 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 0.0 110.331 179.98 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . 0.444 ' O ' ' N ' ' A' ' 14' ' ' SER . 13.2 t70 . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.325 -0.621 . . . . 0.0 109.325 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' PHE . . . . . 0.49 ' CZ ' HD22 ' A' ' 74' ' ' LEU . 21.9 t80 -34.87 -60.32 0.45 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 110.973 -179.961 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -52.7 -45.65 66.98 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 110.006 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' SER . . . . . 0.444 ' N ' ' O ' ' A' ' 11' ' ' ASP . 74.7 m -58.9 -28.59 66.33 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.456 1.098 . . . . 0.0 110.015 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . 0.418 ' CG2' ' HG ' ' A' ' 74' ' ' LEU . 19.8 mt -86.45 -33.44 7.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 109.326 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' ILE . . . . . 0.466 HD12 ' CE1' ' A' ' 12' ' ' PHE . 4.1 mm -57.68 -67.69 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.52 1.138 . . . . 0.0 109.299 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' GLN . . . . . 0.4 ' C ' ' O ' ' A' ' 16' ' ' ILE . 0.0 OUTLIER -38.97 -59.45 0.97 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.31 -179.972 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 87.1 m -50.4 -44.51 55.09 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.508 1.13 . . . . 0.0 110.413 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 26.4 m -61.2 -50.99 70.88 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.142 . . . . 0.0 108.318 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 4.6 t -56.07 -62.87 1.42 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 110.059 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -46.45 -58.29 5.99 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.458 1.099 . . . . 0.0 111.022 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 87.6 m-20 -42.11 -59.03 1.9 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.548 0.793 . . . . 0.0 109.338 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . 0.421 HD13 ' N ' ' A' ' 100' ' ' PHE . 60.3 mt -41.81 -60.42 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 0.0 109.332 179.936 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 2.2 mt-30 -41.56 -62.15 0.93 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 110.287 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' ARG . . . . . 0.423 ' O ' ' N ' ' A' ' 28' ' ' GLN . 0.0 OUTLIER -46.98 -56.47 6.35 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.455 1.097 . . . . 0.0 110.291 179.966 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.42 ' HA ' ' CG2' ' A' ' 60' ' ' THR . 25.7 mt -42.09 -53.38 0.75 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.489 1.118 . . . . 0.0 109.297 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -65.09 -35.49 81.29 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 110.037 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' GLN . . . . . 0.426 ' O ' ' N ' ' A' ' 31' ' ' ALA . 13.1 mt-30 -63.13 -66.36 0.55 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 110.26 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.458 ' CB ' ' OG1' ' A' ' 60' ' ' THR . . . -46.82 -42.01 16.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.332 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 2.2 m -58.18 -32.33 68.12 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 110.416 179.963 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . 0.426 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -73.8 -40.05 63.68 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 109.333 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 32' ' ' GLN . . . . . 0.432 ' HB3' ' CD1' ' A' ' 56' ' ' LEU . 0.5 OUTLIER -56.85 -44.74 82.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.56 1.163 . . . . 0.0 110.274 -179.96 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.466 HG21 ' CE ' ' A' ' 37' ' ' MET . 2.7 mt -61.47 -43.09 96.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 109.329 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . 0.472 ' HE2' ' CG2' ' A' ' 110' ' ' VAL . 31.2 mtmt -65.99 -34.65 78.58 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 109.289 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 6.9 m-20 -74.11 -48.04 32.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.123 . . . . 0.0 109.305 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . . . . . . . . . 22.4 mt -70.74 -13.4 62.05 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.529 1.143 . . . . 0.0 109.328 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 37' ' ' MET . . . . . 0.466 ' CE ' HG21 ' A' ' 33' ' ' ILE . 2.6 ttm -62.78 -68.56 0.33 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 110.991 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 38' ' ' SER . . . . . 0.412 ' C ' ' O ' ' A' ' 37' ' ' MET . 0.3 OUTLIER . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.513 1.133 . . . . 0.0 110.015 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 109.284 -0.636 . . . . 0.0 109.284 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 53' ' ' LEU . . . . . . . . . . . . . 17.7 mt -50.85 -61.78 2.01 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.122 . . . . 0.0 109.371 179.932 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 24.6 mm100 -47.07 -66.34 0.42 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 110.309 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -40.52 -51.94 2.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.118 . . . . 0.0 110.309 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 56' ' ' LEU . . . . . 0.432 ' CD1' ' HB3' ' A' ' 32' ' ' GLN . 7.3 mt -54.57 -59.26 4.94 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.557 1.16 . . . . 0.0 109.263 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 57' ' ' GLN . . . . . 0.415 ' CG ' HD12 ' A' ' 33' ' ' ILE . 63.1 mt-30 -49.14 -62.01 1.77 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.156 . . . . 0.0 110.305 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 58' ' ' HIS . . . . . 0.441 ' CD2' HE21 ' A' ' 62' ' ' GLN . 1.5 t-160 -44.01 -57.31 3.42 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.497 1.123 . . . . 0.0 109.579 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 2.2 m -41.19 -60.32 1.27 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.458 1.099 . . . . 0.0 110.05 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 60' ' ' THR . . . . . 0.551 HG21 ' CD2' ' A' ' 107' ' ' PHE . 53.8 m -59.62 -40.6 88.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 110.415 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 7.6 t30 -46.44 -61.33 1.85 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.463 1.102 . . . . 0.0 109.292 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 62' ' ' GLN . . . . . 0.441 HE21 ' CD2' ' A' ' 58' ' ' HIS . 2.1 mm-40 -56.76 -56.99 14.46 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 110.294 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 63' ' ' LEU . . . . . 0.416 ' C ' ' O ' ' A' ' 62' ' ' GLN . 6.2 mt -39.03 -50.56 1.81 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.448 1.092 . . . . 0.0 109.287 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -56.86 -53.12 61.58 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.119 . . . . 0.0 109.306 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 5.3 mtmt -46.13 -43.92 15.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 109.282 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 29.0 mt-10 -71.48 -50.02 35.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 110.278 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 7.5 m -48.62 -56.05 9.51 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.459 1.099 . . . . 0.0 110.383 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 14.4 t-20 -57.26 -40.25 77.29 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.561 1.163 . . . . 0.0 109.316 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -63.98 -42.26 97.29 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.486 1.116 . . . . 0.0 110.294 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . 0.401 ' O ' ' N ' ' A' ' 74' ' ' LEU . 70.0 mt -68.53 -48.35 64.55 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.477 1.111 . . . . 0.0 109.322 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 61.6 mt -54.0 -21.48 8.28 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.451 1.094 . . . . 0.0 109.245 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . 0.425 ' HG2' ' N ' ' A' ' 73' ' ' GLU . 0.2 OUTLIER -88.72 -36.79 15.97 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.546 1.153 . . . . 0.0 109.338 179.986 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 73' ' ' GLU . . . . . 0.425 ' N ' ' HG2' ' A' ' 72' ' ' LYS . 5.4 pt-20 -76.98 -24.54 52.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.145 . . . . 0.0 110.296 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 74' ' ' LEU . . . . . 0.49 HD22 ' CZ ' ' A' ' 12' ' ' PHE . 1.2 mt -62.96 -67.72 0.4 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.441 1.088 . . . . 0.0 109.316 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -56.0 -25.73 46.76 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.552 1.157 . . . . 0.0 110.975 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -60.13 -39.51 86.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.442 0.731 . . . . 0.0 110.034 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 48.8 mt -48.08 157.37 0.65 Allowed Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.131 . . . . 0.0 109.271 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 -166.44 0.34 Allowed 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.497 1.788 . . . . 0.0 110.999 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.4 mt -122.92 145.06 44.59 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 109.298 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 167.69 26.49 Favored 'Trans proline' 0 C--N 1.359 1.13 0 O-C-N 124.472 1.775 . . . . 0.0 110.985 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.29 -32.69 72.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 0.0 109.289 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -84.89 146.89 27.05 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.127 . . . . 0.0 109.983 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 83' ' ' THR . . . . . 0.416 ' O ' ' N ' ' A' ' 86' ' ' GLN . 90.7 m -82.47 -44.5 15.93 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 110.425 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -41.38 -34.41 0.52 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.992 -179.955 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 28.8 mm-40 -82.72 -42.6 17.85 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.452 1.095 . . . . 0.0 110.316 179.956 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 86' ' ' GLN . . . . . 0.416 ' N ' ' O ' ' A' ' 83' ' ' THR . 49.6 mt-30 -47.42 -45.98 25.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.148 . . . . 0.0 110.32 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.08 -61.24 1.95 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.486 1.116 . . . . 0.0 110.263 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 99.1 mm-40 -44.74 -28.72 0.66 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.118 . . . . 0.0 110.277 -179.951 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 22.6 mt-30 -70.34 -67.77 0.47 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 0.0 110.31 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 1.8 ptm85 -57.9 -36.92 73.11 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 110.308 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 33.5 mt -55.35 -56.56 18.65 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.531 1.145 . . . . 0.0 109.31 179.943 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 15.0 mm100 -53.11 -59.01 5.09 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 1.128 . . . . 0.0 110.279 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -49.2 -53.57 20.68 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 109.321 -179.958 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 14.5 mm-40 -42.83 -56.47 3.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.13 . . . . 0.0 110.334 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 25.5 mmt180 -60.76 -42.78 98.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.462 1.101 . . . . 0.0 110.304 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 96' ' ' LEU . . . . . 0.46 ' CD1' HD11 ' A' ' 16' ' ' ILE . 1.5 mt -57.89 -49.35 77.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.111 . . . . 0.0 109.308 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -53.02 -40.45 63.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 110.991 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 98' ' ' ASN . . . . . 0.403 ' O ' ' C ' ' A' ' 99' ' ' ASP . 0.3 OUTLIER -78.76 -62.06 1.81 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.48 1.113 . . . . 0.0 109.301 -179.987 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 99' ' ' ASP . . . . . 0.403 ' C ' ' O ' ' A' ' 98' ' ' ASN . 3.4 m-20 -39.62 -52.36 2.22 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.455 1.097 . . . . 0.0 109.302 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 100' ' ' PHE . . . . . 0.421 ' N ' HD13 ' A' ' 23' ' ' ILE . 9.1 t80 -52.27 -53.97 37.19 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 0.0 111.015 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 101' ' ' SER . . . . . 0.537 ' O ' ' N ' ' A' ' 105' ' ' ASN . 0.0 OUTLIER -45.43 -69.67 0.13 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.107 . . . . 0.0 110.011 179.97 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 102' ' ' ALA . . . . . 0.464 ' C ' ' O ' ' A' ' 101' ' ' SER . . . -35.59 -40.72 0.18 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.129 . . . . 0.0 109.318 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -76.38 -51.62 11.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.115 . . . . 0.0 109.285 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . 0.484 HD22 ' CG ' ' A' ' 108' ' ' GLN . 0.2 OUTLIER -58.03 -55.51 34.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.446 1.091 . . . . 0.0 109.289 -179.984 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 105' ' ' ASN . . . . . 0.537 ' N ' ' O ' ' A' ' 101' ' ' SER . 7.7 t30 -46.53 -43.9 17.36 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.541 1.151 . . . . 0.0 109.311 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -51.98 -58.16 7.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.148 . . . . 0.0 109.256 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 107' ' ' PHE . . . . . 0.551 ' CD2' HG21 ' A' ' 60' ' ' THR . 7.7 t80 -54.33 -36.06 63.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.53 1.144 . . . . 0.0 110.959 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 108' ' ' GLN . . . . . 0.484 ' CG ' HD22 ' A' ' 104' ' ' LEU . 2.5 mt-30 -63.68 -53.65 47.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.12 . . . . 0.0 110.278 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -59.86 -21.65 61.24 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.459 1.099 . . . . 0.0 109.292 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 110' ' ' VAL . . . . . 0.472 ' CG2' ' HE2' ' A' ' 34' ' ' LYS . 23.2 t -88.07 -30.8 5.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.132 . . . . 0.0 109.317 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 111' ' ' GLN . . . . . 0.416 ' HG2' ' N ' ' A' ' 112' ' ' ARG . 1.4 pt20 -67.59 -35.91 79.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 0.0 110.278 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 112' ' ' ARG . . . . . 0.416 ' N ' ' HG2' ' A' ' 111' ' ' GLN . 0.2 OUTLIER -78.26 -30.11 48.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.538 1.149 . . . . 0.0 110.266 -179.955 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.19 -30.45 43.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 110.326 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 114' ' ' VAL . . . . . 0.452 ' CG2' ' O ' ' A' ' 110' ' ' VAL . 40.1 t -68.49 -55.29 16.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 109.272 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 7.1 m -48.53 -52.91 20.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.13 . . . . 0.0 109.967 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -52.03 -48.04 64.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.443 1.09 . . . . 0.0 110.263 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.32 -56.55 17.36 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.475 1.11 . . . . 0.0 109.266 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 5.3 mm-40 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 110.32 179.994 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . 0.444 ' O ' ' N ' ' A' ' 14' ' ' SER . 22.3 m-20 . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' PHE . . . . . 0.696 ' CE2' ' CD2' ' A' ' 74' ' ' LEU . 33.2 t80 -41.18 -56.8 2.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 110.973 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -59.34 -31.5 69.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.15 . . . . 0.0 109.962 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' SER . . . . . 0.444 ' N ' ' O ' ' A' ' 11' ' ' ASP . 43.7 m -73.99 -40.29 63.07 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.045 179.949 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 50.5 mt -73.33 -40.2 56.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.534 1.146 . . . . 0.0 109.308 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' ILE . . . . . 0.553 HD12 ' CE1' ' A' ' 12' ' ' PHE . 0.6 OUTLIER -61.2 -65.03 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 109.309 179.995 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' GLN . . . . . 0.405 ' C ' ' O ' ' A' ' 16' ' ' ILE . 0.0 OUTLIER -38.66 -52.42 1.66 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 0.0 110.304 179.999 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' THR . . . . . 0.468 ' CG2' HD13 ' A' ' 70' ' ' LEU . 19.6 m -55.39 -42.26 73.77 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.529 1.143 . . . . 0.0 110.406 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' CYS . . . . . 0.468 ' N ' ' O ' ' A' ' 16' ' ' ILE . 21.3 m -62.52 -60.07 4.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 108.242 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 9.5 t -43.58 -59.72 2.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 109.982 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -49.65 -57.09 9.95 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.491 1.119 . . . . 0.0 111.033 -179.954 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 85.9 m-20 -43.39 -58.58 2.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 0.752 . . . . 0.0 109.275 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 53.4 mt -42.8 -61.2 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.466 1.104 . . . . 0.0 109.32 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 75.9 mt-30 -41.59 -59.0 1.75 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 0.0 110.289 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' ARG . . . . . 0.429 ' HB3' ' CD1' ' A' ' 63' ' ' LEU . 3.5 mpt_? -53.18 -54.2 39.36 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 0.0 110.276 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 90.8 mt -44.8 -58.17 0.65 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.532 1.145 . . . . 0.0 109.359 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 89.4 p -62.24 -42.15 99.06 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.476 1.11 . . . . 0.0 109.997 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' GLN . . . . . 0.448 ' O ' ' N ' ' A' ' 31' ' ' ALA . 3.7 mm100 -55.91 -66.94 0.34 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 110.325 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -47.5 -39.9 17.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.541 1.15 . . . . 0.0 109.28 -179.959 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 1.3 m -62.77 -32.5 73.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 110.373 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -68.98 -40.24 78.92 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 0.0 109.321 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 32' ' ' GLN . . . . . 0.441 ' O ' ' N ' ' A' ' 35' ' ' ASN . 0.8 OUTLIER -63.62 -50.83 67.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.125 . . . . 0.0 110.353 179.964 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.46 HG22 ' CE ' ' A' ' 37' ' ' MET . 6.5 mt -48.73 -33.29 4.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.543 1.152 . . . . 0.0 109.307 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . 0.437 ' HE2' ' CG2' ' A' ' 110' ' ' VAL . 2.3 mtmt -78.69 -32.31 46.96 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 109.284 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . 0.441 ' N ' ' O ' ' A' ' 32' ' ' GLN . 22.1 t-20 -75.06 -43.7 51.83 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.492 1.12 . . . . 0.0 109.328 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.413 ' HG ' ' NE2' ' A' ' 32' ' ' GLN . 10.4 mt -72.97 -23.28 60.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.11 . . . . 0.0 109.286 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 37' ' ' MET . . . . . 0.46 ' CE ' HG22 ' A' ' 33' ' ' ILE . 3.4 ttm -54.29 -57.61 10.58 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.515 1.134 . . . . 0.0 110.99 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.412 1.07 . . . . 0.0 109.971 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 1.2 m-80 . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.365 -0.606 . . . . 0.0 109.365 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 53' ' ' LEU . . . . . . . . . . . . . 18.1 mt -53.89 -57.94 9.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 109.315 179.954 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 54' ' ' GLN . . . . . 0.431 ' O ' ' N ' ' A' ' 57' ' ' GLN . 7.3 mm-40 -57.23 -64.64 0.82 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 110.351 179.95 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -42.94 -45.03 4.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 110.297 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 4.8 mt -59.77 -42.55 93.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 109.329 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 57' ' ' GLN . . . . . 0.431 ' N ' ' O ' ' A' ' 54' ' ' GLN . 63.6 mt-30 -67.66 -57.23 6.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.442 1.088 . . . . 0.0 110.283 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 58' ' ' HIS . . . . . 0.56 ' CE1' ' OE1' ' A' ' 62' ' ' GLN . 31.6 t60 -46.46 -61.29 1.87 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 109.571 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -42.23 -50.86 4.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 110.019 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 60' ' ' THR . . . . . . . . . . . . . 80.4 m -66.14 -39.11 89.61 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.441 1.088 . . . . 0.0 110.443 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 2.0 t30 -48.39 -52.9 19.72 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 109.3 179.957 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 62' ' ' GLN . . . . . 0.56 ' OE1' ' CE1' ' A' ' 58' ' ' HIS . 6.3 mt-30 -66.3 -58.78 4.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 0.0 110.293 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 63' ' ' LEU . . . . . 0.434 ' C ' ' O ' ' A' ' 62' ' ' GLN . 24.5 mt -38.23 -47.28 1.16 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.255 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -60.88 -67.56 0.39 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 109.29 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -43.54 -41.16 4.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 109.295 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 51.8 mt-10 -58.25 -47.79 82.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.539 1.149 . . . . 0.0 110.306 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 67' ' ' THR . . . . . 0.418 HG21 ' CD1' ' A' ' 100' ' ' PHE . 1.4 m -49.86 -55.3 14.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 110.378 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 24.1 t30 -45.98 -51.6 13.17 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.455 1.097 . . . . 0.0 109.28 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 69' ' ' GLU . . . . . 0.408 ' O ' ' HB2' ' A' ' 72' ' ' LYS . 1.3 mt-10 -59.06 -49.58 77.34 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 110.269 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . 0.468 HD13 ' CG2' ' A' ' 18' ' ' THR . 60.7 mt -57.48 -50.32 73.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.551 1.157 . . . . 0.0 109.285 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 71' ' ' LEU . . . . . 0.443 HD11 ' CE ' ' A' ' 97' ' ' MET . 29.5 mt -51.36 -38.7 54.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.508 1.13 . . . . 0.0 109.301 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . 0.408 ' HB2' ' O ' ' A' ' 69' ' ' GLU . 1.0 OUTLIER -61.16 -45.87 92.84 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 1.098 . . . . 0.0 109.306 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 73' ' ' GLU . . . . . . . . . . . . . 11.0 mt-10 -60.25 -51.42 69.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 110.292 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 74' ' ' LEU . . . . . 0.696 ' CD2' ' CE2' ' A' ' 12' ' ' PHE . 2.4 mt -41.56 -63.01 0.77 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.114 . . . . 0.0 109.275 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -61.15 -28.44 69.04 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.511 1.132 . . . . 0.0 110.973 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -64.28 -42.42 96.44 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 0.756 . . . . 0.0 110.03 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . 0.461 ' CD1' ' HA ' ' A' ' 12' ' ' PHE . 61.1 mt -47.88 152.89 1.24 Allowed Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.103 . . . . 0.0 109.318 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 78' ' ' PRO . . . . . 0.461 ' C ' ' CD2' ' A' ' 79' ' ' LEU . 18.2 Cg_endo -75.02 170.14 21.08 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.512 1.796 . . . . 0.0 110.992 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 79' ' ' LEU . . . . . 0.613 ' CD2' ' N ' ' A' ' 79' ' ' LEU . 0.2 OUTLIER -105.26 148.01 35.53 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 -179.997 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 167.05 27.89 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.455 1.766 . . . . 0.0 111.01 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -71.11 -32.01 68.49 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.562 1.163 . . . . 0.0 109.31 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -84.58 146.07 27.72 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 1.14 . . . . 0.0 110.032 179.972 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 83' ' ' THR . . . . . 0.415 ' O ' ' N ' ' A' ' 86' ' ' GLN . 22.3 m -81.67 -44.64 16.86 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 110.377 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 3.2 t -42.58 -33.68 0.74 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.503 1.127 . . . . 0.0 109.995 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 7.2 mm-40 -83.76 -40.46 18.77 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.48 1.112 . . . . 0.0 110.279 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 86' ' ' GLN . . . . . 0.415 ' N ' ' O ' ' A' ' 83' ' ' THR . 55.1 mt-30 -48.03 -57.65 5.5 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.113 . . . . 0.0 110.278 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 2.0 mtt180 -56.45 -55.65 30.98 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.14 . . . . 0.0 110.319 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 37.8 mm-40 -48.3 -34.58 10.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 110.33 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 6.0 mt-30 -67.72 -68.55 0.38 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 0.0 110.301 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 7.2 ptm180 -52.44 -38.14 58.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.55 1.156 . . . . 0.0 110.321 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 39.7 mt -59.65 -49.74 76.58 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.432 1.083 . . . . 0.0 109.313 179.956 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -54.54 -40.83 69.06 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.469 1.106 . . . . 0.0 110.255 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 93' ' ' LYS . . . . . 0.415 ' HG3' ' CD1' ' A' ' 74' ' ' LEU . 0.0 OUTLIER -70.09 -52.23 25.49 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 109.284 -179.973 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 49.8 mm-40 -43.19 -45.14 5.5 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.516 1.135 . . . . 0.0 110.3 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -69.38 -38.94 78.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.553 1.158 . . . . 0.0 110.261 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 96' ' ' LEU . . . . . 0.461 HD12 ' CD1' ' A' ' 74' ' ' LEU . 37.7 mt -57.15 -40.09 76.52 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 0.0 109.3 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 97' ' ' MET . . . . . 0.443 ' CE ' HD11 ' A' ' 71' ' ' LEU . 0.2 OUTLIER -65.24 -54.6 26.94 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.462 1.101 . . . . 0.0 111.006 179.991 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -57.85 -55.29 36.76 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 0.0 109.327 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 33.1 m-20 -50.99 -49.33 60.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 109.289 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 100' ' ' PHE . . . . . 0.418 ' CD1' HG21 ' A' ' 67' ' ' THR . 25.8 t80 -60.5 -44.26 96.16 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 110.999 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 101' ' ' SER . . . . . 0.437 ' O ' ' N ' ' A' ' 104' ' ' LEU . 0.1 OUTLIER -57.42 -57.45 12.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.527 1.142 . . . . 0.0 110.014 -179.99 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -48.53 -38.24 19.82 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.456 1.098 . . . . 0.0 109.246 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -75.49 -30.01 59.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 109.289 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . 0.437 ' N ' ' O ' ' A' ' 101' ' ' SER . 11.1 tp -69.58 -61.89 1.6 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.508 1.13 . . . . 0.0 109.263 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 29.6 t-20 -43.31 -41.98 4.28 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.53 1.144 . . . . 0.0 109.287 -179.949 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -53.16 -58.45 7.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.115 . . . . 0.0 109.272 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 107' ' ' PHE . . . . . . . . . . . . . 6.4 t80 -52.41 -43.77 65.01 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 111.034 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 108' ' ' GLN . . . . . 0.432 ' O ' ' N ' ' A' ' 111' ' ' GLN . 23.5 mt-30 -57.95 -65.11 0.69 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.544 1.153 . . . . 0.0 110.309 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -47.29 -25.05 0.87 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.467 1.104 . . . . 0.0 109.296 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 110' ' ' VAL . . . . . 0.489 ' O ' ' CG2' ' A' ' 114' ' ' VAL . 26.6 t -83.68 -40.44 15.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 109.3 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 111' ' ' GLN . . . . . 0.432 ' N ' ' O ' ' A' ' 108' ' ' GLN . 3.3 pt20 -57.21 -37.25 71.95 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.46 1.1 . . . . 0.0 110.292 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.9 -63.73 1.0 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.443 1.09 . . . . 0.0 110.281 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -44.43 -41.8 6.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 0.0 110.257 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 114' ' ' VAL . . . . . 0.489 ' CG2' ' O ' ' A' ' 110' ' ' VAL . 96.7 t -53.23 -57.16 5.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 0.0 109.282 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 12.1 m -49.94 -52.64 31.82 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.112 . . . . 0.0 110.003 -179.953 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -47.99 -39.34 19.28 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.534 1.147 . . . . 0.0 110.309 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.44 -43.94 76.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.339 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 2.4 mm-40 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.454 1.096 . . . . 0.0 110.281 -179.999 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 8.5 m-20 . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.251 -0.648 . . . . 0.0 109.251 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' PHE . . . . . 0.527 ' CE1' ' CD1' ' A' ' 16' ' ' ILE . 30.0 t80 -36.42 -55.33 0.83 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 110.98 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 8.6 t -59.29 -66.45 0.51 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.107 . . . . 0.0 110.015 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 3.9 m -42.45 -47.58 5.06 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.546 1.153 . . . . 0.0 109.991 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . 0.439 ' O ' ' C ' ' A' ' 16' ' ' ILE . 22.7 mt -65.74 -64.9 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 109.319 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' ILE . . . . . 0.527 ' CD1' ' CE1' ' A' ' 12' ' ' PHE . 0.5 OUTLIER -37.09 -64.19 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.14 . . . . 0.0 109.274 -179.977 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' GLN . . . . . 0.406 ' C ' ' O ' ' A' ' 16' ' ' ILE . 4.2 mt-30 -38.24 -48.42 1.28 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 0.0 110.319 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 99.6 m -66.65 -43.76 83.75 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.462 1.102 . . . . 0.0 110.38 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' CYS . . . . . 0.428 ' N ' ' O ' ' A' ' 16' ' ' ILE . 32.7 m -54.71 -61.72 2.13 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.505 1.128 . . . . 0.0 108.346 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 8.5 p -44.92 -49.7 10.89 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.475 1.109 . . . . 0.0 109.996 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' GLY . . . . . 0.4 ' O ' ' C ' ' A' ' 22' ' ' ASN . . . -57.79 -60.66 8.57 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.512 1.133 . . . . 0.0 111.018 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . 0.4 ' C ' ' O ' ' A' ' 21' ' ' GLY . 35.8 m-20 -40.16 -57.58 1.66 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 0.769 . . . . 0.0 109.313 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 67.1 mt -43.66 -64.27 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.477 1.11 . . . . 0.0 109.307 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 1.6 mm100 -39.26 -61.25 0.8 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.125 . . . . 0.0 110.28 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' ARG . . . . . 0.426 ' O ' ' N ' ' A' ' 28' ' ' GLN . 1.8 mpt_? -49.4 -57.25 7.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 110.289 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 95.5 mt -42.46 -50.21 1.01 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.513 1.133 . . . . 0.0 109.295 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 3.8 t -68.3 -35.81 78.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 0.0 109.976 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' GLN . . . . . 0.426 ' N ' ' O ' ' A' ' 25' ' ' ARG . 10.1 mt-30 -60.23 -65.92 0.6 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.12 . . . . 0.0 110.303 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -48.28 -40.58 25.36 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.128 . . . . 0.0 109.281 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' THR . . . . . 0.445 ' CG2' HG22 ' A' ' 110' ' ' VAL . 2.3 m -61.23 -27.84 68.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.453 1.095 . . . . 0.0 110.404 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . 0.422 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -79.82 -37.89 34.15 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.474 1.108 . . . . 0.0 109.329 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 32' ' ' GLN . . . . . 0.41 ' O ' ' N ' ' A' ' 36' ' ' LEU . 0.2 OUTLIER -59.88 -37.14 78.49 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.514 1.134 . . . . 0.0 110.356 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.474 HG21 ' CE ' ' A' ' 37' ' ' MET . 1.6 mt -66.86 -47.18 83.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.121 . . . . 0.0 109.292 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 21.4 mttm -67.13 -31.96 72.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.284 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 3.2 m120 -77.54 -38.63 48.26 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 109.26 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.424 ' HB2' ' CD2' ' A' ' 53' ' ' LEU . 82.0 mt -80.93 -13.71 58.65 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.149 . . . . 0.0 109.303 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 37' ' ' MET . . . . . 0.474 ' CE ' HG21 ' A' ' 33' ' ' ILE . 3.1 ttm -62.72 -61.83 2.15 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.457 1.098 . . . . 0.0 110.963 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.449 1.093 . . . . 0.0 109.974 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 1.4 t-20 . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 53' ' ' LEU . . . . . 0.424 ' CD2' ' HB2' ' A' ' 36' ' ' LEU . 9.5 mt -55.59 -67.49 0.28 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.447 1.092 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 16.6 mt-30 -43.96 -61.44 1.45 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.545 1.153 . . . . 0.0 110.313 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -45.27 -50.53 11.76 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 110.294 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 4.2 mt -60.14 -43.17 95.9 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 109.267 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 57' ' ' GLN . . . . . 0.426 ' CG ' HD11 ' A' ' 33' ' ' ILE . 77.4 mt-30 -58.48 -67.11 0.39 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 0.0 110.261 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 58' ' ' HIS . . . . . 0.414 ' NE2' ' NE2' ' A' ' 62' ' ' GLN . 21.8 t60 -43.02 -53.51 4.77 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 109.629 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -42.89 -53.44 4.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 110.012 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 60' ' ' THR . . . . . . . . . . . . . 81.9 m -63.87 -39.14 93.49 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.508 1.13 . . . . 0.0 110.437 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 7.0 t-20 -47.96 -59.09 3.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.138 . . . . 0.0 109.269 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 62' ' ' GLN . . . . . 0.43 ' O ' ' C ' ' A' ' 63' ' ' LEU . 3.8 mm-40 -61.58 -55.04 35.13 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.478 1.111 . . . . 0.0 110.279 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 63' ' ' LEU . . . . . 0.43 ' C ' ' O ' ' A' ' 62' ' ' GLN . 5.6 mt -38.46 -43.8 0.87 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.472 1.107 . . . . 0.0 109.288 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -68.69 -51.69 38.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 109.272 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . 0.405 ' N ' ' O ' ' A' ' 62' ' ' GLN . 24.7 mttt -46.22 -29.75 1.72 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 0.0 109.34 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 4.0 mm-40 -81.57 -53.42 6.27 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 110.303 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 67' ' ' THR . . . . . 0.547 HG21 ' CD1' ' A' ' 100' ' ' PHE . 1.5 m -43.93 -47.2 8.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.466 1.104 . . . . 0.0 110.408 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 14.4 t-20 -61.65 -48.55 80.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 0.0 109.269 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -58.73 -40.85 84.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 110.29 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . 0.491 ' CD2' ' OE2' ' A' ' 73' ' ' GLU . 86.2 mt -69.51 -49.66 52.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 0.0 109.293 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 64.6 mt -52.06 -21.78 3.5 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.467 1.104 . . . . 0.0 109.3 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 17.7 mtpp -85.59 -46.62 10.63 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 0.0 109.244 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 73' ' ' GLU . . . . . 0.491 ' OE2' ' CD2' ' A' ' 70' ' ' LEU . 6.1 pt-20 -66.83 -24.89 66.21 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.528 1.142 . . . . 0.0 110.245 -179.941 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 74' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -63.18 -70.02 0.23 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.44 1.088 . . . . 0.0 109.28 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -50.48 -31.14 20.86 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.509 1.13 . . . . 0.0 111.034 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -56.69 -43.31 80.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 0.76 . . . . 0.0 109.979 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 60.7 mt -44.31 157.07 0.31 Allowed Pre-proline 0 C--N 1.324 -0.52 0 O-C-N 124.566 1.166 . . . . 0.0 109.262 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -172.63 1.31 Allowed 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.483 1.781 . . . . 0.0 111.043 179.951 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.2 mt -121.18 147.92 48.03 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.511 1.132 . . . . 0.0 109.32 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 80' ' ' PRO . . . . . 0.403 ' HG2' ' CB ' ' A' ' 85' ' ' GLU . 18.3 Cg_endo -75.04 143.39 28.88 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.501 1.79 . . . . 0.0 110.998 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -51.03 -26.07 5.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.561 1.163 . . . . 0.0 109.333 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -86.78 133.82 33.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 0.0 110.023 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 15.6 m -73.5 -33.36 64.76 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.117 . . . . 0.0 110.419 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -55.57 -41.64 73.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.132 . . . . 0.0 110.017 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 85' ' ' GLU . . . . . 0.403 ' CB ' ' HG2' ' A' ' 80' ' ' PRO . 25.7 mt-10 -72.2 -27.62 62.67 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.442 1.089 . . . . 0.0 110.262 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 69.1 mt-30 -66.71 -61.45 1.96 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 110.263 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 7.7 ptt180 -58.3 -19.81 37.76 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.125 . . . . 0.0 110.322 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -88.91 -34.39 16.95 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.13 . . . . 0.0 110.278 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -67.63 -39.94 84.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.461 1.1 . . . . 0.0 110.235 -179.924 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 90' ' ' ARG . . . . . 0.44 ' CG ' ' N ' ' A' ' 91' ' ' LEU . 5.1 ptm85 -67.29 -44.2 79.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 110.304 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . 0.44 ' N ' ' CG ' ' A' ' 90' ' ' ARG . 29.7 mt -47.01 -68.28 0.21 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 0.0 109.317 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 13.7 mm100 -40.34 -56.69 1.93 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.107 . . . . 0.0 110.373 179.95 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -54.18 -56.63 16.35 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.345 179.928 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 8.8 mm-40 -47.14 -52.28 15.91 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.449 1.093 . . . . 0.0 110.294 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.67 -38.45 87.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 110.282 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 96' ' ' LEU . . . . . 0.475 ' CD1' HD13 ' A' ' 16' ' ' ILE . 1.7 mt -67.97 -35.64 78.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 109.303 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 1.9 mtp -69.2 -29.67 67.69 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.486 1.116 . . . . 0.0 111.013 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -87.5 -43.97 11.65 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.0 109.303 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 16.8 m-20 -59.32 -48.24 82.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 0.0 109.285 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 100' ' ' PHE . . . . . 0.547 ' CD1' HG21 ' A' ' 67' ' ' THR . 20.8 t80 -57.57 -36.19 71.37 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.461 1.101 . . . . 0.0 110.986 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 101' ' ' SER . . . . . 0.412 ' O ' ' N ' ' A' ' 104' ' ' LEU . 0.1 OUTLIER -64.36 -57.64 8.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.109 . . . . 0.0 110.008 179.987 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -46.16 -40.15 10.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 109.307 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -73.41 -37.18 66.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 0.0 109.334 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . 0.412 ' N ' ' O ' ' A' ' 101' ' ' SER . 8.7 tp -65.09 -60.44 3.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 0.0 109.274 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 17.0 t-20 -44.57 -38.94 4.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.125 . . . . 0.0 109.307 -179.95 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 1.6 t-20 -56.34 -55.91 27.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.538 1.149 . . . . 0.0 109.319 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 107' ' ' PHE . . . . . . . . . . . . . 6.4 t80 -53.93 -47.63 71.04 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.511 1.132 . . . . 0.0 110.985 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 15.1 mt-30 -56.49 -59.73 4.55 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.542 1.151 . . . . 0.0 110.261 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -53.19 -20.67 4.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.137 . . . . 0.0 109.287 -179.926 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 110' ' ' VAL . . . . . 0.445 HG22 ' CG2' ' A' ' 30' ' ' THR . 31.9 t -89.32 -30.18 5.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.127 . . . . 0.0 109.281 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 2.4 pt20 -71.79 -34.96 69.83 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.527 1.142 . . . . 0.0 110.319 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.25 -33.97 55.92 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.12 . . . . 0.0 110.295 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.41 -31.34 63.8 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.543 1.152 . . . . 0.0 110.309 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 114' ' ' VAL . . . . . . . . . . . . . 23.6 t -69.33 -40.17 79.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 109.288 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -63.03 -47.55 82.56 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.496 1.123 . . . . 0.0 109.993 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 4.9 mt-10 -61.05 -27.79 68.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 0.0 110.277 -179.948 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 1.8 tppt? -75.54 -37.47 60.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.547 1.155 . . . . 0.0 109.29 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 8.1 mm-40 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 110.329 179.985 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . 0.432 ' O ' ' N ' ' A' ' 14' ' ' SER . 4.0 m-20 . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' PHE . . . . . 0.716 ' CE1' ' CD2' ' A' ' 74' ' ' LEU . 33.0 t80 -41.27 -53.8 3.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.45 1.094 . . . . 0.0 111.001 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -61.34 -35.05 76.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 110.068 179.952 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' SER . . . . . 0.432 ' N ' ' O ' ' A' ' 11' ' ' ASP . 48.6 m -70.4 -37.86 74.56 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.13 . . . . 0.0 110.0 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 41.5 mt -77.65 -40.59 28.08 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.518 1.136 . . . . 0.0 109.269 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' ILE . . . . . 0.558 ' CD1' ' CE2' ' A' ' 12' ' ' PHE . 0.7 OUTLIER -64.32 -68.63 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.142 . . . . 0.0 109.33 -179.985 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' GLN . . . . . 0.404 ' C ' ' O ' ' A' ' 16' ' ' ILE . 4.8 mt-30 -38.2 -53.58 1.44 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.122 . . . . 0.0 110.318 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' THR . . . . . 0.465 ' CG2' HD13 ' A' ' 70' ' ' LEU . 53.9 m -55.77 -43.63 76.94 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.548 1.155 . . . . 0.0 110.439 179.949 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' CYS . . . . . 0.442 ' N ' ' O ' ' A' ' 16' ' ' ILE . 21.4 m -58.84 -61.79 2.36 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 108.291 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 4.9 t -40.95 -60.65 1.14 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.113 . . . . 0.0 110.015 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' GLY . . . . . 0.403 ' O ' ' C ' ' A' ' 22' ' ' ASN . . . -49.33 -65.04 2.97 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.506 1.128 . . . . 0.0 110.992 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . 0.403 ' C ' ' O ' ' A' ' 21' ' ' GLY . 87.4 m-20 -40.13 -58.9 1.36 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.493 0.761 . . . . 0.0 109.311 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 74.2 mt -39.75 -64.68 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.307 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 3.8 mt-30 -38.3 -62.17 0.61 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.531 1.144 . . . . 0.0 110.273 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -47.84 -55.48 9.65 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.477 1.111 . . . . 0.0 110.287 -179.956 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 45.6 mt -43.37 -51.02 1.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 109.311 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -67.77 -35.52 78.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 110.003 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' GLN . . . . . 0.468 ' O ' ' N ' ' A' ' 31' ' ' ALA . 6.7 mt-30 -60.22 -65.79 0.63 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.547 1.154 . . . . 0.0 110.308 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.451 ' CB ' ' OG1' ' A' ' 60' ' ' THR . . . -47.54 -41.59 21.57 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 109.318 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' THR . . . . . 0.406 ' CG2' ' HB3' ' A' ' 106' ' ' ASN . 2.3 m -60.01 -29.23 68.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 110.411 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . 0.468 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -78.58 -38.44 40.15 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 109.308 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -61.82 -37.36 84.16 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.112 . . . . 0.0 110.264 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.472 HG21 ' CE ' ' A' ' 37' ' ' MET . 2.7 mt -67.9 -44.95 84.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.486 1.116 . . . . 0.0 109.284 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . 0.431 ' CD ' HG21 ' A' ' 110' ' ' VAL . 10.9 mttt -69.27 -28.31 66.19 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.466 1.104 . . . . 0.0 109.306 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 50.0 t-20 -81.35 -40.9 22.83 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 109.302 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.434 ' CD1' ' CD1' ' A' ' 56' ' ' LEU . 39.6 mt -77.73 -13.2 59.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 0.0 109.292 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 37' ' ' MET . . . . . 0.472 ' CE ' HG21 ' A' ' 33' ' ' ILE . 3.3 ttm -63.05 -69.35 0.27 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.439 1.087 . . . . 0.0 110.966 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.457 1.098 . . . . 0.0 109.97 -179.96 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 5.0 t-20 . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 53' ' ' LEU . . . . . 0.43 HD21 ' CB ' ' A' ' 36' ' ' LEU . 66.3 mt -47.09 -60.32 2.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.44 1.088 . . . . 0.0 109.297 179.964 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 54' ' ' GLN . . . . . 0.459 ' O ' ' N ' ' A' ' 57' ' ' GLN . 0.2 OUTLIER -54.94 -67.09 0.3 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.437 1.086 . . . . 0.0 110.255 -179.969 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -39.18 -32.58 0.1 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 0.0 110.261 -179.942 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 56' ' ' LEU . . . . . 0.434 ' CD1' ' CD1' ' A' ' 36' ' ' LEU . 8.0 mt -77.09 -50.25 13.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 0.0 109.273 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 57' ' ' GLN . . . . . 0.459 ' N ' ' O ' ' A' ' 54' ' ' GLN . 73.0 mt-30 -53.32 -56.15 18.97 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.526 1.141 . . . . 0.0 110.289 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 76.6 t60 -48.58 -54.17 15.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 109.606 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -40.73 -55.44 2.4 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 0.0 109.987 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 60' ' ' THR . . . . . 0.526 HG21 ' CD2' ' A' ' 107' ' ' PHE . 55.0 m -66.83 -45.88 76.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.453 1.096 . . . . 0.0 110.385 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 2.1 t-20 -43.97 -51.95 7.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 109.323 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 62' ' ' GLN . . . . . 0.413 ' O ' ' C ' ' A' ' 63' ' ' LEU . 9.8 mm-40 -60.95 -61.6 2.46 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.493 1.121 . . . . 0.0 110.265 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 63' ' ' LEU . . . . . 0.413 ' C ' ' O ' ' A' ' 62' ' ' GLN . 9.9 mt -39.26 -58.84 1.13 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.54 1.15 . . . . 0.0 109.335 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -43.59 -53.7 5.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -46.4 -49.05 18.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 109.3 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -68.41 -46.69 69.27 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 0.0 110.313 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 67' ' ' THR . . . . . 0.445 HG23 ' CD1' ' A' ' 100' ' ' PHE . 1.3 m -46.99 -57.65 4.79 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 110.41 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 25.4 t-20 -53.23 -48.76 67.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.099 . . . . 0.0 109.29 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 1.1 mt-10 -56.95 -44.96 83.08 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 110.291 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . 0.465 HD13 ' CG2' ' A' ' 18' ' ' THR . 45.5 mt -61.56 -47.53 85.11 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.117 . . . . 0.0 109.311 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 63.5 mt -55.21 -31.82 61.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.144 . . . . 0.0 109.26 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 19.8 mtpt -67.4 -46.78 72.23 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.528 1.143 . . . . 0.0 109.309 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 73' ' ' GLU . . . . . . . . . . . . . 14.1 mt-10 -58.15 -45.01 88.15 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 0.0 110.34 179.941 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 74' ' ' LEU . . . . . 0.716 ' CD2' ' CE1' ' A' ' 12' ' ' PHE . 0.8 OUTLIER -47.99 -65.62 0.54 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 0.0 109.329 -179.997 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -59.06 -19.74 46.57 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.51 1.131 . . . . 0.0 110.989 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -73.93 -44.99 53.23 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 0.766 . . . . 0.0 109.947 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 67.0 mt -41.86 154.07 0.26 Allowed Pre-proline 0 C--N 1.324 -0.53 0 O-C-N 124.536 1.147 . . . . 0.0 109.275 -179.976 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -165.27 0.27 Allowed 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.467 1.772 . . . . 0.0 111.041 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.2 mt -127.15 144.52 50.85 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.138 . . . . 0.0 109.247 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 80' ' ' PRO . . . . . 0.425 ' C ' ' N ' ' A' ' 82' ' ' SER . 18.2 Cg_endo -75.11 138.01 22.23 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.474 1.776 . . . . 0.0 110.966 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 1.6 mp -45.93 -25.5 0.55 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.106 . . . . 0.0 109.322 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 82' ' ' SER . . . . . 0.44 ' O ' ' NE2' ' A' ' 86' ' ' GLN . 0.5 OUTLIER -94.74 153.65 17.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 110.017 179.984 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 83' ' ' THR . . . . . 0.438 ' O ' ' N ' ' A' ' 86' ' ' GLN . 11.3 m -87.59 -42.25 12.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 110.362 -179.956 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -43.77 -29.79 0.57 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.129 . . . . 0.0 109.942 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 11.2 mm-40 -89.48 -36.14 15.57 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.524 1.14 . . . . 0.0 110.296 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 86' ' ' GLN . . . . . 0.44 ' NE2' ' O ' ' A' ' 82' ' ' SER . 47.1 mt-30 -53.88 -46.4 71.32 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.436 1.085 . . . . 0.0 110.257 -179.95 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -65.03 -57.01 9.77 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.55 1.156 . . . . 0.0 110.248 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 70.4 mm-40 -50.39 -23.89 2.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 110.31 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 89' ' ' GLN . . . . . 0.481 ' OE1' ' CE1' ' A' ' 12' ' ' PHE . 1.4 tt0 -80.19 -64.66 1.14 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.545 1.153 . . . . 0.0 110.331 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 17.6 ptp180 -58.58 -33.9 70.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 110.261 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 59.6 mt -57.8 -54.43 47.02 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.468 1.105 . . . . 0.0 109.29 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 21.7 mm100 -58.55 -42.52 88.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 110.258 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -63.56 -48.46 77.33 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.451 1.094 . . . . 0.0 109.306 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 13.5 mm-40 -48.93 -35.76 15.76 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.132 . . . . 0.0 110.295 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -80.52 -44.03 19.78 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.103 . . . . 0.0 110.349 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 96' ' ' LEU . . . . . 0.473 HD12 ' CD1' ' A' ' 74' ' ' LEU . 51.2 mt -51.66 -55.48 19.16 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.113 . . . . 0.0 109.286 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 58.4 mmm -48.59 -52.7 21.62 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.534 1.146 . . . . 0.0 110.989 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 98' ' ' ASN . . . . . 0.401 ' O ' ' C ' ' A' ' 99' ' ' ASP . 0.3 OUTLIER -63.9 -58.2 7.5 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 109.29 179.978 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 99' ' ' ASP . . . . . 0.401 ' C ' ' O ' ' A' ' 98' ' ' ASN . 29.6 m-20 -39.97 -56.5 1.82 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.456 1.098 . . . . 0.0 109.287 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 100' ' ' PHE . . . . . 0.445 ' CD1' HG23 ' A' ' 67' ' ' THR . 10.6 t80 -53.38 -59.62 4.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.133 . . . . 0.0 110.988 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 101' ' ' SER . . . . . 0.543 ' O ' ' N ' ' A' ' 105' ' ' ASN . 0.0 OUTLIER -40.34 -69.69 0.12 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.526 1.141 . . . . 0.0 110.008 -179.983 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 102' ' ' ALA . . . . . 0.461 ' C ' ' O ' ' A' ' 101' ' ' SER . . . -36.15 -41.76 0.27 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 109.32 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -75.27 -50.75 15.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.12 . . . . 0.0 109.302 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . 0.474 HD21 ' CG ' ' A' ' 108' ' ' GLN . 0.2 OUTLIER -57.92 -56.05 26.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.123 . . . . 0.0 109.334 179.967 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 105' ' ' ASN . . . . . 0.543 ' N ' ' O ' ' A' ' 101' ' ' SER . 6.1 t-20 -46.72 -44.1 18.5 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.485 1.116 . . . . 0.0 109.319 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 106' ' ' ASN . . . . . 0.406 ' HB3' ' CG2' ' A' ' 30' ' ' THR . 1.1 m-20 -51.73 -54.34 29.53 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.569 1.168 . . . . 0.0 109.27 -179.942 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 107' ' ' PHE . . . . . 0.526 ' CD2' HG21 ' A' ' 60' ' ' THR . 7.9 t80 -57.9 -38.9 76.67 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 111.012 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 108' ' ' GLN . . . . . 0.474 ' CG ' HD21 ' A' ' 104' ' ' LEU . 4.2 mm-40 -61.03 -57.0 14.48 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.488 1.117 . . . . 0.0 110.324 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -57.93 -21.08 42.02 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 109.335 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 110' ' ' VAL . . . . . 0.468 ' O ' ' CG2' ' A' ' 114' ' ' VAL . 37.5 t -88.6 -27.55 5.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.484 1.115 . . . . 0.0 109.283 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 111' ' ' GLN . . . . . 0.41 ' HG2' ' N ' ' A' ' 112' ' ' ARG . 1.7 pt20 -71.78 -34.7 69.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.14 . . . . 0.0 110.301 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 112' ' ' ARG . . . . . 0.41 ' N ' ' HG2' ' A' ' 111' ' ' GLN . 0.4 OUTLIER -80.08 -31.97 39.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 0.0 110.332 -179.979 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -76.51 -28.88 56.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.449 1.093 . . . . 0.0 110.281 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 114' ' ' VAL . . . . . 0.468 ' CG2' ' O ' ' A' ' 110' ' ' VAL . 25.0 t -71.57 -40.59 71.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 109.32 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 8.7 m -62.67 -51.53 66.86 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 110.026 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 31.2 mt-10 -54.33 -28.26 41.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.53 1.144 . . . . 0.0 110.276 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -71.33 -48.11 52.44 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.497 1.123 . . . . 0.0 109.302 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 5.8 mm-40 . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 110.294 179.994 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . 0.446 ' O ' ' N ' ' A' ' 14' ' ' SER . 27.0 t70 . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.356 -0.609 . . . . 0.0 109.356 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' PHE . . . . . 0.702 ' CE2' ' CD2' ' A' ' 74' ' ' LEU . 31.9 t80 -45.36 -48.6 13.36 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.485 1.115 . . . . 0.0 111.0 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.77 -25.33 66.43 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.505 1.128 . . . . 0.0 109.98 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' SER . . . . . 0.446 ' N ' ' O ' ' A' ' 11' ' ' ASP . 64.5 m -78.65 -32.9 47.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 109.983 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 58.8 mt -81.85 -39.25 16.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.461 1.101 . . . . 0.0 109.274 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' ILE . . . . . 0.554 HD13 ' CE1' ' A' ' 12' ' ' PHE . 0.8 OUTLIER -65.16 -68.28 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.279 -179.981 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 2.2 mt-30 -38.88 -55.88 1.46 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 110.262 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' THR . . . . . 0.473 ' CG2' HD12 ' A' ' 70' ' ' LEU . 62.4 m -52.95 -41.43 64.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.442 1.089 . . . . 0.0 110.387 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' CYS . . . . . 0.448 ' N ' ' O ' ' A' ' 16' ' ' ILE . 24.7 m -64.25 -61.25 2.36 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.441 1.088 . . . . 0.0 108.282 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 23.1 t -38.96 -50.97 1.79 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 110.014 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' GLY . . . . . 0.401 ' O ' ' C ' ' A' ' 22' ' ' ASN . . . -60.04 -65.17 3.56 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.482 1.114 . . . . 0.0 111.033 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . 0.413 ' O ' ' C ' ' A' ' 23' ' ' ILE . 17.5 m-20 -40.58 -57.79 1.76 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 0.781 . . . . 0.0 109.321 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . 0.413 ' C ' ' O ' ' A' ' 22' ' ' ASN . 48.0 mt -39.54 -61.99 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 0.0 109.263 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 55.0 mt-30 -43.49 -60.81 1.58 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 0.0 110.288 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -46.6 -55.28 7.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.518 1.136 . . . . 0.0 110.347 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 89.8 mt -45.87 -49.49 4.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 109.31 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -68.39 -33.14 73.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.144 . . . . 0.0 110.012 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' GLN . . . . . 0.418 ' O ' ' N ' ' A' ' 31' ' ' ALA . 7.2 mt-30 -63.87 -66.03 0.6 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 110.277 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.411 ' HA ' ' NE2' ' A' ' 32' ' ' GLN . . . -47.8 -41.14 22.88 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.475 1.109 . . . . 0.0 109.296 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 30' ' ' THR . . . . . 0.464 ' CG2' ' HB3' ' A' ' 106' ' ' ASN . 1.7 m -59.44 -29.76 68.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 110.434 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . 0.418 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -77.43 -39.99 45.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.454 1.096 . . . . 0.0 109.296 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 32' ' ' GLN . . . . . 0.446 ' HB3' ' CD1' ' A' ' 56' ' ' LEU . 0.3 OUTLIER -60.1 -39.45 86.19 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.531 1.144 . . . . 0.0 110.301 -179.976 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.486 HG22 ' CE ' ' A' ' 37' ' ' MET . 2.9 mt -62.4 -46.02 97.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.558 1.161 . . . . 0.0 109.324 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . 0.414 ' HE2' ' CG2' ' A' ' 110' ' ' VAL . 17.0 mttm -67.78 -43.77 78.96 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 109.276 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 68.0 m-20 -64.81 -35.87 82.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.414 ' CB ' HD23 ' A' ' 53' ' ' LEU . 58.8 mt -81.37 -13.02 58.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 109.263 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 37' ' ' MET . . . . . 0.486 ' CE ' HG22 ' A' ' 33' ' ' ILE . 4.6 ttm -78.11 -32.87 50.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 111.023 179.953 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 22.8 t . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.108 . . . . 0.0 109.986 179.998 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 7.0 t-20 . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.334 -0.617 . . . . 0.0 109.334 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 53' ' ' LEU . . . . . 0.414 HD23 ' CB ' ' A' ' 36' ' ' LEU . 17.8 mt -63.64 -67.08 0.46 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.104 . . . . 0.0 109.303 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -41.34 -51.63 3.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.549 1.155 . . . . 0.0 110.303 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -54.61 -53.0 60.45 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.473 1.108 . . . . 0.0 110.316 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 56' ' ' LEU . . . . . 0.446 ' CD1' ' HB3' ' A' ' 32' ' ' GLN . 6.3 mt -61.57 -38.33 87.1 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.524 1.14 . . . . 0.0 109.311 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 60.2 mt-30 -59.57 -68.32 0.29 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.462 1.101 . . . . 0.0 110.332 180.0 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 74.2 t60 -46.93 -50.85 18.2 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.556 1.16 . . . . 0.0 109.581 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 19.5 t -41.34 -43.83 2.6 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.527 1.142 . . . . 0.0 109.987 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 60' ' ' THR . . . . . . . . . . . . . 99.5 m -74.44 -42.13 59.66 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.121 . . . . 0.0 110.369 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 11.4 t-20 -47.93 -53.86 14.59 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.273 -179.939 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 62' ' ' GLN . . . . . 0.415 ' O ' ' C ' ' A' ' 63' ' ' LEU . 12.9 mm-40 -57.0 -61.95 2.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.108 . . . . 0.0 110.296 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 63' ' ' LEU . . . . . 0.415 ' C ' ' O ' ' A' ' 62' ' ' GLN . 11.0 mt -39.2 -62.71 0.62 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.537 1.148 . . . . 0.0 109.269 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -42.13 -56.48 2.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.446 1.091 . . . . 0.0 109.265 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -41.03 -57.13 2.11 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.101 . . . . 0.0 109.274 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 2.1 mt-10 -63.65 -45.09 91.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.483 1.115 . . . . 0.0 110.314 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 2.9 m -47.65 -58.14 4.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 110.382 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 9.7 t-20 -53.0 -49.56 65.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 109.33 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -55.74 -49.44 73.06 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.431 1.082 . . . . 0.0 110.255 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . 0.473 HD12 ' CG2' ' A' ' 18' ' ' THR . 39.9 mt -54.84 -44.56 74.06 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 0.0 109.352 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 36.6 mt -56.24 -42.1 76.8 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.109 . . . . 0.0 109.282 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -58.23 -45.65 87.33 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.5 1.125 . . . . 0.0 109.315 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 73' ' ' GLU . . . . . . . . . . . . . 9.3 mt-10 -59.28 -46.89 87.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.502 1.127 . . . . 0.0 110.339 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 74' ' ' LEU . . . . . 0.702 ' CD2' ' CE2' ' A' ' 12' ' ' PHE . 0.8 OUTLIER -43.23 -68.86 0.16 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.512 1.132 . . . . 0.0 109.253 179.992 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -57.13 -26.66 56.31 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.484 1.115 . . . . 0.0 110.976 -179.939 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -64.05 -39.53 94.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 0.756 . . . . 0.0 109.967 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . 0.469 ' CD1' ' HA ' ' A' ' 12' ' ' PHE . 63.1 mt -52.19 152.79 5.49 Favored Pre-proline 0 C--N 1.324 -0.516 0 O-C-N 124.5 1.125 . . . . 0.0 109.31 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.05 -167.16 0.4 Allowed 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.441 1.758 . . . . 0.0 110.982 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.4 mt -130.09 146.4 61.33 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.3 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 166.12 29.87 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.551 1.817 . . . . 0.0 110.986 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -70.19 -31.58 69.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.142 . . . . 0.0 109.265 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -84.84 142.04 30.03 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 110.058 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 66.2 m -79.61 -42.84 24.09 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.534 1.146 . . . . 0.0 110.397 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -43.8 -35.32 1.85 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 110.007 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 62.4 mm-40 -79.86 -43.91 21.43 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.478 1.111 . . . . 0.0 110.294 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 52.8 mt-30 -48.19 -43.13 31.51 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.474 1.109 . . . . 0.0 110.307 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 87' ' ' ARG . . . . . 0.424 ' C ' ' N ' ' A' ' 89' ' ' GLN . 0.0 OUTLIER -67.21 -63.86 0.97 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.548 1.155 . . . . 0.0 110.284 -179.979 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 27.5 mm-40 -42.14 -27.57 0.14 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.322 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 89' ' ' GLN . . . . . 0.424 ' N ' ' C ' ' A' ' 87' ' ' ARG . 6.7 mt-30 -80.15 -65.17 1.04 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.453 1.095 . . . . 0.0 110.302 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 14.1 ptt180 -53.79 -32.14 51.48 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 0.0 110.293 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 68.7 mt -57.46 -44.11 84.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.515 1.135 . . . . 0.0 109.307 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -67.62 -46.52 72.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 110.303 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -54.78 -60.35 3.48 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.527 1.142 . . . . 0.0 109.309 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 4.7 mm-40 -41.71 -44.83 3.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 110.273 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 2.1 ttp85 -69.85 -48.65 58.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.477 1.11 . . . . 0.0 110.324 -179.976 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 96' ' ' LEU . . . . . 0.49 HD12 ' CD1' ' A' ' 74' ' ' LEU . 28.3 mt -47.53 -42.39 23.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.455 1.097 . . . . 0.0 109.3 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 97' ' ' MET . . . . . 0.402 ' O ' ' OG ' ' A' ' 101' ' ' SER . 0.0 OUTLIER -61.84 -58.42 8.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 110.965 -179.972 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 98' ' ' ASN . . . . . 0.409 ' O ' ' C ' ' A' ' 99' ' ' ASP . 0.3 OUTLIER -58.83 -61.58 2.52 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.522 1.139 . . . . 0.0 109.333 179.99 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 99' ' ' ASP . . . . . 0.409 ' C ' ' O ' ' A' ' 98' ' ' ASN . 0.6 OUTLIER -39.69 -57.7 1.47 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 -179.987 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 9.3 t80 -51.01 -57.08 9.53 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.144 . . . . 0.0 110.991 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 101' ' ' SER . . . . . 0.542 ' O ' ' N ' ' A' ' 105' ' ' ASN . 0.0 OUTLIER -43.51 -69.39 0.14 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 110.022 179.938 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 102' ' ' ALA . . . . . 0.452 ' C ' ' O ' ' A' ' 101' ' ' SER . . . -36.96 -38.23 0.18 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.51 1.131 . . . . 0.0 109.293 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -77.36 -50.42 12.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.12 . . . . 0.0 109.259 -179.962 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . 0.469 ' N ' ' O ' ' A' ' 101' ' ' SER . 0.2 OUTLIER -61.51 -56.52 19.11 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 109.313 179.989 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 105' ' ' ASN . . . . . 0.542 ' N ' ' O ' ' A' ' 101' ' ' SER . 2.1 t-20 -45.81 -44.46 14.11 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.102 . . . . 0.0 109.246 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 106' ' ' ASN . . . . . 0.464 ' HB3' ' CG2' ' A' ' 30' ' ' THR . 1.7 m-20 -52.81 -53.12 53.01 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.521 1.138 . . . . 0.0 109.316 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 107' ' ' PHE . . . . . 0.402 ' O ' ' N ' ' A' ' 111' ' ' GLN . 9.7 t80 -57.36 -40.26 77.71 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.515 1.134 . . . . 0.0 111.015 179.944 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 108' ' ' GLN . . . . . 0.421 ' CG ' HD21 ' A' ' 104' ' ' LEU . 2.6 mt-30 -59.63 -59.64 5.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 0.0 110.303 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -54.72 -22.1 12.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 109.298 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 110' ' ' VAL . . . . . 0.414 ' CG2' ' HE2' ' A' ' 34' ' ' LYS . 43.6 t -87.05 -34.75 7.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.257 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 111' ' ' GLN . . . . . 0.402 ' N ' ' O ' ' A' ' 107' ' ' PHE . 1.3 pt20 -62.6 -37.62 86.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.107 . . . . 0.0 110.33 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.24 -52.09 31.22 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 110.273 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -55.21 -41.68 72.32 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.449 1.093 . . . . 0.0 110.272 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 114' ' ' VAL . . . . . . . . . . . . . 75.0 t -58.9 -42.98 87.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.554 1.159 . . . . 0.0 109.311 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 23.3 m -58.13 -54.28 48.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 110.02 179.97 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -50.36 -42.15 52.8 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.504 1.127 . . . . 0.0 110.309 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 2.3 mmpt? -59.7 -53.25 60.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 0.0 109.353 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 3.4 mm-40 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.52 1.137 . . . . 0.0 110.314 179.952 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . 0.42 ' O ' ' N ' ' A' ' 14' ' ' SER . 8.7 t0 . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.295 -0.631 . . . . 0.0 109.295 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' PHE . . . . . 0.571 ' CD2' ' CD2' ' A' ' 74' ' ' LEU . 28.4 t80 -44.4 -47.02 9.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.538 1.149 . . . . 0.0 110.972 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -67.74 -31.42 71.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 110.01 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' SER . . . . . 0.42 ' N ' ' O ' ' A' ' 11' ' ' ASP . 38.2 m -75.41 -38.57 59.77 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 109.987 -179.956 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 40.0 mt -73.6 -46.95 46.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 0.0 109.316 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' ILE . . . . . 0.541 ' CD1' ' CE1' ' A' ' 12' ' ' PHE . 0.4 OUTLIER -51.41 -66.3 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.437 1.086 . . . . 0.0 109.277 -179.996 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -38.49 -51.1 1.58 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.499 1.124 . . . . 0.0 110.327 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 96.3 m -58.85 -47.66 84.08 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 0.0 110.365 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 34.2 m -50.87 -54.56 22.91 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.498 1.123 . . . . 0.0 108.305 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 1.3 t -48.73 -57.52 6.19 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.474 1.109 . . . . 0.0 110.018 179.962 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -48.08 -63.21 3.74 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.511 1.132 . . . . 0.0 110.977 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 30.8 m-20 -42.21 -58.49 2.13 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 0.78 . . . . 0.0 109.305 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . 0.402 HD12 ' N ' ' A' ' 100' ' ' PHE . 63.5 mt -40.37 -61.39 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.143 . . . . 0.0 109.309 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 7.6 mm100 -42.12 -61.9 1.05 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 110.33 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' ARG . . . . . . . . . . . . . 1.8 mpt_? -45.26 -56.34 4.95 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 110.343 179.927 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 43.5 mt -44.3 -52.3 1.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 0.0 109.281 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 3.0 t -66.35 -35.21 79.78 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.128 . . . . 0.0 110.013 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' GLN . . . . . 0.436 ' O ' ' N ' ' A' ' 31' ' ' ALA . 12.6 mt-30 -62.98 -66.14 0.58 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 110.284 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -46.72 -42.8 17.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 0.0 109.322 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 30' ' ' THR . . . . . 0.429 ' CG2' HG23 ' A' ' 110' ' ' VAL . 2.0 m -57.47 -31.31 65.83 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.486 1.116 . . . . 0.0 110.418 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -76.27 -40.53 51.51 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.459 1.099 . . . . 0.0 109.315 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 32' ' ' GLN . . . . . 0.423 ' CB ' HD22 ' A' ' 56' ' ' LEU . 0.3 OUTLIER -60.34 -40.91 92.35 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 0.0 110.329 179.993 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.503 ' O ' ' N ' ' A' ' 37' ' ' MET . 4.0 mt -61.62 -47.49 93.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.145 . . . . 0.0 109.327 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . 0.461 ' HA ' ' CE ' ' A' ' 37' ' ' MET . 19.7 mttm -64.91 -37.6 88.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.469 1.105 . . . . 0.0 109.305 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -71.61 -34.19 69.63 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 109.282 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.543 ' CD1' ' CD1' ' A' ' 56' ' ' LEU . 30.5 mt -83.35 -24.35 32.11 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.51 1.131 . . . . 0.0 109.25 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 37' ' ' MET . . . . . 0.503 ' N ' ' O ' ' A' ' 33' ' ' ILE . 1.0 OUTLIER -58.15 -48.41 80.36 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.521 1.138 . . . . 0.0 110.957 -179.956 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 0.0 109.975 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 52' ' ' ASN . . . . . 0.403 ' ND2' HD12 ' A' ' 36' ' ' LEU . 8.7 t-20 . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 53' ' ' LEU . . . . . . . . . . . . . 18.8 mt -46.02 -62.95 1.11 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.544 1.153 . . . . 0.0 109.28 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 16.8 mt-30 -49.8 -65.21 0.6 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.558 1.161 . . . . 0.0 110.333 -179.968 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -42.76 -53.07 4.73 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.565 1.165 . . . . 0.0 110.278 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 56' ' ' LEU . . . . . 0.543 ' CD1' ' CD1' ' A' ' 36' ' ' LEU . 3.6 mt -54.07 -58.56 6.88 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 0.0 109.298 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 62.1 mt-30 -46.57 -62.12 1.51 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.142 . . . . 0.0 110.342 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -47.5 -57.32 5.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 109.56 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -39.28 -45.28 1.38 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.537 1.148 . . . . 0.0 109.965 -179.934 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 60' ' ' THR . . . . . . . . . . . . . 98.7 m -72.08 -46.21 57.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.556 1.16 . . . . 0.0 110.41 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -44.1 -53.4 6.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.475 1.11 . . . . 0.0 109.289 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 62' ' ' GLN . . . . . 0.422 ' O ' ' C ' ' A' ' 63' ' ' LEU . 1.4 mt-30 -59.39 -59.97 4.6 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.438 1.086 . . . . 0.0 110.282 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 63' ' ' LEU . . . . . 0.422 ' C ' ' O ' ' A' ' 62' ' ' GLN . 9.5 mt -38.32 -60.33 0.79 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.494 1.121 . . . . 0.0 109.271 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -42.81 -60.68 1.5 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 109.342 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -42.96 -51.44 5.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 0.0 109.303 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -58.51 -48.84 79.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.522 1.139 . . . . 0.0 110.274 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 1.6 m -53.57 -53.14 55.96 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 0.0 110.386 -179.966 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 23.0 t30 -56.94 -41.8 78.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 0.0 109.34 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 19.4 mm-40 -61.51 -40.29 94.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.517 1.135 . . . . 0.0 110.303 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . 0.4 ' O ' ' N ' ' A' ' 74' ' ' LEU . 76.5 mt -70.08 -48.63 56.95 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 109.275 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 71' ' ' LEU . . . . . 0.45 ' CD1' ' SD ' ' A' ' 97' ' ' MET . 87.7 mt -53.62 -20.92 5.81 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 6.2 mtpp -88.21 -37.79 15.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.108 . . . . 0.0 109.303 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 73' ' ' GLU . . . . . . . . . . . . . 5.7 pt-20 -76.83 -23.07 52.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 110.3 179.967 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 74' ' ' LEU . . . . . 0.571 ' CD2' ' CD2' ' A' ' 12' ' ' PHE . 0.5 OUTLIER -66.01 -67.42 0.45 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.522 1.139 . . . . 0.0 109.285 -179.969 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -54.73 -23.74 30.41 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.482 1.114 . . . . 0.0 110.989 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -61.6 -44.41 97.05 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.526 0.78 . . . . 0.0 109.995 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 62.1 mt -43.22 157.33 0.25 Allowed Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.125 . . . . 0.0 109.306 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 -172.63 1.31 Allowed 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.438 1.757 . . . . 0.0 110.975 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.2 mt -113.36 148.11 38.9 Favored Pre-proline 0 C--N 1.326 -0.453 0 O-C-N 124.449 1.093 . . . . 0.0 109.328 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 140.39 25.37 Favored 'Trans proline' 0 C--N 1.359 1.13 0 O-C-N 124.485 1.781 . . . . 0.0 111.018 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 1.8 mp -47.93 -24.87 1.15 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 109.258 -179.97 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -91.33 136.67 32.94 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.113 . . . . 0.0 109.997 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 19.6 m -78.23 -18.89 54.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.479 1.112 . . . . 0.0 110.394 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -69.81 -33.08 71.85 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 109.992 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 35.4 mm-40 -86.38 -16.1 38.36 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.128 . . . . 0.0 110.289 -179.966 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 68.4 mt-30 -66.5 -66.98 0.48 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.116 . . . . 0.0 110.281 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 13.5 ptt180 -55.32 -41.33 72.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.497 1.123 . . . . 0.0 110.312 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 56.9 mm-40 -60.61 -29.37 69.18 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.5 1.125 . . . . 0.0 110.31 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 3.4 mt-30 -73.41 -61.03 1.97 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.548 1.155 . . . . 0.0 110.288 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 1.5 ptt180 -56.63 -38.51 72.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.481 1.113 . . . . 0.0 110.315 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 53.2 mt -59.87 -52.02 67.21 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 109.33 179.951 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 9.2 mm100 -53.72 -41.45 67.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 110.34 179.94 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -69.07 -44.34 72.78 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.569 1.168 . . . . 0.0 109.291 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 20.2 mm-40 -48.58 -46.1 38.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 110.285 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 8.4 mmt180 -67.96 -41.3 82.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.469 1.106 . . . . 0.0 110.292 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 96' ' ' LEU . . . . . . . . . . . . . 25.8 mt -54.28 -47.42 72.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.293 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 97' ' ' MET . . . . . 0.45 ' SD ' ' CD1' ' A' ' 71' ' ' LEU . 33.3 mmm -59.14 -48.84 80.13 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 110.997 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -59.4 -59.57 5.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.261 -179.946 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -45.93 -56.37 5.56 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.549 1.156 . . . . 0.0 109.315 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 100' ' ' PHE . . . . . 0.402 ' N ' HD12 ' A' ' 23' ' ' ILE . 36.7 t80 -52.09 -45.33 64.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 0.0 110.991 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 101' ' ' SER . . . . . 0.42 ' O ' ' N ' ' A' ' 104' ' ' LEU . 0.1 OUTLIER -56.68 -56.92 15.3 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.136 . . . . 0.0 109.988 -179.971 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -47.43 -37.16 11.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 109.334 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -75.82 -34.89 60.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.109 . . . . 0.0 109.317 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . 0.42 ' N ' ' O ' ' A' ' 101' ' ' SER . 11.2 tp -64.37 -61.51 2.18 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.46 1.1 . . . . 0.0 109.31 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 53.9 t-20 -41.71 -45.84 3.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.111 . . . . 0.0 109.305 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 1.3 m-20 -49.22 -60.57 2.69 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 109.331 179.96 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 107' ' ' PHE . . . . . . . . . . . . . 6.0 t80 -50.4 -46.96 56.55 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.538 1.149 . . . . 0.0 111.033 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 29.6 mt-30 -56.77 -59.78 4.52 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.511 1.132 . . . . 0.0 110.288 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -52.76 -21.81 4.54 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.535 1.147 . . . . 0.0 109.328 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 110' ' ' VAL . . . . . 0.5 ' O ' ' CG2' ' A' ' 114' ' ' VAL . 23.1 t -87.33 -40.72 14.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.484 1.115 . . . . 0.0 109.312 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 2.1 pt20 -56.94 -38.12 72.49 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.521 1.138 . . . . 0.0 110.301 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.23 -50.95 23.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.457 1.098 . . . . 0.0 110.299 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -57.82 -41.31 81.95 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.488 1.117 . . . . 0.0 110.29 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 114' ' ' VAL . . . . . 0.5 ' CG2' ' O ' ' A' ' 110' ' ' VAL . 96.2 t -59.0 -51.79 68.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.45 1.094 . . . . 0.0 109.276 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 49.7 m -54.37 -51.04 66.04 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 1.145 . . . . 0.0 110.027 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -46.29 -44.09 16.3 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.432 1.082 . . . . 0.0 110.291 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -59.28 -53.11 61.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.412 1.07 . . . . 0.0 109.313 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 3.5 mm-40 . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.481 1.113 . . . . 0.0 110.337 179.97 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . 0.459 ' O ' ' N ' ' A' ' 14' ' ' SER . 3.7 m-20 . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.276 -0.639 . . . . 0.0 109.276 . . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' PHE . . . . . 0.684 ' CE2' ' CD2' ' A' ' 74' ' ' LEU . 27.7 t80 -38.42 -56.56 1.24 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 111.026 179.94 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 7.1 t -60.53 -36.71 79.07 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.504 1.128 . . . . 0.0 110.001 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' SER . . . . . 0.459 ' N ' ' O ' ' A' ' 11' ' ' ASP . 71.7 m -68.59 -34.45 75.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.969 -179.945 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . 0.42 ' N ' ' O ' ' A' ' 11' ' ' ASP . 36.5 mt -80.89 -38.2 16.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 0.0 109.312 -180.0 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' ILE . . . . . 0.551 HD12 ' CE1' ' A' ' 12' ' ' PHE . 0.6 OUTLIER -63.98 -69.57 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.099 . . . . 0.0 109.313 179.995 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -38.71 -56.94 1.26 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 110.268 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 23.6 m -53.41 -47.24 69.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.492 1.12 . . . . 0.0 110.352 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 26.5 m -55.07 -48.94 72.84 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 0.0 108.25 -179.929 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 15.1 t -47.99 -47.49 33.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.525 1.141 . . . . 0.0 109.989 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -58.09 -57.75 18.21 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.467 1.104 . . . . 0.0 110.994 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 24.2 m-80 -41.23 -59.21 1.58 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 0.756 . . . . 0.0 109.268 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . 0.41 HD11 ' N ' ' A' ' 100' ' ' PHE . 46.8 mt -46.99 -61.74 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 109.296 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 4.0 mm-40 -40.48 -61.23 0.95 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 110.312 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' ARG . . . . . . . . . . . . . 4.2 mpt_? -51.24 -55.26 19.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 110.331 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.465 ' HA ' ' CG2' ' A' ' 60' ' ' THR . 39.5 mt -40.6 -55.03 0.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.447 1.092 . . . . 0.0 109.29 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 96.0 p -64.33 -42.97 96.01 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.477 1.111 . . . . 0.0 110.044 179.964 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' GLN . . . . . 0.422 ' O ' ' N ' ' A' ' 31' ' ' ALA . 7.8 mt-30 -53.41 -65.87 0.49 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.118 . . . . 0.0 110.278 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.424 ' HA ' ' NE2' ' A' ' 32' ' ' GLN . . . -48.56 -40.39 27.0 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.516 1.135 . . . . 0.0 109.263 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 2.2 m -61.31 -27.09 68.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 0.0 110.437 -179.978 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . 0.422 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -80.87 -37.12 30.4 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.536 1.147 . . . . 0.0 109.323 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 32' ' ' GLN . . . . . 0.462 ' HB3' ' CD1' ' A' ' 56' ' ' LEU . 0.1 OUTLIER -61.83 -37.77 85.7 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.49 1.118 . . . . 0.0 110.31 179.951 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.47 HG23 ' CE ' ' A' ' 37' ' ' MET . 2.0 mt -66.03 -45.39 90.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 109.307 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 23.9 mttm -67.97 -32.73 73.35 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.554 1.159 . . . . 0.0 109.318 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 8.0 t30 -76.31 -40.88 50.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.471 1.107 . . . . 0.0 109.313 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . . . . . . . . . 52.0 mt -79.09 -13.46 59.73 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.523 1.14 . . . . 0.0 109.29 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 37' ' ' MET . . . . . 0.47 ' CE ' HG23 ' A' ' 33' ' ' ILE . 3.1 ttm -61.23 -65.6 0.67 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 0.0 110.957 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 21.2 m . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 0.0 110.041 179.99 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 5.7 t-20 . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 53' ' ' LEU . . . . . . . . . . . . . 12.5 mt -66.41 -59.92 3.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.141 . . . . 0.0 109.27 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 3.7 mm-40 -47.75 -57.83 5.08 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.46 1.1 . . . . 0.0 110.28 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -47.29 -44.57 23.44 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 110.286 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 56' ' ' LEU . . . . . 0.462 ' CD1' ' HB3' ' A' ' 32' ' ' GLN . 7.3 mt -70.26 -45.25 66.78 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.267 -179.946 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 41.0 mt-30 -57.39 -56.82 16.89 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 110.319 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 3.3 t-160 -53.5 -53.5 50.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.148 . . . . 0.0 109.602 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -39.31 -59.18 1.09 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.511 1.132 . . . . 0.0 109.988 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 60' ' ' THR . . . . . 0.465 ' CG2' ' HA ' ' A' ' 26' ' ' ILE . 84.5 m -56.19 -46.03 79.58 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.475 1.109 . . . . 0.0 110.382 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 1.9 t30 -42.39 -56.35 3.03 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 0.0 109.293 -179.947 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 62' ' ' GLN . . . . . 0.414 ' O ' ' C ' ' A' ' 63' ' ' LEU . 17.2 mm-40 -57.9 -62.35 1.87 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 110.288 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 63' ' ' LEU . . . . . 0.414 ' C ' ' O ' ' A' ' 62' ' ' GLN . 12.4 mt -38.88 -56.11 1.43 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 109.299 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -48.86 -53.55 18.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.56 1.163 . . . . 0.0 109.344 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -48.11 -51.07 26.24 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 109.256 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 16.8 mt-10 -58.46 -45.28 88.92 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 110.284 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -50.68 -51.84 45.62 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.135 . . . . 0.0 110.398 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 12.1 t-20 -51.12 -61.43 2.23 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.143 . . . . 0.0 109.297 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 69' ' ' GLU . . . . . 0.521 ' O ' ' HG2' ' A' ' 73' ' ' GLU . 10.7 mt-10 -49.77 -57.0 8.21 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.455 1.097 . . . . 0.0 110.346 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . 0.421 ' HA ' ' HG2' ' A' ' 73' ' ' GLU . 27.9 mt -50.39 -43.17 54.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.108 . . . . 0.0 109.296 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 72.6 mt -68.25 -20.45 64.8 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.536 1.148 . . . . 0.0 109.281 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . 0.452 ' N ' ' O ' ' A' ' 69' ' ' GLU . 28.5 mtpt -82.54 -16.47 48.5 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.535 1.147 . . . . 0.0 109.235 -179.961 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 73' ' ' GLU . . . . . 0.523 ' CA ' ' OE1' ' A' ' 73' ' ' GLU . 0.2 OUTLIER -92.99 -40.75 10.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.471 1.107 . . . . 0.0 110.256 -179.964 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 74' ' ' LEU . . . . . 0.684 ' CD2' ' CE2' ' A' ' 12' ' ' PHE . 0.4 OUTLIER -47.1 -71.74 0.07 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.513 1.133 . . . . 0.0 109.317 179.999 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -51.72 -31.89 31.53 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.487 1.117 . . . . 0.0 110.985 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -58.6 -43.09 89.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 0.748 . . . . 0.0 109.983 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 68.4 mt -45.5 154.31 0.53 Allowed Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 109.333 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 169.17 23.21 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.534 1.807 . . . . 0.0 111.018 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 79' ' ' LEU . . . . . 0.571 ' CD2' ' N ' ' A' ' 79' ' ' LEU . 0.2 OUTLIER -102.04 147.95 34.65 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.549 1.156 . . . . 0.0 109.296 179.98 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.96 160.21 40.56 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.494 1.786 . . . . 0.0 111.008 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -65.24 -29.97 70.81 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.45 1.094 . . . . 0.0 109.285 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 2.7 m -88.14 148.16 24.56 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.138 . . . . 0.0 110.009 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 87.8 m -83.6 -41.05 18.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 110.4 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -45.95 -29.84 1.56 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.459 1.1 . . . . 0.0 110.001 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 66.9 mm-40 -86.49 -38.06 17.65 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.515 1.134 . . . . 0.0 110.317 179.972 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 50.5 mt-30 -51.43 -51.63 53.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 110.332 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.86 -53.14 59.9 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 110.252 -179.948 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 71.1 mm-40 -54.03 -31.38 51.18 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 110.321 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 7.5 mt-30 -72.92 -67.48 0.56 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.541 1.15 . . . . 0.0 110.294 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -52.35 -35.31 50.82 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.472 1.107 . . . . 0.0 110.291 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 52.9 mt -62.22 -50.38 72.0 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.137 . . . . 0.0 109.305 -179.96 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -52.1 -52.56 50.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.45 1.093 . . . . 0.0 110.267 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -59.27 -52.03 67.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.262 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 17.9 mm-40 -44.76 -40.22 5.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 0.0 110.288 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 95' ' ' ARG . . . . . 0.402 ' HB2' ' NH1' ' A' ' 95' ' ' ARG . 0.8 OUTLIER -73.97 -38.96 64.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 110.304 -179.984 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 96' ' ' LEU . . . . . 0.404 ' CD1' HD11 ' A' ' 16' ' ' ILE . 89.9 mt -58.28 -39.92 80.53 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.543 1.152 . . . . 0.0 109.294 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -66.49 -56.37 11.22 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.472 1.107 . . . . 0.0 111.0 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -54.51 -61.14 2.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.105 . . . . 0.0 109.277 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 11.3 m-20 -47.61 -47.74 28.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.486 1.116 . . . . 0.0 109.26 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 100' ' ' PHE . . . . . 0.41 ' N ' HD11 ' A' ' 23' ' ' ILE . 37.0 t80 -60.04 -41.52 92.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 0.0 110.963 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -63.06 -56.57 15.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 110.019 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -47.46 -38.87 14.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 109.3 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -75.02 -39.0 61.36 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.415 1.072 . . . . 0.0 109.278 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 9.1 tp -61.3 -62.1 2.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.538 1.149 . . . . 0.0 109.322 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 11.7 t-20 -41.34 -45.53 3.05 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.286 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -49.9 -59.13 4.15 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.555 1.16 . . . . 0.0 109.301 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 107' ' ' PHE . . . . . 0.412 ' O ' ' N ' ' A' ' 111' ' ' GLN . 6.5 t80 -50.94 -48.72 60.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 111.012 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 11.9 mt-30 -54.95 -57.39 11.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.142 . . . . 0.0 110.31 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -55.58 -21.2 16.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 0.0 109.267 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 110' ' ' VAL . . . . . . . . . . . . . 28.5 t -89.05 -30.89 5.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.561 1.163 . . . . 0.0 109.304 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 111' ' ' GLN . . . . . 0.412 ' N ' ' O ' ' A' ' 107' ' ' PHE . 1.9 pt20 -70.0 -35.49 74.42 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.547 1.155 . . . . 0.0 110.252 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.39 -31.88 54.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 0.0 110.293 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.44 -30.91 60.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 0.0 110.29 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 114' ' ' VAL . . . . . . . . . . . . . 17.3 t -67.13 -52.36 44.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.462 1.101 . . . . 0.0 109.285 -179.953 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 4.7 m -49.34 -61.17 2.24 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.117 . . . . 0.0 109.996 179.967 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 3.8 mt-10 -43.21 -46.28 6.0 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.555 1.16 . . . . 0.0 110.281 -179.978 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 10.9 tptt -56.4 -62.31 1.81 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 109.294 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 3.8 mm-40 . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.426 1.079 . . . . 0.0 110.323 -179.997 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . 0.454 ' O ' ' N ' ' A' ' 14' ' ' SER . 79.5 m-20 . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.319 -0.622 . . . . 0.0 109.319 . . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' PHE . . . . . 0.551 ' CE1' ' CD1' ' A' ' 16' ' ' ILE . 31.0 t80 -35.77 -58.14 0.63 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.525 1.141 . . . . 0.0 110.966 -179.962 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 54.1 m -54.53 -44.67 73.01 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 110.023 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' SER . . . . . 0.454 ' N ' ' O ' ' A' ' 11' ' ' ASP . 44.7 m -60.29 -29.44 68.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.991 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 15.4 mt -86.0 -30.23 6.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.114 . . . . 0.0 109.323 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' ILE . . . . . 0.551 ' CD1' ' CE1' ' A' ' 12' ' ' PHE . 3.3 mm -61.01 -66.33 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.145 . . . . 0.0 109.317 179.93 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -41.46 -57.95 2.04 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.444 1.09 . . . . 0.0 110.295 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 46.0 m -51.94 -44.17 63.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 110.394 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 23.4 m -60.63 -51.85 67.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 108.296 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 17.9 t -53.67 -61.04 2.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 0.0 110.005 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -46.07 -58.75 5.47 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.445 1.091 . . . . 0.0 110.994 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 50.9 m-20 -41.83 -58.19 2.1 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.495 0.762 . . . . 0.0 109.269 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . 0.416 HD12 ' N ' ' A' ' 100' ' ' PHE . 34.6 mt -44.13 -61.59 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.45 1.094 . . . . 0.0 109.326 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 2.3 mt-30 -40.57 -62.67 0.74 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 0.0 110.282 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' ARG . . . . . 0.428 ' O ' ' N ' ' A' ' 29' ' ' ALA . 0.0 OUTLIER -43.7 -59.84 2.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.502 1.126 . . . . 0.0 110.289 179.997 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.408 ' C ' ' O ' ' A' ' 25' ' ' ARG . 7.4 mt -39.64 -59.08 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.0 109.294 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -60.21 -40.38 89.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.553 1.158 . . . . 0.0 109.941 -179.931 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' GLN . . . . . 0.448 ' O ' ' N ' ' A' ' 31' ' ' ALA . 17.2 mt-30 -61.29 -66.57 0.51 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 0.0 110.331 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.428 ' N ' ' O ' ' A' ' 25' ' ' ARG . . . -45.04 -44.5 10.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 109.254 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 1.5 m -54.86 -35.55 64.14 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.125 . . . . 0.0 110.406 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -70.92 -44.31 66.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 109.308 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -53.37 -45.05 69.07 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 110.299 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.482 ' CG2' ' HE1' ' A' ' 37' ' ' MET . 4.6 mt -59.82 -50.84 78.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.124 . . . . 0.0 109.298 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . 0.467 ' HA ' ' CE ' ' A' ' 37' ' ' MET . 17.9 mtmt -57.83 -37.33 73.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 109.309 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 1.5 m120 -71.74 -44.89 63.31 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.259 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.521 ' CD1' ' CD1' ' A' ' 56' ' ' LEU . 13.6 mt -71.02 -19.61 62.49 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.109 . . . . 0.0 109.298 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 37' ' ' MET . . . . . 0.482 ' HE1' ' CG2' ' A' ' 33' ' ' ILE . 0.6 OUTLIER -67.7 -52.02 42.74 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 111.048 -179.99 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.121 . . . . 0.0 109.981 179.948 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 52' ' ' ASN . . . . . 0.478 ' O ' ' N ' ' A' ' 56' ' ' LEU . 12.5 m-20 . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.334 -0.617 . . . . 0.0 109.334 . . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 53' ' ' LEU . . . . . 0.401 ' C ' ' O ' ' A' ' 52' ' ' ASN . 25.6 mt -40.22 -48.05 2.53 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 0.0 109.309 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -71.17 -37.12 72.21 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.522 1.138 . . . . 0.0 110.333 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . 0.466 ' N ' ' O ' ' A' ' 52' ' ' ASN . 0.9 OUTLIER -69.12 -23.46 63.99 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.108 . . . . 0.0 110.24 -179.98 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 56' ' ' LEU . . . . . 0.521 ' CD1' ' CD1' ' A' ' 36' ' ' LEU . 4.0 mt -83.02 -46.47 12.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 0.0 109.291 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 46.5 mt-30 -55.9 -55.26 34.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 0.0 110.312 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 9.2 t-160 -52.74 -59.43 4.49 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 109.593 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -39.73 -55.39 1.93 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 109.976 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 60' ' ' THR . . . . . . . . . . . . . 90.2 m -64.91 -43.6 92.32 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.515 1.134 . . . . 0.0 110.399 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 5.1 t30 -45.9 -56.44 5.43 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.518 1.136 . . . . 0.0 109.276 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 62' ' ' GLN . . . . . 0.42 ' O ' ' C ' ' A' ' 63' ' ' LEU . 4.6 mm-40 -59.76 -59.22 5.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 110.257 -179.958 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 63' ' ' LEU . . . . . 0.42 ' C ' ' O ' ' A' ' 62' ' ' GLN . 11.3 mt -38.62 -58.95 0.98 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.534 1.146 . . . . 0.0 109.284 -179.933 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -46.74 -59.67 2.89 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 109.254 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.6 -52.77 2.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 109.304 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -60.03 -48.76 80.39 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.127 . . . . 0.0 110.341 179.952 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 1.3 m -48.36 -57.11 6.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.139 . . . . 0.0 110.35 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 1.5 t-20 -55.79 -39.53 71.41 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.509 1.131 . . . . 0.0 109.295 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -64.92 -44.99 87.71 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 110.257 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 69.3 mt -67.67 -48.13 67.52 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.145 . . . . 0.0 109.27 -179.953 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 74.9 mt -53.56 -20.87 5.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.141 . . . . 0.0 109.296 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 12.0 mtpp -88.13 -40.79 13.48 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.442 1.089 . . . . 0.0 109.272 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 73' ' ' GLU . . . . . . . . . . . . . 6.4 pt-20 -73.0 -25.84 61.12 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 110.304 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 74' ' ' LEU . . . . . 0.523 HD21 ' CE2' ' A' ' 12' ' ' PHE . 0.5 OUTLIER -64.82 -67.15 0.46 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.1 . . . . 0.0 109.295 -179.987 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -54.48 -26.13 36.89 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.48 1.113 . . . . 0.0 110.979 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -61.05 -41.42 96.55 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.513 0.773 . . . . 0.0 109.987 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 48.8 mt -46.77 156.99 0.49 Allowed Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.508 1.13 . . . . 0.0 109.305 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 -168.51 0.52 Allowed 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.45 1.763 . . . . 0.0 110.973 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.2 mt -122.68 147.3 50.26 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.13 . . . . 0.0 109.312 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 80' ' ' PRO . . . . . 0.431 ' HG2' ' CB ' ' A' ' 85' ' ' GLU . 18.4 Cg_endo -74.91 163.99 34.37 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.44 1.758 . . . . 0.0 111.03 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -67.67 -31.44 71.42 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.133 . . . . 0.0 109.263 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -82.6 126.75 32.66 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.479 1.112 . . . . 0.0 109.956 -179.959 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 87.3 m -66.19 -37.61 86.01 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.471 1.107 . . . . 0.0 110.426 179.961 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 84' ' ' SER . . . . . 0.479 ' O ' ' CG ' ' A' ' 88' ' ' GLN . 24.5 m -51.7 -28.61 15.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.12 . . . . 0.0 110.014 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 85' ' ' GLU . . . . . 0.431 ' CB ' ' HG2' ' A' ' 80' ' ' PRO . 48.9 mm-40 -89.11 -35.5 16.26 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.46 1.1 . . . . 0.0 110.304 -179.957 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 77.5 mt-30 -50.48 -64.89 0.67 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 0.0 110.315 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 87' ' ' ARG . . . . . 0.512 ' CZ ' ' HB3' ' A' ' 87' ' ' ARG . 4.9 ptp180 -56.92 -50.66 71.91 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.48 1.112 . . . . 0.0 110.28 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 88' ' ' GLN . . . . . 0.479 ' CG ' ' O ' ' A' ' 84' ' ' SER . 65.4 mm-40 -51.09 -24.14 3.73 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 0.0 110.305 -179.951 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 89' ' ' GLN . . . . . 0.42 ' HG2' ' CZ ' ' A' ' 12' ' ' PHE . 0.9 OUTLIER -78.63 -65.93 0.92 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.453 1.096 . . . . 0.0 110.297 179.98 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -57.5 -33.89 68.51 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 0.0 110.312 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 20.3 mt -58.84 -54.26 49.11 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.457 1.098 . . . . 0.0 109.291 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 15.2 mm100 -53.23 -62.82 1.4 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.13 . . . . 0.0 110.28 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 1.6 ttpt -46.02 -58.37 3.64 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.428 1.08 . . . . 0.0 109.308 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 23.4 mm-40 -41.32 -55.01 2.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.317 179.966 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 13.6 mmt85 -58.79 -46.3 87.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.508 1.13 . . . . 0.0 110.254 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 96' ' ' LEU . . . . . 0.451 ' CD1' HD12 ' A' ' 16' ' ' ILE . 1.4 mt -54.81 -42.57 72.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 109.276 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 5.7 mtp -60.76 -50.39 73.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.13 . . . . 0.0 110.998 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -63.93 -37.89 89.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.52 1.138 . . . . 0.0 109.334 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 67.2 m-20 -62.69 -59.25 5.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.46 1.1 . . . . 0.0 109.323 179.943 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 100' ' ' PHE . . . . . 0.43 ' O ' ' N ' ' A' ' 104' ' ' LEU . 42.8 t80 -49.17 -40.32 32.58 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 0.0 110.976 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -56.28 -58.61 7.23 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.528 1.143 . . . . 0.0 110.05 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -48.46 -41.29 29.15 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.481 1.113 . . . . 0.0 109.299 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -72.13 -35.79 69.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.535 1.147 . . . . 0.0 109.275 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . 0.43 ' N ' ' O ' ' A' ' 100' ' ' PHE . 10.2 tp -62.54 -59.18 5.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.128 . . . . 0.0 109.324 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 34.5 t-20 -44.85 -47.34 11.07 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.433 1.083 . . . . 0.0 109.335 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 1.6 m-20 -47.22 -56.51 6.57 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.114 . . . . 0.0 109.283 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 107' ' ' PHE . . . . . . . . . . . . . 6.7 t80 -53.46 -44.69 69.11 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 0.0 110.982 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 28.4 mt-30 -56.7 -62.06 1.99 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 110.295 -179.953 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -50.17 -25.12 3.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.535 1.147 . . . . 0.0 109.282 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 110' ' ' VAL . . . . . 0.46 ' CG2' ' HE2' ' A' ' 34' ' ' LYS . 23.4 t -83.6 -40.12 15.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 109.283 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 1.8 pt20 -56.74 -38.05 71.87 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 110.338 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 112' ' ' ARG . . . . . 0.493 ' C ' ' CD ' ' A' ' 112' ' ' ARG . 0.0 OUTLIER -72.34 -53.75 11.46 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.507 1.13 . . . . 0.0 110.302 179.992 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -55.27 -42.55 73.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 110.287 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 114' ' ' VAL . . . . . 0.421 ' CG2' ' O ' ' A' ' 110' ' ' VAL . 78.1 t -62.01 -43.16 97.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 109.313 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 38.7 m -59.84 -54.79 42.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.437 1.086 . . . . 0.0 109.98 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 4.6 mt-10 -46.56 -38.2 9.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 110.308 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 1.5 tmmt? -60.75 -56.02 26.26 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 109.324 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 3.5 mm-40 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 110.3 179.985 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . 0.449 ' O ' ' N ' ' A' ' 14' ' ' SER . 1.6 m-20 . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.278 -0.638 . . . . 0.0 109.278 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' PHE . . . . . 0.693 ' CE1' ' CD2' ' A' ' 74' ' ' LEU . 32.2 t80 -38.77 -53.25 1.68 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.101 . . . . 0.0 111.024 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -60.98 -39.93 91.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.531 1.145 . . . . 0.0 109.998 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' SER . . . . . 0.449 ' N ' ' O ' ' A' ' 11' ' ' ASP . 42.8 m -65.53 -39.22 91.53 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 0.0 110.002 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . 0.441 ' CG2' ' O ' ' A' ' 70' ' ' LEU . 30.7 mt -75.97 -39.32 37.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 0.0 109.258 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' ILE . . . . . 0.535 ' CD1' ' CE2' ' A' ' 12' ' ' PHE . 0.8 OUTLIER -68.02 -67.09 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.441 1.088 . . . . 0.0 109.314 -179.965 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' GLN . . . . . 0.423 ' C ' ' O ' ' A' ' 16' ' ' ILE . 56.0 mt-30 -36.98 -49.52 0.83 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.53 1.144 . . . . 0.0 110.322 179.943 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' THR . . . . . 0.478 HG21 ' CD1' ' A' ' 70' ' ' LEU . 70.7 m -65.27 -45.03 86.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.438 1.086 . . . . 0.0 110.364 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' CYS . . . . . 0.446 ' N ' ' O ' ' A' ' 16' ' ' ILE . 19.9 m -52.66 -61.89 1.99 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 108.304 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 10.5 t -45.49 -55.39 6.24 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.561 1.163 . . . . 0.0 110.028 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' GLY . . . . . 0.405 ' O ' ' C ' ' A' ' 22' ' ' ASN . . . -54.84 -60.85 8.05 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.5 1.125 . . . . 0.0 111.012 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . 0.405 ' C ' ' O ' ' A' ' 21' ' ' GLY . 92.9 m-20 -40.01 -56.45 1.84 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.477 0.751 . . . . 0.0 109.301 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 56.1 mt -43.42 -62.62 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.511 1.132 . . . . 0.0 109.361 179.961 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 25.9 mt-30 -41.8 -61.96 1.0 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.491 1.12 . . . . 0.0 110.291 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' ARG . . . . . 0.45 ' CB ' HD13 ' A' ' 63' ' ' LEU . 2.7 mpt_? -44.92 -57.07 4.03 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.449 1.093 . . . . 0.0 110.289 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 87.2 mt -43.24 -63.98 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.549 1.156 . . . . 0.0 109.298 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 89.4 p -56.61 -42.42 78.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.465 1.103 . . . . 0.0 109.96 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' GLN . . . . . 0.425 ' O ' ' N ' ' A' ' 31' ' ' ALA . 2.0 mt-30 -54.92 -65.71 0.53 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 110.331 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -49.51 -36.46 23.23 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.496 1.122 . . . . 0.0 109.295 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 30' ' ' THR . . . . . 0.465 ' CG2' HG23 ' A' ' 110' ' ' VAL . 1.4 m -64.94 -27.81 69.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 0.0 110.425 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . 0.425 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -75.0 -42.01 58.36 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.465 1.103 . . . . 0.0 109.323 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 32' ' ' GLN . . . . . 0.433 ' O ' ' N ' ' A' ' 35' ' ' ASN . 1.0 OUTLIER -62.59 -49.44 75.23 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 110.279 179.97 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.467 HG21 ' CE ' ' A' ' 37' ' ' MET . 5.1 mt -48.87 -36.64 8.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 0.0 109.305 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 16.3 mttm -76.82 -30.51 56.42 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.496 1.123 . . . . 0.0 109.272 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . 0.433 ' N ' ' O ' ' A' ' 32' ' ' GLN . 8.7 t-20 -76.38 -41.05 49.34 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.131 . . . . 0.0 109.298 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.579 ' CD1' ' CD1' ' A' ' 56' ' ' LEU . 11.3 mt -78.28 -14.07 59.58 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 109.283 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 37' ' ' MET . . . . . 0.467 ' CE ' HG21 ' A' ' 33' ' ' ILE . 3.6 ttm -64.39 -55.36 21.57 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.129 . . . . 0.0 110.982 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.552 1.157 . . . . 0.0 110.032 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 52' ' ' ASN . . . . . 0.457 ' O ' ' N ' ' A' ' 56' ' ' LEU . 2.7 t-20 . . . . . 0 N--CA 1.454 -0.255 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 53' ' ' LEU . . . . . . . . . . . . . 47.4 mt -41.17 -58.01 1.91 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 109.298 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -59.14 -34.54 72.18 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.502 1.126 . . . . 0.0 110.287 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . 0.443 ' N ' ' O ' ' A' ' 52' ' ' ASN . 0.0 OUTLIER -71.88 -27.2 62.7 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.498 1.124 . . . . 0.0 110.282 180.0 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 56' ' ' LEU . . . . . 0.579 ' CD1' ' CD1' ' A' ' 36' ' ' LEU . 3.4 mt -87.58 -25.78 23.43 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.45 1.094 . . . . 0.0 109.284 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 75.2 mt-30 -80.67 -49.48 11.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.491 1.119 . . . . 0.0 110.275 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 58' ' ' HIS . . . . . 0.483 ' NE2' ' NE2' ' A' ' 62' ' ' GLN . 44.6 t60 -55.64 -55.93 26.33 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.522 1.138 . . . . 0.0 109.562 -179.951 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 1.1 m -46.03 -54.39 8.53 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.469 1.105 . . . . 0.0 109.949 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 60' ' ' THR . . . . . . . . . . . . . 84.9 m -62.07 -43.49 98.72 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 110.408 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 26.5 t30 -47.6 -62.96 1.19 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 109.297 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 62' ' ' GLN . . . . . 0.483 ' NE2' ' NE2' ' A' ' 58' ' ' HIS . 2.9 mt-30 -52.9 -57.3 10.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.541 1.151 . . . . 0.0 110.311 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 63' ' ' LEU . . . . . 0.45 HD13 ' CB ' ' A' ' 25' ' ' ARG . 11.4 mt -39.53 -51.76 2.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 0.0 109.315 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -52.97 -54.36 36.19 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.469 1.106 . . . . 0.0 109.295 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 6.2 mttt -52.84 -39.65 62.69 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.544 1.153 . . . . 0.0 109.302 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 9.3 mt-10 -68.47 -46.95 68.38 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 110.312 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 67' ' ' THR . . . . . 0.471 HG22 ' CD1' ' A' ' 100' ' ' PHE . 2.5 m -53.42 -50.39 65.31 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.464 1.103 . . . . 0.0 110.43 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 46.2 t30 -53.2 -54.17 39.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.563 1.165 . . . . 0.0 109.266 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 69' ' ' GLU . . . . . 0.505 ' O ' ' HG2' ' A' ' 73' ' ' GLU . 6.5 mt-10 -58.77 -59.2 5.8 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.129 . . . . 0.0 110.304 -179.959 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . 0.478 ' CD1' HG21 ' A' ' 18' ' ' THR . 37.4 mt -49.85 -40.46 42.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.507 1.13 . . . . 0.0 109.295 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 76.0 mt -70.18 -21.46 63.05 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.437 1.086 . . . . 0.0 109.329 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . 0.485 ' N ' ' O ' ' A' ' 69' ' ' GLU . 5.0 mtpt -81.73 -17.42 47.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.269 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 73' ' ' GLU . . . . . 0.505 ' HG2' ' O ' ' A' ' 69' ' ' GLU . 1.8 mm-40 -92.08 -36.99 13.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 110.288 -179.963 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 74' ' ' LEU . . . . . 0.693 ' CD2' ' CE1' ' A' ' 12' ' ' PHE . 0.5 OUTLIER -49.16 -60.0 3.18 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.121 . . . . 0.0 109.3 -179.988 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -60.11 -37.99 93.69 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.524 1.14 . . . . 0.0 110.969 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 76' ' ' SER . . . . . 0.407 ' OG ' ' O ' ' A' ' 72' ' ' LYS . 68.7 m -52.78 -41.96 64.57 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 0.755 . . . . 0.0 109.995 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 80.6 mt -44.87 153.78 0.47 Allowed Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 0.0 109.343 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 -169.69 0.67 Allowed 'Trans proline' 0 C--N 1.359 1.119 0 O-C-N 124.528 1.804 . . . . 0.0 111.031 179.959 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.4 mt -126.9 146.32 57.02 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 0.0 109.354 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 165.75 30.69 Favored 'Trans proline' 0 C--N 1.359 1.127 0 O-C-N 124.501 1.79 . . . . 0.0 111.012 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -67.45 -33.27 74.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 109.311 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 2.3 m -84.01 146.84 27.75 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.504 1.128 . . . . 0.0 109.983 -179.966 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 32.5 m -83.7 -39.53 20.04 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.473 1.108 . . . . 0.0 110.363 -179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 32.8 t -46.2 -30.74 2.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 110.013 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 30.1 mm-40 -86.68 -39.11 16.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.125 . . . . 0.0 110.372 179.961 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 60.2 mt-30 -51.79 -42.68 62.63 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 110.291 179.965 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -68.58 -62.96 1.16 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 110.296 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 75.8 mm-40 -44.2 -30.51 0.8 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.469 1.106 . . . . 0.0 110.334 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 8.7 mt-30 -70.11 -67.38 0.5 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 110.289 179.944 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 5.1 ptm180 -56.64 -36.0 69.0 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 0.0 110.306 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 28.8 mt -54.34 -49.87 68.74 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 109.347 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 19.8 mm100 -60.72 -50.26 74.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 110.323 179.953 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.55 -55.18 31.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.549 1.156 . . . . 0.0 109.291 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 6.1 mm-40 -47.22 -52.16 16.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 110.304 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -62.77 -45.82 90.91 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.119 . . . . 0.0 110.321 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 96' ' ' LEU . . . . . 0.468 ' CD1' HD12 ' A' ' 16' ' ' ILE . 1.9 mt -57.75 -35.0 70.12 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.485 1.116 . . . . 0.0 109.357 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -70.52 -41.07 73.07 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.55 1.156 . . . . 0.0 111.006 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -70.48 -54.82 10.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.559 1.162 . . . . 0.0 109.273 -179.961 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -48.68 -52.63 22.35 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 109.259 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 100' ' ' PHE . . . . . 0.471 ' CD1' HG22 ' A' ' 67' ' ' THR . 25.2 t80 -51.03 -41.04 59.57 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 111.037 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -59.55 -55.18 37.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 109.986 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -49.8 -35.96 24.6 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.436 1.085 . . . . 0.0 109.308 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -77.8 -33.42 52.52 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.51 1.131 . . . . 0.0 109.316 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 9.1 tp -67.94 -61.45 1.86 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 109.32 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 21.0 t-20 -44.12 -40.74 5.16 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 109.296 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -54.06 -55.75 24.53 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.514 1.134 . . . . 0.0 109.283 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 107' ' ' PHE . . . . . 0.4 ' O ' ' N ' ' A' ' 111' ' ' GLN . 6.5 t80 -53.9 -44.69 70.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.45 1.094 . . . . 0.0 110.957 -179.955 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 108' ' ' GLN . . . . . 0.406 ' O ' ' N ' ' A' ' 111' ' ' GLN . 25.7 mt-30 -56.63 -64.54 0.84 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.149 . . . . 0.0 110.32 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -48.47 -24.78 1.39 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.566 1.166 . . . . 0.0 109.314 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 110' ' ' VAL . . . . . 0.465 HG23 ' CG2' ' A' ' 30' ' ' THR . 27.1 t -84.35 -39.79 14.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.467 1.104 . . . . 0.0 109.275 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 111' ' ' GLN . . . . . 0.406 ' N ' ' O ' ' A' ' 108' ' ' GLN . 2.5 pt20 -58.62 -37.95 76.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.141 . . . . 0.0 110.323 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 112' ' ' ARG . . . . . 0.417 ' HD3' ' N ' ' A' ' 113' ' ' ARG . 0.0 OUTLIER -67.49 -58.89 3.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 110.292 -179.985 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 113' ' ' ARG . . . . . 0.417 ' N ' ' HD3' ' A' ' 112' ' ' ARG . 6.2 mtt180 -46.33 -39.43 10.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.103 . . . . 0.0 110.335 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 114' ' ' VAL . . . . . . . . . . . . . 39.7 t -61.83 -54.07 39.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.572 1.17 . . . . 0.0 109.309 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 37.1 m -51.57 -37.44 49.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.125 . . . . 0.0 110.06 179.934 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -77.13 -36.35 55.51 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.474 1.109 . . . . 0.0 110.318 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -65.93 -40.49 91.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.457 1.098 . . . . 0.0 109.301 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 5.2 mm-40 . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 0.0 110.282 -179.988 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . 0.414 ' O ' ' N ' ' A' ' 15' ' ' ILE . 4.0 m-20 . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' PHE . . . . . 0.616 ' CE2' ' CD2' ' A' ' 74' ' ' LEU . 32.9 t80 -48.56 -49.6 35.75 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.124 . . . . 0.0 110.998 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -68.28 -25.66 65.27 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 110.007 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 66.2 m -79.64 -31.4 41.54 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.526 1.142 . . . . 0.0 110.016 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . 0.414 ' N ' ' O ' ' A' ' 11' ' ' ASP . 69.9 mt -83.61 -45.89 18.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.486 1.116 . . . . 0.0 109.302 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' ILE . . . . . 0.503 ' CD1' ' CE1' ' A' ' 12' ' ' PHE . 0.4 OUTLIER -51.97 -64.89 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.546 1.154 . . . . 0.0 109.286 -179.997 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 18.1 mt-30 -40.53 -43.91 1.96 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.54 1.15 . . . . 0.0 110.354 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 46.3 m -65.54 -44.09 87.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 110.39 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' CYS . . . . . 0.425 ' N ' ' O ' ' A' ' 16' ' ' ILE . 26.0 m -60.77 -54.03 50.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 0.0 108.343 179.949 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 18.8 t -43.81 -51.28 7.46 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.109 . . . . 0.0 109.96 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -57.47 -58.47 14.41 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.554 1.159 . . . . 0.0 110.996 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 61.4 m-20 -41.58 -58.96 1.76 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 0.763 . . . . 0.0 109.289 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 39.6 mt -44.12 -58.85 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.127 . . . . 0.0 109.257 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 4.5 mm-40 -43.94 -60.01 2.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 110.314 -179.948 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' ARG . . . . . . . . . . . . . 2.0 mpt_? -48.21 -53.25 17.63 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.549 1.155 . . . . 0.0 110.267 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.456 ' HA ' ' CG2' ' A' ' 60' ' ' THR . 91.7 mt -45.68 -53.96 1.88 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.545 1.153 . . . . 0.0 109.316 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -64.47 -35.86 82.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 109.979 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 28' ' ' GLN . . . . . 0.415 ' O ' ' N ' ' A' ' 31' ' ' ALA . 8.3 mt-30 -60.48 -64.93 0.78 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 110.31 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.478 ' CB ' ' OG1' ' A' ' 60' ' ' THR . . . -46.54 -41.78 14.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 0.0 109.364 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 1.5 m -57.92 -34.08 69.47 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.474 1.109 . . . . 0.0 110.451 179.931 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . 0.415 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -72.01 -39.51 69.15 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 109.316 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 32' ' ' GLN . . . . . 0.459 ' HB3' ' CD1' ' A' ' 56' ' ' LEU . 0.5 OUTLIER -58.61 -46.19 87.57 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 110.313 -179.995 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.461 HG22 ' CE ' ' A' ' 37' ' ' MET . 3.5 mt -59.33 -42.79 88.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.474 1.109 . . . . 0.0 109.308 179.958 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . 0.479 ' HE2' ' CG2' ' A' ' 110' ' ' VAL . 22.3 mtmt -66.52 -40.0 88.92 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.44 1.087 . . . . 0.0 109.305 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 2.1 m-20 -68.24 -48.12 65.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.496 ' CB ' HD21 ' A' ' 53' ' ' LEU . 16.2 mt -64.78 -14.68 59.89 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.11 . . . . 0.0 109.267 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 37' ' ' MET . . . . . 0.461 ' CE ' HG22 ' A' ' 33' ' ' ILE . 2.3 ttm -75.96 -50.47 14.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.478 1.111 . . . . 0.0 110.977 180.0 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 0.0 110.017 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 1.2 m-20 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 53' ' ' LEU . . . . . 0.496 HD21 ' CB ' ' A' ' 36' ' ' LEU . 39.9 mt -54.65 -59.69 4.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 16.4 mt-30 -58.31 -21.46 49.26 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.517 1.136 . . . . 0.0 110.314 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -85.35 -26.88 26.23 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 110.3 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 56' ' ' LEU . . . . . 0.466 ' CD1' ' CD1' ' A' ' 36' ' ' LEU . 5.1 mt -84.19 -27.39 28.08 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.493 1.12 . . . . 0.0 109.286 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 66.9 mt-30 -76.56 -52.86 8.93 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.48 1.113 . . . . 0.0 110.286 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 58' ' ' HIS . . . . . 0.417 ' CD2' HE21 ' A' ' 62' ' ' GLN . 3.5 t-160 -51.63 -57.96 7.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.133 . . . . 0.0 109.615 179.965 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -43.14 -60.29 1.72 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 109.969 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 60' ' ' THR . . . . . 0.478 ' OG1' ' CB ' ' A' ' 29' ' ' ALA . 95.5 m -58.05 -41.95 84.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 110.397 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -43.73 -53.29 5.96 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 109.302 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 62' ' ' GLN . . . . . 0.445 ' HA ' ' CE ' ' A' ' 65' ' ' LYS . 2.5 mt-30 -66.55 -57.84 6.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.496 1.123 . . . . 0.0 110.307 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 63' ' ' LEU . . . . . 0.409 ' C ' ' O ' ' A' ' 62' ' ' GLN . 7.4 mt -39.55 -37.82 0.53 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 109.312 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -66.56 -65.99 0.61 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 0.0 109.27 -179.959 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . 0.445 ' CE ' ' HA ' ' A' ' 62' ' ' GLN . 6.4 ptpt -47.95 -44.3 30.08 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.539 1.149 . . . . 0.0 109.282 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -53.21 -44.04 67.7 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 0.0 110.274 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 12.6 m -60.24 -44.38 95.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 110.421 179.939 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 25.3 t-20 -54.09 -41.19 67.96 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.534 1.146 . . . . 0.0 109.279 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -65.19 -40.97 94.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.109 . . . . 0.0 110.324 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 91.2 mt -71.32 -44.15 65.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 0.0 109.303 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 87.8 mt -60.46 -20.52 60.2 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.539 1.149 . . . . 0.0 109.32 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . 0.415 ' HG2' ' N ' ' A' ' 73' ' ' GLU . 0.0 OUTLIER -89.63 -36.68 15.14 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 109.277 -179.98 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 73' ' ' GLU . . . . . 0.415 ' N ' ' HG2' ' A' ' 72' ' ' LYS . 5.8 pt-20 -76.92 -27.96 55.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 110.311 -179.959 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 74' ' ' LEU . . . . . 0.616 ' CD2' ' CE2' ' A' ' 12' ' ' PHE . 0.3 OUTLIER -59.06 -68.96 0.22 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.125 . . . . 0.0 109.293 179.969 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -55.05 -26.04 40.73 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.475 1.11 . . . . 0.0 110.987 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -60.39 -39.91 89.01 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.477 0.751 . . . . 0.0 109.996 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 49.9 mt -47.61 157.38 0.58 Allowed Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.476 1.11 . . . . 0.0 109.309 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 179.11 6.39 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.476 1.777 . . . . 0.0 111.018 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -113.93 148.27 39.56 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.518 1.136 . . . . 0.0 109.312 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 166.84 28.36 Favored 'Trans proline' 0 C--N 1.361 1.202 0 O-C-N 124.462 1.769 . . . . 0.0 110.985 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 81' ' ' LEU . . . . . 0.413 HD23 ' N ' ' A' ' 81' ' ' LEU . 0.1 OUTLIER -68.68 -33.03 73.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 109.284 -179.99 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -79.77 132.34 36.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 110.027 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 51.6 m -74.64 -23.87 58.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 110.382 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 27.3 p -66.03 -34.6 78.45 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 110.006 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 26.3 mm-40 -83.06 -16.55 46.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 110.256 -179.934 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 69.0 mt-30 -70.37 -51.77 27.38 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.484 1.115 . . . . 0.0 110.29 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 87' ' ' ARG . . . . . 0.436 ' CG ' ' N ' ' A' ' 88' ' ' GLN . 0.0 OUTLIER -61.67 -50.72 71.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 0.0 110.283 -179.998 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 88' ' ' GLN . . . . . 0.436 ' N ' ' CG ' ' A' ' 87' ' ' ARG . 16.0 mt-30 -50.78 -39.14 51.82 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.484 1.115 . . . . 0.0 110.307 -179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 3.2 mt-30 -60.8 -65.24 0.72 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 0.0 110.338 179.944 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 13.8 ptm180 -56.96 -33.51 67.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 110.322 179.962 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 24.5 mt -62.11 -63.53 1.22 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 0.0 109.304 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 21.2 mm100 -44.48 -42.15 6.88 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.114 . . . . 0.0 110.343 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 2.7 ttpt -68.57 -51.97 36.84 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.542 1.151 . . . . 0.0 109.283 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 4.5 mm-40 -41.81 -45.65 3.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.532 1.145 . . . . 0.0 110.324 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 4.8 mmp_? -69.33 -46.81 66.17 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.459 1.099 . . . . 0.0 110.291 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 96' ' ' LEU . . . . . 0.433 ' CD1' HD12 ' A' ' 16' ' ' ILE . 19.5 mt -49.4 -47.65 47.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 109.331 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 33.5 mmm -59.76 -55.73 30.68 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.449 1.093 . . . . 0.0 111.0 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -58.93 -33.51 70.66 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.478 1.112 . . . . 0.0 109.33 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 16.8 m-20 -70.02 -57.79 4.59 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 109.311 179.95 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 27.9 t80 -52.05 -31.47 30.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.145 . . . . 0.0 111.016 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -67.86 -57.15 6.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 110.005 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -47.45 -44.22 24.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.482 1.114 . . . . 0.0 109.331 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -69.8 -36.04 75.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.564 1.165 . . . . 0.0 109.313 179.962 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 11.7 tp -62.49 -63.11 1.33 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 109.295 -179.962 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 40.6 t30 -42.66 -40.65 2.83 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 109.268 -179.96 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -55.03 -57.62 10.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 109.318 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 107' ' ' PHE . . . . . . . . . . . . . 6.5 t80 -51.94 -40.89 61.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.515 1.134 . . . . 0.0 110.995 179.96 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 108' ' ' GLN . . . . . 0.453 ' O ' ' N ' ' A' ' 111' ' ' GLN . 21.8 mt-30 -59.1 -66.33 0.52 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.544 1.153 . . . . 0.0 110.296 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -45.58 -27.19 0.71 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 0.0 109.325 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 110' ' ' VAL . . . . . 0.479 ' CG2' ' HE2' ' A' ' 34' ' ' LYS . 16.8 t -81.11 -42.13 19.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.474 1.109 . . . . 0.0 109.318 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 111' ' ' GLN . . . . . 0.453 ' N ' ' O ' ' A' ' 108' ' ' GLN . 2.7 pt20 -56.55 -38.5 71.99 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.431 1.082 . . . . 0.0 110.317 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 1.1 tmm_? -66.05 -61.19 2.17 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 110.335 179.946 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -45.27 -39.2 6.26 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.459 1.1 . . . . 0.0 110.327 179.965 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 114' ' ' VAL . . . . . . . . . . . . . 71.1 t -62.69 -47.09 94.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.428 1.08 . . . . 0.0 109.322 179.945 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 12.6 m -55.22 -53.18 59.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 110.037 179.968 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 14.0 mt-10 -47.75 -44.5 28.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 110.253 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.83 -42.69 89.82 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 0.0 109.267 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 18.7 mm-40 . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 110.344 -179.986 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . 0.437 ' O ' ' N ' ' A' ' 14' ' ' SER . 11.0 t70 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.28 -0.637 . . . . 0.0 109.28 . . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' PHE . . . . . 0.404 ' CE1' ' CD1' ' A' ' 16' ' ' ILE . 23.9 t80 -42.05 -47.67 4.52 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.459 1.099 . . . . 0.0 110.999 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -67.57 -35.54 79.21 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.123 . . . . 0.0 109.967 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' SER . . . . . 0.437 ' N ' ' O ' ' A' ' 11' ' ' ASP . 50.8 m -69.52 -35.21 75.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 109.98 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 41.0 mt -76.66 -47.67 28.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.518 1.136 . . . . 0.0 109.282 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' ILE . . . . . 0.453 ' CD1' HD13 ' A' ' 96' ' ' LEU . 0.5 OUTLIER -52.99 -66.91 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.494 1.121 . . . . 0.0 109.334 179.997 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' GLN . . . . . 0.41 ' C ' ' O ' ' A' ' 16' ' ' ILE . 17.6 mt-30 -37.94 -53.99 1.31 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.476 1.11 . . . . 0.0 110.259 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 90.7 m -56.99 -50.01 74.0 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 110.429 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 25.1 m -50.92 -53.22 34.65 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.448 1.092 . . . . 0.0 108.268 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 29.5 t -43.04 -66.36 0.38 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.118 . . . . 0.0 110.005 -179.959 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -42.45 -63.22 1.93 Allowed Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.485 1.115 . . . . 0.0 111.002 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 59.6 m-20 -41.18 -59.49 1.5 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 0.761 . . . . 0.0 109.291 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 41.6 mt -44.08 -62.54 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 109.338 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 57.5 mm-40 -42.29 -62.03 1.05 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 110.332 179.954 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -44.72 -57.36 3.74 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.508 1.13 . . . . 0.0 110.305 179.952 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.422 ' HA ' ' CG2' ' A' ' 60' ' ' THR . 18.3 mt -43.25 -56.25 0.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.096 . . . . 0.0 109.309 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -63.21 -35.42 80.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.129 . . . . 0.0 109.98 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 28' ' ' GLN . . . . . 0.443 ' O ' ' N ' ' A' ' 31' ' ' ALA . 2.3 mt-30 -63.15 -67.87 0.39 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 0.0 110.285 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -49.13 -39.12 27.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 0.0 109.303 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 1.7 m -64.25 -27.67 69.21 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.492 1.12 . . . . 0.0 110.435 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . 0.443 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -74.86 -37.53 62.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.139 . . . . 0.0 109.336 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 32' ' ' GLN . . . . . 0.407 ' NE2' ' HG ' ' A' ' 36' ' ' LEU . 0.9 OUTLIER -68.24 -40.7 81.9 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.479 1.112 . . . . 0.0 110.3 -179.993 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 12.5 mt -58.28 -37.48 63.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.248 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . 0.473 ' CG ' HG21 ' A' ' 110' ' ' VAL . 9.8 mtpt -79.06 -23.52 44.15 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 109.355 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 40.2 t-20 -82.88 -38.77 22.46 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.496 1.122 . . . . 0.0 109.308 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.468 ' HB2' ' CD2' ' A' ' 53' ' ' LEU . 15.8 mt -80.17 -14.15 58.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 0.0 109.315 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 4.4 ttm -65.5 -54.47 27.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.127 . . . . 0.0 111.013 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 13.8 t . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 0.0 109.998 -179.979 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 2.4 t-20 . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.284 -0.636 . . . . 0.0 109.284 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 53' ' ' LEU . . . . . 0.468 ' CD2' ' HB2' ' A' ' 36' ' ' LEU . 33.4 mt -43.74 -70.13 0.11 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.465 1.103 . . . . 0.0 109.304 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 2.6 mm-40 -40.86 -65.65 0.4 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.446 1.091 . . . . 0.0 110.262 -179.967 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -40.94 -51.35 3.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.529 1.143 . . . . 0.0 110.34 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 2.2 mt -55.09 -57.35 12.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.13 . . . . 0.0 109.27 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 42.4 mt-30 -48.06 -65.74 0.52 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 110.301 179.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 4.0 t60 -45.01 -54.33 6.72 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.462 1.101 . . . . 0.0 109.591 -179.959 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 36.3 t -46.13 -49.78 16.29 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.465 1.103 . . . . 0.0 110.004 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 60' ' ' THR . . . . . 0.559 HG21 ' CD2' ' A' ' 107' ' ' PHE . 99.1 m -70.23 -35.12 73.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.541 1.151 . . . . 0.0 110.367 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 3.8 t30 -51.49 -56.7 11.89 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.56 1.162 . . . . 0.0 109.326 -179.967 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 62' ' ' GLN . . . . . 0.417 ' O ' ' C ' ' A' ' 63' ' ' LEU . 1.6 mm-40 -55.22 -62.47 1.65 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.465 1.103 . . . . 0.0 110.303 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 63' ' ' LEU . . . . . 0.417 ' C ' ' O ' ' A' ' 62' ' ' GLN . 9.0 mt -38.53 -61.11 0.74 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.491 1.119 . . . . 0.0 109.275 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -42.78 -57.57 2.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 109.316 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -42.0 -55.0 3.32 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.466 1.104 . . . . 0.0 109.307 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -59.5 -46.21 89.48 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 110.294 179.96 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 1.3 m -50.7 -57.29 8.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.122 . . . . 0.0 110.426 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 14.5 t-20 -54.27 -42.18 69.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.305 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -60.92 -44.52 97.07 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.479 1.112 . . . . 0.0 110.258 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 66.7 mt -65.83 -50.25 65.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 109.307 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 97.0 mt -52.17 -22.05 3.92 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.51 1.131 . . . . 0.0 109.297 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 9.8 mtpp -87.48 -40.13 14.59 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 0.0 109.277 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 73' ' ' GLU . . . . . . . . . . . . . 5.7 pt-20 -73.14 -23.71 60.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 0.0 110.304 180.0 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 74' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -59.76 -69.3 0.22 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.519 1.137 . . . . 0.0 109.322 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -55.33 -28.54 50.57 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.467 1.105 . . . . 0.0 110.983 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 1.4 t -54.9 -41.75 71.32 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 0.778 . . . . 0.0 109.996 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 61.2 mt -43.02 157.42 0.24 Allowed Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.508 1.13 . . . . 0.0 109.342 179.961 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 173.96 13.61 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.483 1.78 . . . . 0.0 111.024 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.1 mt -116.29 146.88 38.3 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.542 1.152 . . . . 0.0 109.276 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 143.51 29.04 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.507 1.793 . . . . 0.0 110.992 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 2.3 mp -49.14 -26.65 2.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 109.328 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -91.95 147.1 23.22 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.526 1.141 . . . . 0.0 110.036 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 83' ' ' THR . . . . . 0.434 ' O ' ' N ' ' A' ' 86' ' ' GLN . 68.9 m -82.22 -42.75 18.54 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.476 1.11 . . . . 0.0 110.393 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -41.05 -41.45 1.71 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.996 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 31.6 mm-40 -77.73 -38.38 47.22 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 110.339 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 86' ' ' GLN . . . . . 0.434 ' N ' ' O ' ' A' ' 83' ' ' THR . 58.0 mt-30 -49.17 -44.25 42.7 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.472 1.107 . . . . 0.0 110.241 -179.957 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 13.0 mmm-85 -69.48 -64.35 0.89 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 110.3 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 4.0 mt-30 -42.05 -29.89 0.25 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 110.345 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 13.3 mt-30 -76.45 -69.78 0.49 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.49 1.119 . . . . 0.0 110.305 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 90' ' ' ARG . . . . . 0.5 ' O ' ' CG ' ' A' ' 94' ' ' GLU . 3.4 ptt180 -51.9 -35.48 45.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.132 . . . . 0.0 110.269 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 89.5 mt -59.78 -32.5 70.67 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 1.115 . . . . 0.0 109.303 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -76.38 -59.54 2.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 110.291 -180.0 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -57.39 -38.71 74.7 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 0.0 109.317 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 94' ' ' GLU . . . . . 0.5 ' CG ' ' O ' ' A' ' 90' ' ' ARG . 3.9 mm-40 -52.96 -51.11 62.58 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.527 1.142 . . . . 0.0 110.311 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -61.9 -37.84 86.14 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.445 1.09 . . . . 0.0 110.331 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 96' ' ' LEU . . . . . 0.453 HD13 ' CD1' ' A' ' 16' ' ' ILE . 30.4 mt -56.21 -46.94 79.27 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.462 1.101 . . . . 0.0 109.254 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -57.49 -53.34 59.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.102 . . . . 0.0 111.018 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -62.07 -61.12 2.7 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 0.0 109.29 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 23.3 m-20 -39.66 -53.46 2.16 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.522 1.138 . . . . 0.0 109.293 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 10.5 t80 -54.34 -58.1 8.69 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 0.0 111.001 179.961 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 101' ' ' SER . . . . . 0.543 ' O ' ' N ' ' A' ' 105' ' ' ASN . 0.0 OUTLIER -41.44 -69.75 0.13 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.487 1.117 . . . . 0.0 110.002 -179.999 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 102' ' ' ALA . . . . . 0.459 ' C ' ' O ' ' A' ' 101' ' ' SER . . . -35.89 -42.34 0.27 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.54 1.15 . . . . 0.0 109.259 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -75.07 -50.67 15.66 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.483 1.114 . . . . 0.0 109.284 -179.959 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . 0.481 HD22 ' CG ' ' A' ' 108' ' ' GLN . 0.2 OUTLIER -57.59 -56.49 21.24 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 0.0 109.266 -179.973 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 105' ' ' ASN . . . . . 0.543 ' N ' ' O ' ' A' ' 101' ' ' SER . 24.7 t-20 -43.8 -46.6 7.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 0.0 109.271 -179.951 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 2.6 m-20 -54.35 -49.2 70.34 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.465 1.103 . . . . 0.0 109.318 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 107' ' ' PHE . . . . . 0.559 ' CD2' HG21 ' A' ' 60' ' ' THR . 7.2 t80 -59.55 -37.48 78.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.135 . . . . 0.0 110.987 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 108' ' ' GLN . . . . . 0.481 ' CG ' HD22 ' A' ' 104' ' ' LEU . 3.7 mt-30 -61.74 -54.6 40.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.447 1.092 . . . . 0.0 110.285 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -57.99 -23.92 55.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 109.303 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 110' ' ' VAL . . . . . 0.473 HG21 ' CG ' ' A' ' 34' ' ' LYS . 9.8 t -86.16 -29.67 6.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 109.307 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 1.5 pt20 -73.21 -34.47 65.95 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 110.275 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -80.95 -20.84 41.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 110.297 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -88.97 -29.67 19.36 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.472 1.108 . . . . 0.0 110.26 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 114' ' ' VAL . . . . . 0.443 ' CG2' ' O ' ' A' ' 110' ' ' VAL . 31.1 t -70.21 -53.55 22.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.452 1.095 . . . . 0.0 109.281 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 44.3 m -55.54 -30.95 61.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 110.021 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 -79.59 -35.31 39.85 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 0.0 110.279 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -64.46 -43.02 95.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.559 1.162 . . . . 0.0 109.343 179.95 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 5.8 mm-40 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 110.311 179.96 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . 0.416 ' O ' ' N ' ' A' ' 14' ' ' SER . 1.3 m-20 . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.267 -0.642 . . . . 0.0 109.267 . . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' PHE . . . . . 0.561 ' CE1' HD11 ' A' ' 16' ' ' ILE . 34.9 t80 -43.9 -46.91 8.28 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.126 . . . . 0.0 110.958 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -66.55 -33.14 75.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 110.013 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' SER . . . . . 0.416 ' N ' ' O ' ' A' ' 11' ' ' ASP . 27.3 m -73.43 -40.6 64.11 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 110.037 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 36.3 mt -71.08 -48.0 58.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.1 . . . . 0.0 109.299 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' ILE . . . . . 0.561 HD11 ' CE1' ' A' ' 12' ' ' PHE . 0.5 OUTLIER -52.96 -66.36 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 109.342 179.955 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 1.6 mt-30 -40.11 -45.74 2.04 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 110.303 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 63.2 m -64.66 -46.83 80.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.108 . . . . 0.0 110.4 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 40.9 m -52.4 -51.74 57.45 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.131 . . . . 0.0 108.332 179.969 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 5.2 t -51.0 -58.67 5.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 110.025 179.953 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -47.68 -62.97 3.73 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.484 1.115 . . . . 0.0 111.012 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 32.1 m-20 -40.92 -57.67 1.91 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 0.746 . . . . 0.0 109.296 179.944 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . 0.409 HD12 ' N ' ' A' ' 100' ' ' PHE . 54.9 mt -44.33 -62.33 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 0.0 109.284 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 84.4 mm-40 -40.35 -62.62 0.73 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.572 1.17 . . . . 0.0 110.321 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' ARG . . . . . . . . . . . . . 2.1 mpt_? -46.4 -54.73 8.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.14 . . . . 0.0 110.303 179.966 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 59.2 mt -45.01 -54.72 1.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.138 . . . . 0.0 109.281 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -65.99 -37.38 85.79 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.548 1.155 . . . . 0.0 110.047 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 28' ' ' GLN . . . . . 0.419 ' O ' ' N ' ' A' ' 31' ' ' ALA . 4.1 mt-30 -61.02 -64.25 1.02 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.118 . . . . 0.0 110.301 179.964 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -49.52 -38.37 30.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 109.282 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 30' ' ' THR . . . . . 0.46 ' CG2' HG21 ' A' ' 110' ' ' VAL . 1.4 m -64.05 -27.48 69.14 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.444 1.09 . . . . 0.0 110.397 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . 0.419 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -75.58 -41.91 53.39 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.495 1.122 . . . . 0.0 109.327 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 32' ' ' GLN . . . . . 0.466 ' O ' ' N ' ' A' ' 36' ' ' LEU . 0.8 OUTLIER -63.24 -43.9 96.73 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.138 . . . . 0.0 110.31 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.467 ' CG2' ' HE3' ' A' ' 37' ' ' MET . 10.6 mt -53.46 -41.41 45.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.434 1.084 . . . . 0.0 109.295 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . 0.448 ' HE2' ' CG2' ' A' ' 110' ' ' VAL . 23.8 mttm -74.94 -31.47 61.51 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.13 . . . . 0.0 109.283 -179.954 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 9.3 t-20 -74.14 -30.88 62.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.461 1.101 . . . . 0.0 109.263 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.466 ' N ' ' O ' ' A' ' 32' ' ' GLN . 14.2 mt -87.6 -30.47 20.46 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.488 1.117 . . . . 0.0 109.305 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 37' ' ' MET . . . . . 0.467 ' HE3' ' CG2' ' A' ' 33' ' ' ILE . 1.0 OUTLIER -50.96 -36.11 37.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.439 1.087 . . . . 0.0 110.985 -179.994 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.136 . . . . 0.0 109.965 -179.936 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 52' ' ' ASN . . . . . 0.491 ' O ' ' N ' ' A' ' 56' ' ' LEU . 1.1 t-20 . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 53' ' ' LEU . . . . . 0.42 ' C ' ' O ' ' A' ' 52' ' ' ASN . 26.0 mt -38.9 -49.73 1.68 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.298 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 28.9 mt-30 -71.68 -38.38 70.63 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 1.13 . . . . 0.0 110.272 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . 0.452 ' N ' ' O ' ' A' ' 52' ' ' ASN . 1.1 pt20 -68.76 -16.2 63.73 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 110.291 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 56' ' ' LEU . . . . . 0.491 ' N ' ' O ' ' A' ' 52' ' ' ASN . 2.6 mt -89.48 -46.82 8.42 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 109.28 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 67.5 mt-30 -61.03 -44.59 97.17 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 110.296 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 19.1 t60 -59.96 -61.24 2.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.139 . . . . 0.0 109.576 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -42.95 -50.7 5.8 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.489 1.118 . . . . 0.0 110.031 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 60' ' ' THR . . . . . . . . . . . . . 94.0 m -63.03 -50.69 69.67 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 110.382 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 8.5 t-20 -44.05 -55.25 4.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.551 1.157 . . . . 0.0 109.28 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 62' ' ' GLN . . . . . 0.415 ' O ' ' C ' ' A' ' 63' ' ' LEU . 2.0 mm100 -57.05 -62.03 2.04 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 0.0 110.332 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 63' ' ' LEU . . . . . 0.415 ' C ' ' O ' ' A' ' 62' ' ' GLN . 12.5 mt -38.39 -59.49 0.89 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.299 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -45.46 -56.94 4.49 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.134 . . . . 0.0 109.298 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.45 -54.62 3.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 0.0 109.311 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 -59.52 -47.47 85.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 110.314 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 1.4 m -47.91 -58.12 4.81 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.486 1.116 . . . . 0.0 110.406 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 3.8 t-20 -53.79 -40.58 66.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.542 1.151 . . . . 0.0 109.322 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 4.8 mm-40 -63.2 -44.88 94.1 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.535 1.147 . . . . 0.0 110.292 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 71.3 mt -66.84 -49.69 64.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.138 . . . . 0.0 109.294 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 20.8 mt -52.14 -21.79 3.61 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 109.304 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 5.7 mtpm? -87.6 -41.48 13.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 0.0 109.324 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 73' ' ' GLU . . . . . . . . . . . . . 6.3 pt-20 -72.22 -26.35 62.0 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.513 1.133 . . . . 0.0 110.298 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 74' ' ' LEU . . . . . 0.496 ' CD2' ' CD2' ' A' ' 12' ' ' PHE . 0.4 OUTLIER -59.94 -67.22 0.41 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 0.0 109.294 -180.0 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -59.24 -21.5 53.69 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.516 1.135 . . . . 0.0 111.039 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -63.74 -38.55 91.53 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.49 0.759 . . . . 0.0 110.014 179.946 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 50.5 mt -48.45 157.12 0.73 Allowed Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.564 1.165 . . . . 0.0 109.357 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 78' ' ' PRO . . . . . 0.481 ' C ' ' CD2' ' A' ' 79' ' ' LEU . 18.3 Cg_endo -74.98 171.41 18.37 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.531 1.806 . . . . 0.0 111.0 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 79' ' ' LEU . . . . . 0.617 ' CD2' ' N ' ' A' ' 79' ' ' LEU . 0.2 OUTLIER -106.46 146.19 32.52 Favored Pre-proline 0 C--N 1.324 -0.529 0 O-C-N 124.485 1.115 . . . . 0.0 109.281 -179.999 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 165.89 30.37 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.481 1.78 . . . . 0.0 110.979 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 81' ' ' LEU . . . . . 0.421 HD21 ' N ' ' A' ' 81' ' ' LEU . 0.2 OUTLIER -69.6 -31.96 70.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 109.293 -179.996 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -81.31 125.95 30.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.561 1.163 . . . . 0.0 109.972 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 22.3 m -66.84 -37.35 84.31 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.466 1.104 . . . . 0.0 110.369 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -50.67 -32.0 17.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.555 1.16 . . . . 0.0 109.96 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -84.87 -40.71 16.76 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.456 1.098 . . . . 0.0 110.307 -179.974 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 70.8 mt-30 -47.78 -51.94 20.57 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.139 . . . . 0.0 110.345 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.35 -57.09 10.33 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.129 . . . . 0.0 110.276 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 88' ' ' GLN . . . . . 0.46 ' O ' ' CG ' ' A' ' 92' ' ' GLN . 79.2 mm-40 -47.05 -35.44 6.87 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.491 1.12 . . . . 0.0 110.272 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 15.4 mt-30 -66.05 -68.8 0.34 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 110.355 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 10.3 ptm180 -52.54 -38.69 60.27 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 110.338 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 65.1 mt -60.8 -42.89 98.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.135 . . . . 0.0 109.272 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 92' ' ' GLN . . . . . 0.46 ' CG ' ' O ' ' A' ' 88' ' ' GLN . 0.0 OUTLIER -61.96 -39.51 92.38 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.125 . . . . 0.0 110.288 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 2.3 ttpt -71.59 -43.44 66.26 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.588 1.18 . . . . 0.0 109.296 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 31.0 mm-40 -47.85 -48.46 30.95 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 110.296 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -65.98 -48.42 71.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 0.0 110.324 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 96' ' ' LEU . . . . . 0.402 ' CD1' HD13 ' A' ' 16' ' ' ILE . 53.6 mt -47.07 -49.45 21.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 0.0 109.311 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 63.1 mmm -56.8 -59.38 5.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 110.999 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -53.11 -41.34 64.91 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.468 1.105 . . . . 0.0 109.28 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 75.2 m-20 -58.95 -65.56 0.65 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 0.0 109.322 -179.956 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 100' ' ' PHE . . . . . 0.409 ' N ' HD12 ' A' ' 23' ' ' ILE . 32.3 t80 -44.19 -42.36 6.41 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.525 1.141 . . . . 0.0 110.995 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 101' ' ' SER . . . . . 0.426 ' O ' ' N ' ' A' ' 104' ' ' LEU . 0.0 OUTLIER -57.03 -62.28 1.86 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.138 . . . . 0.0 109.94 -179.977 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -43.32 -40.72 3.71 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.111 . . . . 0.0 109.319 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -73.15 -41.53 63.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.101 . . . . 0.0 109.316 179.971 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . 0.426 ' N ' ' O ' ' A' ' 101' ' ' SER . 7.9 tp -59.15 -60.17 4.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 109.275 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 21.4 t-20 -41.16 -46.04 2.96 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.483 1.114 . . . . 0.0 109.335 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 1.4 m-20 -51.46 -60.28 3.31 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.489 1.118 . . . . 0.0 109.295 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 107' ' ' PHE . . . . . . . . . . . . . 6.6 t80 -47.61 -43.87 26.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 111.03 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 108' ' ' GLN . . . . . 0.43 ' O ' ' N ' ' A' ' 111' ' ' GLN . 21.1 mt-30 -57.09 -64.88 0.73 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.549 1.155 . . . . 0.0 110.289 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -47.25 -25.64 1.0 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.565 1.166 . . . . 0.0 109.306 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 110' ' ' VAL . . . . . 0.463 ' O ' ' CG2' ' A' ' 114' ' ' VAL . 25.0 t -83.08 -41.16 16.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.465 1.103 . . . . 0.0 109.291 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 111' ' ' GLN . . . . . 0.43 ' N ' ' O ' ' A' ' 108' ' ' GLN . 1.9 pt20 -56.69 -38.07 71.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 0.0 110.323 -179.952 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 1.6 tmm_? -70.7 -59.69 2.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.571 1.169 . . . . 0.0 110.316 179.943 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -49.26 -46.32 46.07 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.493 1.121 . . . . 0.0 110.278 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 114' ' ' VAL . . . . . 0.463 ' CG2' ' O ' ' A' ' 110' ' ' VAL . 71.3 t -54.2 -48.21 66.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.343 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 25.4 m -56.75 -40.37 75.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 109.978 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -72.87 -34.54 66.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.474 1.109 . . . . 0.0 110.286 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 9.2 mmtm -65.14 -42.44 93.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.449 1.093 . . . . 0.0 109.298 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 3.6 mm-40 . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 0.0 110.307 -179.989 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . 0.406 ' O ' ' C ' ' A' ' 12' ' ' PHE . 4.0 t70 . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' PHE . . . . . 0.623 ' CD2' ' CD2' ' A' ' 74' ' ' LEU . 22.6 t80 -36.86 -46.61 0.63 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 110.969 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' SER . . . . . 0.409 ' O ' ' C ' ' A' ' 14' ' ' SER . 0.1 OUTLIER -63.82 -68.86 0.31 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.122 . . . . 0.0 109.974 -179.931 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' SER . . . . . 0.409 ' C ' ' O ' ' A' ' 13' ' ' SER . 37.1 m -38.82 -45.23 1.13 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 109.987 179.958 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . 0.418 ' O ' ' C ' ' A' ' 16' ' ' ILE . 20.1 mt -67.02 -66.1 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 109.298 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' ILE . . . . . 0.499 HD13 ' CE1' ' A' ' 12' ' ' PHE . 0.6 OUTLIER -37.9 -62.91 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.5 1.125 . . . . 0.0 109.312 179.962 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' GLN . . . . . 0.411 ' C ' ' O ' ' A' ' 16' ' ' ILE . 29.1 mt-30 -37.85 -48.45 1.13 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 0.0 110.307 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 57.3 m -64.67 -44.09 91.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 110.397 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' CYS . . . . . 0.459 ' N ' ' O ' ' A' ' 16' ' ' ILE . 24.7 m -53.19 -62.35 1.71 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.124 . . . . 0.0 108.291 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 46.8 t -46.19 -58.76 3.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 109.999 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -49.91 -58.0 9.12 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.469 1.106 . . . . 0.0 110.996 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 97.2 m-20 -43.35 -56.81 3.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.48 0.753 . . . . 0.0 109.286 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . 0.401 HD12 ' N ' ' A' ' 100' ' ' PHE . 43.3 mt -43.31 -60.53 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 2.6 mm-40 -42.3 -62.2 1.01 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 110.307 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 25' ' ' ARG . . . . . . . . . . . . . 1.7 mpt_? -46.77 -53.65 11.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 110.321 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 91.2 mt -46.38 -54.6 1.98 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.449 1.093 . . . . 0.0 109.303 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 9.0 t -64.99 -32.72 74.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.129 . . . . 0.0 110.024 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 28' ' ' GLN . . . . . 0.411 ' O ' ' N ' ' A' ' 31' ' ' ALA . 4.6 mt-30 -64.82 -68.22 0.38 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.523 1.139 . . . . 0.0 110.296 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -47.9 -42.97 28.34 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 109.273 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 30' ' ' THR . . . . . 0.47 HG21 ' CE ' ' A' ' 34' ' ' LYS . 1.8 m -59.97 -32.41 70.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.135 . . . . 0.0 110.379 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . 0.411 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -68.49 -42.95 77.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 109.305 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 32' ' ' GLN . . . . . 0.429 ' O ' ' N ' ' A' ' 35' ' ' ASN . 0.5 OUTLIER -60.58 -50.95 71.47 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.544 1.153 . . . . 0.0 110.279 179.986 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.452 HG22 ' CG1' ' A' ' 110' ' ' VAL . 5.2 mt -49.49 -36.61 10.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.12 . . . . 0.0 109.301 -179.966 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . 0.47 ' CE ' HG21 ' A' ' 30' ' ' THR . 23.0 mtmt -74.11 -31.2 62.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.55 1.156 . . . . 0.0 109.292 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . 0.429 ' N ' ' O ' ' A' ' 32' ' ' GLN . 64.5 t30 -76.37 -44.98 33.92 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.513 1.133 . . . . 0.0 109.304 -179.947 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.459 ' HB2' ' CD2' ' A' ' 53' ' ' LEU . 8.3 mt -72.41 -13.58 61.49 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.46 1.1 . . . . 0.0 109.313 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 2.4 ttm -65.64 -65.12 0.72 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 0.0 110.981 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.989 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 4.6 t-20 . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 53' ' ' LEU . . . . . 0.459 ' CD2' ' HB2' ' A' ' 36' ' ' LEU . 18.5 mt -52.27 -64.48 0.8 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.148 . . . . 0.0 109.307 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 5.2 mt-30 -45.44 -64.62 0.68 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.435 1.085 . . . . 0.0 110.327 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -42.47 -52.95 4.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 0.0 110.313 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 4.1 mt -52.39 -46.18 66.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.138 . . . . 0.0 109.282 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 57.1 mt-30 -61.59 -62.87 1.51 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.466 1.104 . . . . 0.0 110.267 -179.972 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 3.2 t-160 -42.09 -62.1 1.01 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.568 1.168 . . . . 0.0 109.61 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 4.2 t -41.54 -52.42 3.71 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 110.01 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 60' ' ' THR . . . . . . . . . . . . . 99.3 m -62.51 -41.03 98.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 110.395 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 3.0 t-20 -49.55 -64.27 0.86 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.135 . . . . 0.0 109.3 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 62' ' ' GLN . . . . . 0.429 ' O ' ' C ' ' A' ' 63' ' ' LEU . 2.0 mt-30 -51.81 -58.37 6.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.528 1.142 . . . . 0.0 110.274 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 63' ' ' LEU . . . . . 0.429 ' C ' ' O ' ' A' ' 62' ' ' GLN . 10.4 mt -38.38 -53.41 1.52 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.124 . . . . 0.0 109.331 -180.0 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -57.89 -50.92 71.7 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.519 1.137 . . . . 0.0 109.29 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 9.8 mtmt -47.1 -44.22 21.08 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.115 . . . . 0.0 109.341 179.939 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 47.3 mt-10 -67.3 -48.31 68.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 0.0 110.303 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 1.5 m -43.92 -58.9 2.52 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.459 1.099 . . . . 0.0 110.4 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 55.1 t30 -54.17 -56.95 13.26 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 109.248 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 5.9 mm-40 -51.35 -36.71 44.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 110.258 -179.965 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . 0.516 ' CD2' ' OE2' ' A' ' 73' ' ' GLU . 28.6 mt -71.58 -51.56 22.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.301 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 71' ' ' LEU . . . . . 0.461 ' CD1' ' HE3' ' A' ' 97' ' ' MET . 56.2 mt -55.16 -19.14 6.99 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.469 1.106 . . . . 0.0 109.339 179.953 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 5.1 mtpp -83.74 -48.24 10.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.46 1.1 . . . . 0.0 109.272 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 73' ' ' GLU . . . . . 0.516 ' OE2' ' CD2' ' A' ' 70' ' ' LEU . 2.8 pt-20 -65.09 -29.96 70.87 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.536 1.147 . . . . 0.0 110.318 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 74' ' ' LEU . . . . . 0.623 ' CD2' ' CD2' ' A' ' 12' ' ' PHE . 1.6 mt -58.26 -69.98 0.16 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 109.325 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -50.11 -29.11 14.48 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.505 1.128 . . . . 0.0 111.0 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -61.5 -38.44 87.33 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.494 0.761 . . . . 0.0 109.998 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 55.4 mt -51.59 156.84 2.06 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 0.0 109.278 -179.951 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 -178.97 4.55 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.453 1.765 . . . . 0.0 110.976 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.1 mt -113.12 150.36 42.84 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.12 . . . . 0.0 109.288 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 167.14 27.7 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.513 1.796 . . . . 0.0 111.006 179.965 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.6 -32.69 71.57 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.496 1.122 . . . . 0.0 109.321 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -82.99 131.98 35.16 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.121 . . . . 0.0 110.005 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 90.4 m -71.42 -29.44 64.91 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.477 1.111 . . . . 0.0 110.411 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 84' ' ' SER . . . . . 0.48 ' O ' ' CG ' ' A' ' 88' ' ' GLN . 48.7 m -57.74 -29.32 64.68 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.483 1.114 . . . . 0.0 109.983 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 50.2 mm-40 -88.68 -31.11 18.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 110.329 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 81.2 mt-30 -53.45 -63.45 1.14 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 110.316 179.955 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 87' ' ' ARG . . . . . 0.425 ' CG ' ' N ' ' A' ' 88' ' ' GLN . 3.2 ptm180 -58.29 -50.81 72.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.133 . . . . 0.0 110.254 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 88' ' ' GLN . . . . . 0.48 ' CG ' ' O ' ' A' ' 84' ' ' SER . 57.8 mm-40 -49.83 -32.9 15.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 110.326 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 89' ' ' GLN . . . . . 0.448 ' HG2' ' CZ ' ' A' ' 12' ' ' PHE . 3.1 mt-30 -68.33 -68.05 0.42 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.106 . . . . 0.0 110.294 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 4.3 ptm85 -53.51 -38.75 64.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.456 1.097 . . . . 0.0 110.326 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 63.8 mt -56.96 -49.47 75.59 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.508 1.13 . . . . 0.0 109.247 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 12.3 mm100 -54.99 -53.94 49.29 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 110.298 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.49 -50.17 70.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 109.333 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 11.3 mm-40 -47.48 -54.36 11.72 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.119 . . . . 0.0 110.291 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.15 -48.62 80.97 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.132 . . . . 0.0 110.318 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 96' ' ' LEU . . . . . 0.45 ' CD1' HD12 ' A' ' 16' ' ' ILE . 1.1 mt -53.5 -45.72 69.79 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.474 1.109 . . . . 0.0 109.329 179.996 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 97' ' ' MET . . . . . 0.461 ' HE3' ' CD1' ' A' ' 71' ' ' LEU . 0.8 OUTLIER -57.95 -40.82 81.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.551 1.157 . . . . 0.0 111.038 179.99 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -71.4 -55.43 7.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 0.0 109.278 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 65.2 m-20 -50.11 -47.8 53.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 109.269 -179.967 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 100' ' ' PHE . . . . . 0.401 ' N ' HD12 ' A' ' 23' ' ' ILE . 10.5 t80 -58.28 -41.67 84.85 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.098 . . . . 0.0 110.976 -179.952 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 101' ' ' SER . . . . . 0.414 ' O ' ' N ' ' A' ' 104' ' ' LEU . 0.1 OUTLIER -59.26 -58.86 6.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.559 1.162 . . . . 0.0 109.979 -179.992 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -45.82 -38.56 7.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 109.322 -179.953 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -75.2 -37.91 60.99 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.464 1.102 . . . . 0.0 109.304 179.948 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . 0.414 ' N ' ' O ' ' A' ' 101' ' ' SER . 8.9 tp -64.54 -61.58 2.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 1.098 . . . . 0.0 109.335 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 45.4 t-20 -40.28 -39.66 0.99 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 109.329 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 1.3 m-20 -57.84 -61.79 2.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.111 . . . . 0.0 109.288 179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 107' ' ' PHE . . . . . 0.447 ' O ' ' N ' ' A' ' 111' ' ' GLN . 4.8 t80 -46.95 -45.46 20.76 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 110.993 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 108' ' ' GLN . . . . . 0.445 ' O ' ' N ' ' A' ' 111' ' ' GLN . 13.3 mt-30 -55.19 -63.91 1.01 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.125 . . . . 0.0 110.302 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -48.61 -25.36 1.71 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.474 1.109 . . . . 0.0 109.293 179.954 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 110' ' ' VAL . . . . . 0.469 ' CG2' ' HE2' ' A' ' 34' ' ' LYS . 33.4 t -84.92 -35.84 10.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 0.0 109.323 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 111' ' ' GLN . . . . . 0.447 ' N ' ' O ' ' A' ' 107' ' ' PHE . 2.1 pt20 -68.11 -35.08 77.55 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.111 . . . . 0.0 110.267 -179.957 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.24 -22.12 45.24 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 110.32 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -85.88 -23.25 27.13 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.525 1.141 . . . . 0.0 110.274 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 114' ' ' VAL . . . . . . . . . . . . . 5.7 t -79.85 -56.27 7.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.137 . . . . 0.0 109.352 179.948 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 27.5 m -47.92 -29.64 3.53 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 0.0 110.023 179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 1.7 tt0 -80.44 -36.14 34.04 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.548 1.155 . . . . 0.0 110.303 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.63 -42.43 74.31 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.437 1.085 . . . . 0.0 109.308 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 5.4 mm-40 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 110.299 -179.996 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . 0.436 ' O ' ' N ' ' A' ' 14' ' ' SER . 5.6 m-20 . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.276 -0.639 . . . . 0.0 109.276 . . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' PHE . . . . . 0.593 ' CD2' ' CD2' ' A' ' 74' ' ' LEU . 14.9 t80 -35.37 -60.09 0.51 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.523 1.14 . . . . 0.0 110.978 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -55.42 -43.58 75.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.973 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' SER . . . . . 0.436 ' N ' ' O ' ' A' ' 11' ' ' ASP . 68.5 m -59.46 -30.98 68.9 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.499 1.124 . . . . 0.0 109.984 -179.966 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 27.6 mt -84.66 -33.72 8.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 109.347 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' ILE . . . . . 0.579 HG13 ' CD1' ' A' ' 12' ' ' PHE . 3.1 mm -59.26 -68.84 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.452 1.095 . . . . 0.0 109.28 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' GLN . . . . . 0.422 ' C ' ' O ' ' A' ' 16' ' ' ILE . 0.0 OUTLIER -37.26 -54.15 1.05 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 110.322 -179.984 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' THR . . . . . 0.439 ' CG2' HD12 ' A' ' 70' ' ' LEU . 11.6 m -55.86 -44.43 78.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 110.385 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' CYS . . . . . 0.447 ' N ' ' O ' ' A' ' 16' ' ' ILE . 53.2 m -56.72 -61.92 2.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 0.0 108.277 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 9.4 p -45.04 -48.63 11.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 110.024 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -54.82 -56.67 21.57 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.462 1.102 . . . . 0.0 111.032 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 24.4 m-80 -44.47 -58.52 2.92 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.51 0.771 . . . . 0.0 109.272 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . 0.422 HD13 ' N ' ' A' ' 100' ' ' PHE . 43.3 mt -46.76 -63.51 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.554 1.159 . . . . 0.0 109.319 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . 0.464 ' O ' ' NE2' ' A' ' 28' ' ' GLN . 3.6 mt-30 -38.83 -63.88 0.49 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 110.271 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 25' ' ' ARG . . . . . 0.418 ' O ' ' C ' ' A' ' 26' ' ' ILE . 0.0 OUTLIER -48.15 -65.11 0.62 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 0.0 110.276 -179.97 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.439 ' HA ' ' CG2' ' A' ' 60' ' ' THR . 13.9 mt -38.72 -59.44 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.311 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 10.0 t -57.07 -47.37 81.16 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.472 1.107 . . . . 0.0 109.974 -179.959 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 28' ' ' GLN . . . . . 0.464 ' NE2' ' O ' ' A' ' 24' ' ' GLN . 0.5 OUTLIER -58.36 -64.72 0.82 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.46 1.1 . . . . 0.0 110.29 179.996 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.47 ' CA ' HD22 ' A' ' 56' ' ' LEU . . . -46.75 -42.28 16.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.343 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 30' ' ' THR . . . . . 0.431 ' CG2' HG22 ' A' ' 110' ' ' VAL . 2.2 m -59.94 -30.46 69.08 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.544 1.152 . . . . 0.0 110.39 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . 0.46 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -76.59 -37.22 56.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 109.336 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 32' ' ' GLN . . . . . 0.455 ' HB3' ' CD1' ' A' ' 56' ' ' LEU . 0.7 OUTLIER -60.97 -41.93 97.34 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.54 1.15 . . . . 0.0 110.276 -179.988 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.479 HG22 ' CE ' ' A' ' 37' ' ' MET . 5.8 mt -59.88 -44.23 93.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.453 1.096 . . . . 0.0 109.287 179.979 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 34' ' ' LYS . . . . . 0.449 ' HE2' ' CG2' ' A' ' 110' ' ' VAL . 21.5 mttm -70.07 -43.14 71.77 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.507 1.129 . . . . 0.0 109.282 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 25.2 m-20 -63.28 -46.08 88.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.143 . . . . 0.0 109.304 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.422 ' CB ' HD23 ' A' ' 53' ' ' LEU . 21.0 mt -69.64 -39.45 77.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.099 . . . . 0.0 109.286 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 37' ' ' MET . . . . . 0.479 ' CE ' HG22 ' A' ' 33' ' ' ILE . 3.1 ttm -36.93 -53.63 0.95 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 110.976 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 109.986 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 52' ' ' ASN . . . . . 0.414 ' O ' ' C ' ' A' ' 53' ' ' LEU . 2.6 t-20 . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.334 -0.617 . . . . 0.0 109.334 . . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 53' ' ' LEU . . . . . 0.422 HD23 ' CB ' ' A' ' 36' ' ' LEU . 22.3 mt -39.46 -66.65 0.27 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 179.961 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 54' ' ' GLN . . . . . 0.614 ' O ' ' CE1' ' A' ' 58' ' ' HIS . 49.5 mt-30 -42.59 -65.81 0.43 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.442 1.089 . . . . 0.0 110.304 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . 0.636 ' HA ' ' CD2' ' A' ' 58' ' ' HIS . 0.2 OUTLIER -48.88 -51.73 28.29 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.422 1.076 . . . . 0.0 110.309 179.994 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 56' ' ' LEU . . . . . 0.47 HD22 ' CA ' ' A' ' 29' ' ' ALA . 15.5 mt -45.2 -29.34 0.94 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.484 1.115 . . . . 0.0 109.312 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 22.0 mt-30 -79.03 -73.35 0.34 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 110.304 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 58' ' ' HIS . . . . . 0.636 ' CD2' ' HA ' ' A' ' 55' ' ' GLN . 0.0 OUTLIER -57.28 -58.14 9.53 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.459 1.1 . . . . 0.0 109.609 179.989 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 59' ' ' SER . . . . . 0.502 ' N ' ' O ' ' A' ' 55' ' ' GLN . 6.0 t -35.29 -47.56 0.42 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.12 . . . . 0.0 110.012 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 60' ' ' THR . . . . . 0.439 ' CG2' ' HA ' ' A' ' 26' ' ' ILE . 94.6 m -67.56 -50.49 58.3 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 110.388 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 61' ' ' ASN . . . . . 0.419 ' N ' ' O ' ' A' ' 58' ' ' HIS . 0.2 OUTLIER -40.9 -53.69 2.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 109.312 -179.956 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 62' ' ' GLN . . . . . 0.439 ' O ' ' N ' ' A' ' 65' ' ' LYS . 4.4 mm-40 -54.86 -62.12 1.87 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 110.332 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 63' ' ' LEU . . . . . 0.412 ' C ' ' O ' ' A' ' 62' ' ' GLN . 5.8 mt -39.04 -48.19 1.6 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.124 . . . . 0.0 109.275 179.979 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -56.47 -50.81 70.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.11 . . . . 0.0 109.295 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . 0.439 ' N ' ' O ' ' A' ' 62' ' ' GLN . 8.5 mtmt -47.52 -42.93 24.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.452 1.095 . . . . 0.0 109.284 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -65.82 -41.34 91.93 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 110.298 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 67' ' ' THR . . . . . 0.514 HG21 ' CD1' ' A' ' 100' ' ' PHE . 0.7 OUTLIER -53.11 -57.64 9.73 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.471 1.107 . . . . 0.0 110.427 179.979 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 1.9 t30 -52.02 -58.26 7.05 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.125 . . . . 0.0 109.299 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 3.8 mm-40 -50.25 -43.93 53.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.548 1.155 . . . . 0.0 110.29 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 70' ' ' LEU . . . . . 0.439 HD12 ' CG2' ' A' ' 18' ' ' THR . 21.2 mt -62.8 -51.93 65.16 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.462 1.101 . . . . 0.0 109.297 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 35.4 mt -52.39 -35.89 52.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 109.265 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 4.3 mtpt -60.43 -47.91 84.06 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 109.271 -179.945 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 73' ' ' GLU . . . . . 0.444 ' O ' ' N ' ' A' ' 76' ' ' SER . 8.9 mt-10 -60.15 -53.72 54.44 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.488 1.117 . . . . 0.0 110.303 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 74' ' ' LEU . . . . . 0.593 ' CD2' ' CD2' ' A' ' 12' ' ' PHE . 6.7 mt -42.46 -54.3 3.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 109.309 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -69.44 -26.03 74.92 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.444 1.09 . . . . 0.0 111.021 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 76' ' ' SER . . . . . 0.444 ' N ' ' O ' ' A' ' 73' ' ' GLU . 0.3 OUTLIER -67.63 -38.32 83.72 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.501 0.765 . . . . 0.0 109.976 -179.985 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 62.5 mt -51.96 153.96 4.16 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.29 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.05 -162.54 0.15 Allowed 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.462 1.769 . . . . 0.0 110.973 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.5 mt -128.77 143.44 48.54 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.462 1.101 . . . . 0.0 109.305 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 158.67 41.92 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.507 1.793 . . . . 0.0 111.018 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -63.62 -29.8 71.0 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.471 1.107 . . . . 0.0 109.259 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -87.49 134.26 33.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.45 1.094 . . . . 0.0 109.988 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 99.7 m -70.53 -43.66 69.13 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.111 . . . . 0.0 110.39 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 56.3 m -40.45 -38.19 0.8 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.495 1.122 . . . . 0.0 109.981 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 10.9 mm-40 -79.64 -43.49 22.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 0.0 110.28 179.952 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 60.7 mt-30 -48.77 -39.51 25.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 110.297 -179.956 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 17.0 mmm180 -70.0 -64.04 0.96 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.482 1.114 . . . . 0.0 110.307 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 4.0 mt-30 -42.88 -33.82 0.84 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 110.286 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 89' ' ' GLN . . . . . 0.402 ' HG2' ' CE2' ' A' ' 12' ' ' PHE . 32.0 mt-30 -65.71 -69.34 0.3 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.44 1.087 . . . . 0.0 110.336 179.959 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 6.6 ptm180 -56.74 -35.09 68.18 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.544 1.152 . . . . 0.0 110.329 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 14.8 mt -55.76 -54.89 38.82 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.502 1.126 . . . . 0.0 109.306 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 14.0 mm100 -55.7 -48.63 74.79 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.52 1.138 . . . . 0.0 110.268 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -60.76 -58.68 7.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 109.277 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 34.5 mm-40 -38.67 -51.89 1.66 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.429 1.081 . . . . 0.0 110.261 -179.933 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 3.1 mmt85 -65.88 -60.23 3.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.459 1.099 . . . . 0.0 110.24 -179.943 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 96' ' ' LEU . . . . . . . . . . . . . 1.3 mt -43.8 -40.08 4.18 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 0.0 109.318 -179.964 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 68.3 mmm -63.45 -46.39 86.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.535 1.147 . . . . 0.0 111.016 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -72.42 -30.43 64.62 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 0.0 109.323 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 84.5 m-20 -69.64 -57.85 4.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 109.308 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 100' ' ' PHE . . . . . 0.514 ' CD1' HG21 ' A' ' 67' ' ' THR . 23.9 t80 -51.3 -35.33 37.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 110.996 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -63.66 -56.35 16.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.531 1.144 . . . . 0.0 110.0 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -49.66 -42.02 44.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 109.292 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -71.88 -32.19 67.18 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 109.282 -179.961 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 12.0 tp -65.99 -60.5 2.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.353 179.932 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 53.3 t30 -43.0 -46.15 5.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 109.319 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 1.3 t-20 -47.35 -64.27 0.83 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.471 1.107 . . . . 0.0 109.29 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 107' ' ' PHE . . . . . 0.445 ' O ' ' N ' ' A' ' 111' ' ' GLN . 7.8 t80 -44.16 -49.79 8.93 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.488 1.117 . . . . 0.0 110.979 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 12.2 mt-30 -53.24 -60.4 3.35 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.498 1.124 . . . . 0.0 110.294 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -53.81 -20.99 6.53 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.137 . . . . 0.0 109.338 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 110' ' ' VAL . . . . . 0.463 ' O ' ' CG2' ' A' ' 114' ' ' VAL . 50.2 t -89.95 -27.72 5.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.486 1.116 . . . . 0.0 109.328 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 111' ' ' GLN . . . . . 0.445 ' N ' ' O ' ' A' ' 107' ' ' PHE . 2.0 pt20 -75.05 -33.71 61.76 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.471 1.107 . . . . 0.0 110.304 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -76.86 -31.44 56.83 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.493 1.121 . . . . 0.0 110.308 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.43 -34.19 54.71 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.513 1.133 . . . . 0.0 110.32 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 114' ' ' VAL . . . . . 0.463 ' CG2' ' O ' ' A' ' 110' ' ' VAL . 48.0 t -67.63 -61.24 1.78 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 0.0 109.273 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 1.4 p -49.88 -27.05 4.66 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.548 1.155 . . . . 0.0 110.013 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -80.43 -36.02 34.24 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 110.311 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -66.62 -34.08 77.08 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.13 . . . . 0.0 109.343 179.959 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 10.5 mm-40 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 0.0 110.306 179.987 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.98 0 N-CA-C 111.005 -0.838 . . . . 0.0 111.005 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 16.4 p -68.56 130.54 43.15 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 0.763 . . . . 0.0 110.024 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 16.6 m -150.25 100.85 2.94 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 109.97 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 143.55 -178.78 21.47 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.482 1.114 . . . . 0.0 111.036 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 19.8 p -174.16 104.68 0.11 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 0.772 . . . . 0.0 109.985 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 47.0 p -170.69 -58.26 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 110.018 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -51.23 -77.0 0.15 Allowed Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.53 1.144 . . . . 0.0 111.021 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 4.0 mt-30 66.74 80.53 0.22 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 0.77 . . . . 0.0 110.313 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -156.44 158.2 36.87 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.515 1.135 . . . . 0.0 109.325 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 19.1 mtt85 -70.72 65.85 0.33 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 110.283 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -80.26 153.52 28.44 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.518 1.136 . . . . 0.0 109.296 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' PHE . . . . . 0.702 ' CD2' ' CD2' ' A' ' 74' ' ' LEU . 32.7 t80 -45.57 -45.07 13.35 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.52 1.138 . . . . 0.0 111.0 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -69.74 -32.64 71.29 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.46 1.1 . . . . 0.0 110.028 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 45.1 m -73.38 -37.56 65.97 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.113 . . . . 0.0 109.997 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 45.4 mt -75.35 -51.16 21.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.538 1.149 . . . . 0.0 109.273 -179.959 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' ILE . . . . . 0.54 ' CD1' ' CE1' ' A' ' 12' ' ' PHE . 0.4 OUTLIER -46.14 -66.35 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.494 1.121 . . . . 0.0 109.282 -179.997 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 15.4 mt-30 -40.3 -47.51 2.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.0 110.295 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 27.4 m -62.67 -46.02 90.09 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.516 1.135 . . . . 0.0 110.387 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 28.5 m -56.38 -52.11 65.81 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.112 . . . . 0.0 108.252 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 18.0 t -49.25 -55.13 13.61 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.461 1.101 . . . . 0.0 109.964 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -50.37 -59.16 7.99 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.524 1.14 . . . . 0.0 111.03 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . 0.501 ' OD1' ' CD2' ' A' ' 63' ' ' LEU . 58.3 m-20 -41.16 -56.07 2.46 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 0.755 . . . . 0.0 109.277 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 54.1 mt -45.33 -60.58 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.111 . . . . 0.0 109.27 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 36.6 mm-40 -41.97 -61.68 1.08 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 0.0 110.275 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' ARG . . . . . 0.462 ' HB3' ' CD1' ' A' ' 63' ' ' LEU . 2.7 mpt_? -46.95 -58.31 4.09 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.463 1.102 . . . . 0.0 110.287 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.471 ' HA ' ' CG2' ' A' ' 60' ' ' THR . 17.7 mt -43.49 -49.94 1.47 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.548 1.155 . . . . 0.0 109.303 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -68.52 -31.87 71.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.992 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' GLN . . . . . 0.448 ' N ' ' O ' ' A' ' 25' ' ' ARG . 9.2 mt-30 -66.55 -65.61 0.66 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 110.33 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.446 ' CB ' ' OG1' ' A' ' 60' ' ' THR . . . -47.68 -41.92 23.66 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.538 1.149 . . . . 0.0 109.27 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' THR . . . . . 0.46 ' CG2' HG21 ' A' ' 110' ' ' VAL . 1.8 m -59.4 -29.55 67.81 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 0.0 110.395 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . 0.422 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -77.88 -38.11 46.61 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.436 1.085 . . . . 0.0 109.255 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' GLN . . . . . 0.456 ' HB3' ' CD1' ' A' ' 56' ' ' LEU . 0.3 OUTLIER -62.34 -39.36 92.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.49 1.118 . . . . 0.0 110.341 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.478 HG22 ' CE ' ' A' ' 37' ' ' MET . 2.6 mt -62.3 -42.27 94.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.538 1.149 . . . . 0.0 109.324 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 19.5 mttm -70.7 -43.76 68.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 0.0 109.283 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 18.0 m-80 -64.95 -44.42 89.49 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.521 1.138 . . . . 0.0 109.262 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.434 ' CB ' HD21 ' A' ' 53' ' ' LEU . 53.7 mt -70.85 -28.54 64.67 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.115 . . . . 0.0 109.313 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' MET . . . . . 0.478 ' CE ' HG22 ' A' ' 33' ' ' ILE . 2.8 ttm -50.48 -66.67 0.35 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 111.025 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' SER . . . . . 0.461 ' O ' ' N ' ' A' ' 41' ' ' GLY . 0.3 OUTLIER -47.65 -48.85 28.7 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.99 -179.977 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -40.25 -50.81 2.74 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.443 1.089 . . . . 0.0 110.286 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . 0.455 HD13 ' CD1' ' A' ' 53' ' ' LEU . 1.3 mt -60.91 -41.72 96.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.452 1.095 . . . . 0.0 109.276 -179.96 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . 0.461 ' N ' ' O ' ' A' ' 38' ' ' SER . . . -67.53 66.86 0.27 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.474 1.109 . . . . 0.0 110.996 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 7.3 p -142.77 46.43 1.57 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.467 0.745 . . . . 0.0 110.428 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 74.54 -59.4 0.55 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.311 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -101.58 177.25 4.97 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 110.29 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 29.6 p30 -139.58 167.77 21.33 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.272 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -140.71 131.5 25.82 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.113 . . . . 0.0 109.976 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 34.6 m -62.11 -28.81 69.89 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.474 1.109 . . . . 0.0 109.979 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 5.8 mmtt -58.0 -28.47 64.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.117 . . . . 0.0 109.348 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.454 ' O ' ' N ' ' A' ' 52' ' ' ASN . 0.2 OUTLIER -86.49 -61.23 1.79 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 109.302 -179.982 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 54.2 mt-30 -39.31 -41.82 0.95 Allowed 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.474 1.109 . . . . 0.0 110.276 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -67.99 -45.34 74.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 110.278 -179.967 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' ASN . . . . . 0.454 ' N ' ' O ' ' A' ' 49' ' ' LEU . 1.2 t-20 -53.6 -47.27 70.34 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.548 1.155 . . . . 0.0 109.305 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' LEU . . . . . 0.455 ' CD1' HD13 ' A' ' 40' ' ' LEU . 50.2 mt -49.58 -67.92 0.22 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.557 1.161 . . . . 0.0 109.271 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' GLN . . . . . 0.419 ' O ' ' N ' ' A' ' 57' ' ' GLN . 93.4 mt-30 -43.36 -61.35 1.38 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.108 . . . . 0.0 110.242 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -44.08 -46.41 8.56 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.46 1.1 . . . . 0.0 110.304 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . 0.456 ' CD1' ' HB3' ' A' ' 32' ' ' GLN . 6.7 mt -67.3 -35.98 80.57 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.124 . . . . 0.0 109.288 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 57' ' ' GLN . . . . . 0.419 ' N ' ' O ' ' A' ' 54' ' ' GLN . 36.7 mt-30 -67.36 -66.3 0.58 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.548 1.155 . . . . 0.0 110.295 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 57.8 t60 -44.4 -59.73 2.27 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 109.583 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 6.1 t -38.94 -60.49 0.85 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 110.003 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 60' ' ' THR . . . . . 0.471 ' CG2' ' HA ' ' A' ' 26' ' ' ILE . 25.3 m -54.67 -44.68 73.52 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.511 1.132 . . . . 0.0 110.365 -179.951 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 4.8 t30 -44.96 -65.67 0.5 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 109.304 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 62' ' ' GLN . . . . . 0.49 ' HA ' ' CE ' ' A' ' 65' ' ' LYS . 9.9 mt-30 -53.42 -53.05 56.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 110.31 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 63' ' ' LEU . . . . . 0.501 ' CD2' ' OD1' ' A' ' 22' ' ' ASN . 4.1 mt -39.45 -45.71 1.56 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.443 1.089 . . . . 0.0 109.343 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -67.12 -46.83 72.97 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 109.253 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . 0.49 ' CE ' ' HA ' ' A' ' 62' ' ' GLN . 0.6 OUTLIER -46.87 -41.22 15.42 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.5 1.125 . . . . 0.0 109.265 179.989 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 -70.83 -51.81 24.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.128 . . . . 0.0 110.321 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 1.7 m -43.87 -55.18 4.72 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 0.0 110.406 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -57.11 -40.84 77.86 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.456 1.098 . . . . 0.0 109.334 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -63.23 -44.87 94.02 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.474 1.109 . . . . 0.0 110.275 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 66.7 mt -66.01 -51.71 55.88 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 109.321 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 53.3 mt -49.63 -23.68 1.82 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 25.5 mttt -85.42 -41.42 15.44 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 109.29 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 73' ' ' GLU . . . . . . . . . . . . . 5.7 pt-20 -72.34 -24.25 61.27 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.516 1.135 . . . . 0.0 110.327 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 74' ' ' LEU . . . . . 0.702 ' CD2' ' CD2' ' A' ' 12' ' ' PHE . 0.5 OUTLIER -64.29 -67.41 0.43 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.128 . . . . 0.0 109.3 179.995 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -55.0 -25.71 39.21 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.505 1.128 . . . . 0.0 110.99 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -61.59 -40.31 94.34 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.542 0.789 . . . . 0.0 110.012 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 54.2 mt -47.03 157.31 0.49 Allowed Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 0.0 109.31 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.9 -178.68 4.3 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.508 1.794 . . . . 0.0 111.023 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -117.48 148.84 43.68 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.121 . . . . 0.0 109.273 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 167.23 27.5 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.532 1.806 . . . . 0.0 110.978 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -68.79 -32.91 72.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 109.321 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 2.1 m -82.29 137.47 34.82 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.108 . . . . 0.0 109.979 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 40.1 m -78.55 -19.48 52.75 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.549 1.156 . . . . 0.0 110.409 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -65.19 -41.35 94.65 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.525 1.141 . . . . 0.0 110.016 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 56.7 mm-40 -77.01 -23.42 52.21 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.475 1.109 . . . . 0.0 110.327 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 70.7 mt-30 -63.62 -51.26 66.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.424 1.077 . . . . 0.0 110.327 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.72 -53.29 49.52 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.473 1.108 . . . . 0.0 110.331 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 84.8 mm-40 -50.14 -29.48 9.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 0.0 110.282 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 18.7 mt-30 -71.61 -65.85 0.71 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.475 1.109 . . . . 0.0 110.285 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 19.1 ptp180 -57.24 -39.56 75.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.487 1.117 . . . . 0.0 110.278 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 52.5 mt -54.23 -47.29 72.35 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 109.303 -179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 8.8 mm100 -61.09 -51.98 66.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.145 . . . . 0.0 110.339 179.938 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -56.07 -45.68 79.25 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.137 . . . . 0.0 109.321 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 23.3 mm-40 -46.77 -50.78 17.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.141 . . . . 0.0 110.31 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.13 -47.62 79.24 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.509 1.131 . . . . 0.0 110.302 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 96' ' ' LEU . . . . . 0.455 ' CD1' HD12 ' A' ' 16' ' ' ILE . 26.0 mt -48.29 -55.61 10.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.566 1.166 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 35.7 mmm -49.96 -49.15 51.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.46 1.1 . . . . 0.0 110.979 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -62.59 -60.84 2.95 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 109.314 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 2.5 m-20 -43.12 -57.35 2.96 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.492 1.12 . . . . 0.0 109.345 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 30.8 t80 -48.64 -44.21 37.2 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.521 1.138 . . . . 0.0 110.957 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 101' ' ' SER . . . . . 0.432 ' O ' ' N ' ' A' ' 104' ' ' LEU . 0.1 OUTLIER -58.7 -59.29 5.64 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 110.014 -179.988 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -43.37 -36.89 2.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 0.0 109.338 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -76.29 -42.67 44.56 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.556 1.16 . . . . 0.0 109.3 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . 0.432 ' N ' ' O ' ' A' ' 101' ' ' SER . 10.8 tp -56.09 -60.28 3.72 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.533 1.146 . . . . 0.0 109.253 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 32.9 t-20 -42.94 -48.07 5.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.35 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -47.01 -58.67 3.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.452 1.095 . . . . 0.0 109.267 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 107' ' ' PHE . . . . . . . . . . . . . 6.5 t80 -51.66 -43.58 62.74 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.544 1.153 . . . . 0.0 110.987 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 108' ' ' GLN . . . . . 0.432 ' O ' ' N ' ' A' ' 111' ' ' GLN . 20.8 mt-30 -57.76 -65.71 0.59 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.527 1.142 . . . . 0.0 110.316 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -46.89 -25.32 0.75 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.307 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 110' ' ' VAL . . . . . 0.46 HG21 ' CG2' ' A' ' 30' ' ' THR . 26.0 t -83.29 -41.83 17.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.476 1.11 . . . . 0.0 109.28 -179.945 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 111' ' ' GLN . . . . . 0.432 ' N ' ' O ' ' A' ' 108' ' ' GLN . 2.1 pt20 -55.72 -38.81 70.24 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 110.294 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.72 -57.24 11.68 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.486 1.116 . . . . 0.0 110.322 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -49.86 -45.48 50.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.12 . . . . 0.0 110.266 -179.946 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 114' ' ' VAL . . . . . . . . . . . . . 73.8 t -59.96 -56.66 15.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 109.322 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -49.17 -39.0 27.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.13 . . . . 0.0 110.004 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -58.48 -47.72 83.12 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.494 1.121 . . . . 0.0 110.278 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 10.0 mmmt -58.49 -37.22 75.11 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 0.0 109.294 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 3.4 mm-40 -81.16 -17.07 51.05 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.441 1.088 . . . . 0.0 110.307 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -74.69 -44.16 51.49 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 109.3 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 2.1 mt-10 -66.27 -39.06 89.18 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 110.289 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 3.5 t -53.77 -60.0 3.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.097 . . . . 0.0 109.985 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 122' ' ' ILE . . . . . 0.451 ' O ' ' N ' ' A' ' 124' ' ' ARG . 2.2 mp -70.32 -43.82 78.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 109.325 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 123' ' ' ALA . . . . . 0.423 ' O ' ' CB ' ' A' ' 124' ' ' ARG . . . 54.36 -90.55 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.472 1.107 . . . . 0.0 109.29 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . 0.451 ' N ' ' O ' ' A' ' 122' ' ' ILE . 3.1 tmm_? 78.27 89.31 0.06 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.526 1.141 . . . . 0.0 110.301 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -140.98 144.96 35.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 110.015 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . 62.86 97.39 0.01 OUTLIER Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.505 1.128 . . . . 0.0 110.993 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 153.95 42.45 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.5 1.789 . . . . 0.0 111.014 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 12.5 p -155.93 109.21 2.71 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.52 1.138 . . . . 0.0 109.966 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 12.1 m -139.07 158.95 43.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.449 1.093 . . . . 0.0 110.019 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.032 0 O-C-N 124.464 1.103 . . . . 0.0 110.981 -179.998 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.02 0 N-CA-C 110.995 -0.842 . . . . 0.0 110.995 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 2.4 t 64.05 161.35 0.11 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.541 0.789 . . . . 0.0 110.007 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 2.6 m -105.12 -58.19 1.92 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 109.999 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 156.79 163.2 12.14 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.472 1.108 . . . . 0.0 110.974 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 52.2 p -110.03 147.63 33.19 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 0.764 . . . . 0.0 110.016 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 11.0 t -119.65 109.94 16.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.523 1.14 . . . . 0.0 109.99 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 120.49 -164.48 13.95 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.474 1.109 . . . . 0.0 110.988 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 15.8 mm-40 58.62 108.95 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.549 0.793 . . . . 0.0 110.273 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -62.03 147.93 45.65 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 109.305 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER 43.68 76.25 0.08 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 110.351 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . 0.439 ' O ' ' N ' ' A' ' 14' ' ' SER . 28.0 t70 -89.94 148.67 22.98 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.537 1.148 . . . . 0.0 109.296 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' PHE . . . . . 0.668 ' CE1' ' CD1' ' A' ' 16' ' ' ILE . 27.6 t80 -34.59 -61.64 0.38 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 111.05 179.946 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 18.0 t -50.6 -46.26 57.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 0.0 110.024 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' SER . . . . . 0.439 ' N ' ' O ' ' A' ' 11' ' ' ASP . 54.8 m -58.53 -35.5 72.39 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.501 1.126 . . . . 0.0 109.977 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . 0.451 ' CD1' HD13 ' A' ' 77' ' ' LEU . 20.8 mt -80.0 -34.74 15.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 0.0 109.28 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' ILE . . . . . 0.668 ' CD1' ' CE1' ' A' ' 12' ' ' PHE . 5.1 mm -54.2 -64.52 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.522 1.139 . . . . 0.0 109.307 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -45.2 -54.87 6.39 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.13 . . . . 0.0 110.351 179.986 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 30.9 m -54.67 -38.67 67.23 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.142 . . . . 0.0 110.353 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 23.0 m -65.64 -53.05 46.85 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 108.315 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 31.4 t -56.13 -60.99 2.71 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.511 1.132 . . . . 0.0 110.007 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -45.31 -55.27 6.82 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.476 1.11 . . . . 0.0 111.004 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 22.7 m-20 -49.97 -55.7 13.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 0.762 . . . . 0.0 109.327 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . 0.405 HD12 ' N ' ' A' ' 100' ' ' PHE . 30.3 mt -43.72 -57.01 0.66 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 109.314 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 69.6 mt-30 -45.31 -61.83 1.51 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 110.288 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' ARG . . . . . 0.435 ' O ' ' N ' ' A' ' 28' ' ' GLN . 1.3 mpt_? -43.29 -58.87 2.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 110.331 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 17.4 mt -43.92 -49.36 1.85 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.487 1.117 . . . . 0.0 109.313 179.946 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -69.66 -31.34 69.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.553 1.158 . . . . 0.0 110.032 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' GLN . . . . . 0.435 ' N ' ' O ' ' A' ' 25' ' ' ARG . 10.8 mt-30 -67.04 -65.42 0.68 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.1 . . . . 0.0 110.249 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -48.1 -40.6 23.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.297 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 2.0 m -61.25 -29.09 69.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.537 1.148 . . . . 0.0 110.399 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . 0.413 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -79.1 -39.29 34.1 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.555 1.159 . . . . 0.0 109.313 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -60.8 -36.27 78.6 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.46 1.1 . . . . 0.0 110.318 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.466 HG21 ' CE ' ' A' ' 37' ' ' MET . 3.7 mt -66.14 -45.92 89.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.452 1.095 . . . . 0.0 109.288 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 21.6 mttm -67.37 -36.2 80.87 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 0.0 109.303 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 3.4 m120 -73.15 -43.11 62.01 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.523 1.14 . . . . 0.0 109.287 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . . . . . . . . . 57.0 mt -75.26 -14.52 60.52 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.498 1.124 . . . . 0.0 109.273 -179.972 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 37' ' ' MET . . . . . 0.466 ' CE ' HG21 ' A' ' 33' ' ' ILE . 4.0 ttm -62.78 -63.67 1.15 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 1.132 . . . . 0.0 111.015 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -50.06 -49.23 51.96 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.511 1.132 . . . . 0.0 109.967 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . 0.459 ' HB3' ' CD1' ' A' ' 49' ' ' LEU . 58.0 mt-30 -40.38 -51.8 2.78 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.533 1.145 . . . . 0.0 110.336 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . 0.469 HD12 ' CD1' ' A' ' 53' ' ' LEU . 1.5 mt -58.69 -52.24 66.54 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 109.231 -179.951 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -65.39 77.8 0.09 OUTLIER Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.466 1.104 . . . . 0.0 111.01 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 3.4 p -149.91 -176.82 5.58 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 0.762 . . . . 0.0 110.42 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -88.39 54.85 3.19 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.477 1.111 . . . . 0.0 109.342 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 3.8 tm0? -176.72 169.02 2.56 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.491 1.119 . . . . 0.0 110.273 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -92.57 171.01 9.29 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.437 1.085 . . . . 0.0 109.282 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -170.88 101.66 0.22 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 110.016 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 15.1 t -86.92 -44.1 11.91 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.496 1.123 . . . . 0.0 109.968 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -45.65 -66.11 0.45 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.55 1.156 . . . . 0.0 109.337 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.459 ' CD1' ' HB3' ' A' ' 39' ' ' GLN . 0.8 OUTLIER -41.72 -61.67 1.05 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.135 . . . . 0.0 109.29 -179.983 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 50' ' ' GLN . . . . . 0.411 ' C ' ' O ' ' A' ' 49' ' ' LEU . 0.5 OUTLIER -37.49 -60.54 0.68 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 110.246 -180.0 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -53.93 -40.07 66.42 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 110.304 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 52' ' ' ASN . . . . . 0.454 ' N ' ' O ' ' A' ' 49' ' ' LEU . 1.9 t-20 -62.4 -46.93 86.36 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 109.299 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 53' ' ' LEU . . . . . 0.469 ' CD1' HD12 ' A' ' 40' ' ' LEU . 57.5 mt -47.57 -60.27 2.66 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 109.302 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 54' ' ' GLN . . . . . 0.408 ' O ' ' C ' ' A' ' 55' ' ' GLN . 4.6 mm100 -51.74 -70.14 0.09 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 110.302 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . 0.408 ' C ' ' O ' ' A' ' 54' ' ' GLN . 0.9 OUTLIER -38.24 -50.15 1.42 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.123 . . . . 0.0 110.313 -179.995 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 2.0 mt -55.35 -51.52 66.51 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.451 1.095 . . . . 0.0 109.296 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 57' ' ' GLN . . . . . 0.405 ' N ' ' O ' ' A' ' 54' ' ' GLN . 67.3 mt-30 -52.26 -67.53 0.24 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.466 1.104 . . . . 0.0 110.267 -179.954 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 58' ' ' HIS . . . . . 0.498 ' NE2' ' NE2' ' A' ' 62' ' ' GLN . 6.6 t60 -41.82 -57.52 2.33 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.486 1.117 . . . . 0.0 109.641 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -39.1 -58.18 1.18 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 109.982 179.959 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 60' ' ' THR . . . . . . . . . . . . . 23.7 m -58.35 -45.71 87.66 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.432 1.082 . . . . 0.0 110.422 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -43.76 -62.44 1.1 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.463 1.102 . . . . 0.0 109.323 179.946 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 62' ' ' GLN . . . . . 0.498 ' NE2' ' NE2' ' A' ' 58' ' ' HIS . 1.8 mt-30 -52.52 -58.48 6.64 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 110.262 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 63' ' ' LEU . . . . . 0.419 ' C ' ' O ' ' A' ' 62' ' ' GLN . 9.4 mt -38.89 -54.3 1.65 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.485 1.116 . . . . 0.0 109.307 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -51.68 -57.18 9.94 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 109.324 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 4.1 mtmt -43.71 -45.62 7.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.134 . . . . 0.0 109.29 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -66.86 -50.05 63.76 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.53 1.144 . . . . 0.0 110.34 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 67' ' ' THR . . . . . 0.405 ' OG1' ' O ' ' A' ' 63' ' ' LEU . 1.4 m -49.33 -53.0 24.39 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.12 . . . . 0.0 110.396 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 45.1 t30 -56.79 -33.94 67.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 109.293 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 69' ' ' GLU . . . . . 0.4 ' O ' ' CG ' ' A' ' 72' ' ' LYS . 1.1 mt-10 -73.19 -26.06 61.01 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 1.105 . . . . 0.0 110.278 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 78.1 mt -86.85 -36.19 18.6 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 109.275 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 41.1 mt -63.04 -22.39 66.82 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 109.31 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . 0.434 ' HG3' ' N ' ' A' ' 73' ' ' GLU . 2.9 pttt -88.75 -42.8 11.72 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.535 1.147 . . . . 0.0 109.288 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 73' ' ' GLU . . . . . 0.434 ' N ' ' HG3' ' A' ' 72' ' ' LYS . 6.9 pt-20 -68.14 -29.08 67.9 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.411 1.069 . . . . 0.0 110.297 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 74' ' ' LEU . . . . . 0.433 HD11 ' CB ' ' A' ' 93' ' ' LYS . 1.1 mt -55.14 -69.02 0.14 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 0.0 109.325 179.955 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -59.36 -24.59 59.33 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.476 1.11 . . . . 0.0 111.013 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -59.87 -36.49 77.01 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.478 0.752 . . . . 0.0 110.005 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . 0.47 ' CD1' ' HA ' ' A' ' 12' ' ' PHE . 51.9 mt -50.06 156.83 1.24 Allowed Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 0.0 109.294 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 168.83 23.95 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.474 1.776 . . . . 0.0 110.964 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -109.56 144.0 28.97 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 109.318 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 165.14 31.97 Favored 'Trans proline' 0 C--N 1.359 1.113 0 O-C-N 124.496 1.788 . . . . 0.0 111.024 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -67.87 -32.35 72.79 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.558 1.162 . . . . 0.0 109.318 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -84.18 124.39 31.11 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.541 1.151 . . . . 0.0 109.993 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 70.7 m -65.42 -40.78 93.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 110.408 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -44.44 -33.41 1.68 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 109.999 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 51.7 mm-40 -83.6 -44.06 14.99 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.491 1.119 . . . . 0.0 110.283 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 69.3 mt-30 -43.58 -50.29 7.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.509 1.131 . . . . 0.0 110.307 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 87' ' ' ARG . . . . . 0.432 ' C ' ' N ' ' A' ' 89' ' ' GLN . 0.2 OUTLIER -67.63 -60.56 2.45 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.554 1.159 . . . . 0.0 110.318 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 74.8 mm-40 -40.92 -28.41 0.08 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 110.282 180.0 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 89' ' ' GLN . . . . . 0.432 ' N ' ' C ' ' A' ' 87' ' ' ARG . 3.1 mt-30 -74.96 -70.36 0.42 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 110.347 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 90' ' ' ARG . . . . . 0.419 ' O ' ' CG ' ' A' ' 94' ' ' GLU . 0.4 OUTLIER -51.9 -34.71 42.52 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 110.323 179.922 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 34.2 mt -54.52 -40.49 68.67 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.136 . . . . 0.0 109.35 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 13.9 mm100 -70.47 -68.12 0.45 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.54 1.15 . . . . 0.0 110.314 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 93' ' ' LYS . . . . . 0.433 ' CB ' HD11 ' A' ' 74' ' ' LEU . 1.4 pttm -46.57 -40.23 12.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.127 . . . . 0.0 109.305 179.967 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 94' ' ' GLU . . . . . 0.419 ' CG ' ' O ' ' A' ' 90' ' ' ARG . 7.8 mm-40 -49.42 -57.5 6.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.475 1.11 . . . . 0.0 110.269 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 4.6 mpt_? -58.0 -42.06 84.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 110.372 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 96' ' ' LEU . . . . . 0.469 ' CD1' HD13 ' A' ' 16' ' ' ILE . 0.9 OUTLIER -55.48 -45.41 76.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.271 179.989 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 51.6 mmm -57.81 -47.19 83.31 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.533 1.146 . . . . 0.0 111.038 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -69.67 -47.27 63.88 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.122 . . . . 0.0 109.29 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -58.22 -55.0 40.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.54 1.15 . . . . 0.0 109.283 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 100' ' ' PHE . . . . . 0.405 ' N ' HD12 ' A' ' 23' ' ' ILE . 26.6 t80 -49.66 -33.9 16.87 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.134 . . . . 0.0 110.989 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -68.1 -57.2 6.47 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.467 1.104 . . . . 0.0 110.03 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -46.94 -43.27 18.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.466 1.104 . . . . 0.0 109.275 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -70.54 -36.37 73.65 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.458 1.099 . . . . 0.0 109.311 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 10.2 tp -63.5 -61.46 2.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 0.0 109.287 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 20.8 t-20 -41.31 -47.2 3.43 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 109.318 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -48.14 -61.11 2.15 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 109.286 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 107' ' ' PHE . . . . . 0.419 ' O ' ' N ' ' A' ' 111' ' ' GLN . 6.3 t80 -49.08 -47.29 45.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 111.018 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 108' ' ' GLN . . . . . 0.401 ' O ' ' N ' ' A' ' 111' ' ' GLN . 13.0 mt-30 -55.79 -61.23 2.5 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 0.0 110.335 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -52.37 -21.56 3.72 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.54 1.15 . . . . 0.0 109.3 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 110' ' ' VAL . . . . . 0.503 ' O ' ' CG2' ' A' ' 114' ' ' VAL . 55.3 t -88.78 -31.44 5.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.528 1.143 . . . . 0.0 109.322 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 111' ' ' GLN . . . . . 0.419 ' N ' ' O ' ' A' ' 107' ' ' PHE . 1.0 OUTLIER -70.67 -34.57 72.14 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 110.275 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -78.62 -30.54 46.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.474 1.109 . . . . 0.0 110.289 -179.966 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.25 -31.87 43.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 110.272 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 114' ' ' VAL . . . . . 0.503 ' CG2' ' O ' ' A' ' 110' ' ' VAL . 41.2 t -67.3 -52.81 38.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.491 1.12 . . . . 0.0 109.303 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 6.5 m -51.48 -50.64 59.47 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 109.978 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 10.3 mt-10 -50.74 -40.12 53.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 110.267 -179.949 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.58 -58.95 6.09 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.425 1.078 . . . . 0.0 109.32 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 3.9 mm-40 -60.44 -15.3 25.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 110.271 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.23 -68.46 0.52 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.148 . . . . 0.0 109.291 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -41.44 -43.55 2.62 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 0.0 110.289 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 5.8 t -47.46 -65.53 0.55 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.487 1.117 . . . . 0.0 110.003 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 122' ' ' ILE . . . . . . . . . . . . . 2.3 mt -65.47 -49.09 80.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.117 . . . . 0.0 109.281 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -57.78 -171.42 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.561 1.163 . . . . 0.0 109.306 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.63 149.47 46.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 110.296 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 5.2 m 50.32 90.77 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.132 . . . . 0.0 110.003 179.953 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . -157.97 121.23 1.04 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.453 1.096 . . . . 0.0 111.0 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 124.54 8.71 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.447 1.762 . . . . 0.0 110.998 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 33.7 t -178.48 165.82 1.77 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 110.022 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 50.9 p -116.22 147.45 41.43 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.478 1.111 . . . . 0.0 110.011 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.969 0 O-C-N 124.531 1.144 . . . . 0.0 111.014 -179.985 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.968 0 N-CA-C 111.013 -0.835 . . . . 0.0 111.013 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.6 t -39.92 133.94 1.54 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 0.756 . . . . 0.0 110.003 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.3 t -175.44 94.69 0.07 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.127 . . . . 0.0 109.96 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 47.9 -107.34 0.23 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.473 1.108 . . . . 0.0 111.027 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 3.4 t 61.82 85.12 0.13 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.539 0.787 . . . . 0.0 110.016 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -123.9 91.14 3.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.14 . . . . 0.0 109.966 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -141.59 -137.17 3.36 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.532 1.145 . . . . 0.0 111.036 179.947 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 3.3 tt0 -152.26 65.91 0.83 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 0.758 . . . . 0.0 110.32 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -147.19 164.73 32.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.472 1.107 . . . . 0.0 109.27 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 8.0 mtt180 -82.11 59.6 4.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 110.281 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . 0.444 ' O ' ' N ' ' A' ' 14' ' ' SER . 19.6 m-20 -82.29 148.26 28.44 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.472 1.107 . . . . 0.0 109.29 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' PHE . . . . . 0.705 ' CE2' ' CD2' ' A' ' 74' ' ' LEU . 23.0 t80 -43.97 -48.91 8.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 111.025 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 2.9 t -67.03 -28.58 68.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 110.011 179.928 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' SER . . . . . 0.444 ' N ' ' O ' ' A' ' 11' ' ' ASP . 49.6 m -77.35 -36.66 53.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.541 1.151 . . . . 0.0 109.974 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 47.5 mt -75.46 -39.79 41.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 0.0 109.324 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' ILE . . . . . 0.457 ' O ' ' N ' ' A' ' 19' ' ' CYS . 0.8 OUTLIER -64.76 -62.19 1.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.128 . . . . 0.0 109.295 -179.974 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' GLN . . . . . 0.473 ' CG ' ' N ' ' A' ' 18' ' ' THR . 9.7 pt20 -42.45 -45.27 4.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 110.293 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' THR . . . . . 0.473 ' N ' ' CG ' ' A' ' 17' ' ' GLN . 48.3 m -62.54 -37.4 85.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.461 1.101 . . . . 0.0 110.392 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . 0.457 ' N ' ' O ' ' A' ' 16' ' ' ILE . 19.6 m -68.74 -59.82 2.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.446 1.091 . . . . 0.0 108.294 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 7.1 t -45.77 -36.93 5.48 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 0.0 109.99 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -70.59 -54.96 9.1 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.474 1.109 . . . . 0.0 111.007 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 64.7 m-20 -50.97 -56.15 13.85 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.464 0.743 . . . . 0.0 109.259 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 43.5 mt -40.0 -60.28 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 109.316 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -42.45 -61.72 1.14 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.511 1.132 . . . . 0.0 110.306 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -46.66 -55.59 7.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 110.305 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 18.5 mt -43.43 -50.87 1.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 0.0 109.315 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -67.98 -35.04 77.69 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 0.0 110.013 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' GLN . . . . . 0.419 ' O ' ' N ' ' A' ' 31' ' ' ALA . 14.9 mt-30 -61.59 -65.12 0.74 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 110.293 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -48.11 -40.72 24.39 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 109.305 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' THR . . . . . 0.46 ' CG2' HG22 ' A' ' 110' ' ' VAL . 1.8 m -60.97 -28.68 69.17 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.54 1.15 . . . . 0.0 110.425 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . 0.419 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -79.05 -38.86 35.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 0.0 109.278 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' GLN . . . . . 0.414 ' NE2' HD22 ' A' ' 56' ' ' LEU . 0.2 OUTLIER -59.98 -38.09 81.53 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.552 1.157 . . . . 0.0 110.35 179.978 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.454 HG23 ' CE ' ' A' ' 37' ' ' MET . 2.6 mt -65.13 -47.12 88.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 109.324 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 22.0 mttm -67.38 -34.25 76.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.14 . . . . 0.0 109.321 179.959 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 35.0 t-20 -73.89 -39.18 64.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.267 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.442 ' O ' ' CD2' ' A' ' 40' ' ' LEU . 40.0 mt -78.52 -23.69 46.15 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.533 1.146 . . . . 0.0 109.237 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 37' ' ' MET . . . . . 0.454 ' CE ' HG23 ' A' ' 33' ' ' ILE . 3.5 ttm -54.68 -50.03 69.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 110.965 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 38' ' ' SER . . . . . 0.455 ' O ' ' N ' ' A' ' 41' ' ' GLY . 0.1 OUTLIER -43.66 -55.34 4.42 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.494 1.121 . . . . 0.0 109.975 -179.981 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . 0.423 ' C ' ' N ' ' A' ' 41' ' ' GLY . 5.2 mt-30 -40.5 -70.57 0.1 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.53 1.144 . . . . 0.0 110.264 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . 0.442 ' CD2' ' O ' ' A' ' 36' ' ' LEU . 0.3 OUTLIER -40.82 -30.08 0.12 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.508 1.13 . . . . 0.0 109.326 -179.981 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . 0.455 ' N ' ' O ' ' A' ' 38' ' ' SER . . . -69.44 58.94 0.65 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.468 1.105 . . . . 0.0 111.032 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 42' ' ' THR . . . . . 0.446 ' CG2' ' O ' ' A' ' 41' ' ' GLY . 21.1 p -155.42 -47.01 0.08 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.518 0.775 . . . . 0.0 110.376 -179.957 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 73.36 64.52 0.1 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.434 1.084 . . . . 0.0 109.322 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 20.4 tt0 -164.04 71.83 0.23 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.509 1.13 . . . . 0.0 110.293 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 45' ' ' ASP . . . . . 0.424 ' O ' ' CB ' ' A' ' 46' ' ' SER . 0.5 OUTLIER 63.06 134.31 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.539 1.15 . . . . 0.0 109.248 -179.997 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 46' ' ' SER . . . . . 0.424 ' CB ' ' O ' ' A' ' 45' ' ' ASP . 1.6 p 164.57 69.11 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.454 1.096 . . . . 0.0 110.014 179.955 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -88.81 -56.55 3.25 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.547 1.154 . . . . 0.0 109.967 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -43.8 -29.64 0.56 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.472 1.108 . . . . 0.0 109.313 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.505 ' CD2' ' N ' ' A' ' 49' ' ' LEU . 0.2 OUTLIER -70.45 -68.37 0.43 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.116 . . . . 0.0 109.282 -179.983 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 50' ' ' GLN . . . . . 0.466 ' HA ' ' CD1' ' A' ' 53' ' ' LEU . 51.5 mt-30 -39.97 -58.83 1.33 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.481 1.113 . . . . 0.0 110.297 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -44.8 -37.13 3.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 0.0 110.349 179.952 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 52' ' ' ASN . . . . . 0.454 ' N ' ' O ' ' A' ' 49' ' ' LEU . 5.4 t-20 -68.1 -42.86 79.66 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.511 1.132 . . . . 0.0 109.29 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 53' ' ' LEU . . . . . 0.466 ' CD1' ' HA ' ' A' ' 50' ' ' GLN . 27.5 mt -51.98 -61.02 2.52 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 109.303 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -48.02 -62.95 1.21 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 110.32 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -43.34 -50.96 6.6 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.471 1.107 . . . . 0.0 110.306 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . 0.414 HD22 ' NE2' ' A' ' 32' ' ' GLN . 3.5 mt -52.1 -56.35 14.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.317 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 57.2 mt-30 -45.41 -64.43 0.72 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.122 . . . . 0.0 110.283 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 58' ' ' HIS . . . . . 0.434 ' O ' ' N ' ' A' ' 61' ' ' ASN . 6.8 t60 -51.58 -51.79 52.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 109.611 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -39.97 -46.12 2.01 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 109.959 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 60' ' ' THR . . . . . . . . . . . . . 92.0 m -74.5 -38.0 62.98 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.535 1.147 . . . . 0.0 110.413 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 61' ' ' ASN . . . . . 0.434 ' N ' ' O ' ' A' ' 58' ' ' HIS . 25.7 t30 -50.4 -53.94 25.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.32 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 62' ' ' GLN . . . . . 0.409 ' O ' ' C ' ' A' ' 63' ' ' LEU . 17.8 mm-40 -57.74 -61.18 2.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 110.293 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 63' ' ' LEU . . . . . 0.409 ' C ' ' O ' ' A' ' 62' ' ' GLN . 4.5 mt -38.98 -61.49 0.74 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.556 1.16 . . . . 0.0 109.331 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -42.09 -56.77 2.72 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.463 1.102 . . . . 0.0 109.319 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.76 -50.08 4.31 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.541 1.15 . . . . 0.0 109.29 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 2.3 mt-10 -61.11 -47.09 87.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 110.287 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 67' ' ' THR . . . . . 0.47 HG22 ' CD1' ' A' ' 100' ' ' PHE . 1.3 m -47.54 -57.37 5.49 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 110.373 -179.928 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 49.8 t-20 -49.21 -51.72 31.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.268 179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 6.2 mt-10 -55.15 -45.34 75.66 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.445 1.091 . . . . 0.0 110.263 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . 0.413 HD13 ' CG2' ' A' ' 18' ' ' THR . 81.4 mt -60.83 -49.59 76.85 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.114 . . . . 0.0 109.333 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 33.5 mt -53.13 -34.86 58.61 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.525 1.141 . . . . 0.0 109.336 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 4.2 mtpm? -64.39 -45.54 87.21 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.312 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 73' ' ' GLU . . . . . 0.427 ' O ' ' N ' ' A' ' 76' ' ' SER . 13.7 mt-10 -60.23 -51.5 69.29 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.468 1.105 . . . . 0.0 110.298 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 74' ' ' LEU . . . . . 0.705 ' CD2' ' CE2' ' A' ' 12' ' ' PHE . 1.7 mt -41.31 -63.06 0.74 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 0.0 109.331 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -61.28 -25.37 64.64 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.525 1.141 . . . . 0.0 111.0 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 76' ' ' SER . . . . . 0.427 ' N ' ' O ' ' A' ' 73' ' ' GLU . 0.3 OUTLIER -69.45 -40.72 77.02 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.54 0.788 . . . . 0.0 109.991 179.977 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . 0.465 ' CD1' ' HA ' ' A' ' 12' ' ' PHE . 59.4 mt -50.45 154.02 2.39 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 109.328 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 -163.29 0.18 Allowed 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.5 1.79 . . . . 0.0 111.006 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.5 mt -131.64 149.28 73.02 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 0.0 109.346 179.919 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.97 161.65 38.51 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.511 1.795 . . . . 0.0 111.026 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -66.61 -29.98 70.15 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 109.294 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -87.94 151.44 22.81 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 0.0 109.973 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 10.2 m -84.77 -41.56 16.03 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.537 1.148 . . . . 0.0 110.406 180.0 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -44.38 -34.23 1.93 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.132 . . . . 0.0 109.976 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 57.0 mm-40 -84.08 -39.76 19.14 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.555 1.159 . . . . 0.0 110.31 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 58.0 mt-30 -52.17 -40.71 61.85 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.463 1.102 . . . . 0.0 110.275 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.46 -57.88 4.32 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.126 . . . . 0.0 110.281 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 10.2 mm-40 -50.17 -28.09 6.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 110.295 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 19.0 mt-30 -73.28 -64.25 1.02 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 110.317 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 1.2 ptm180 -59.13 -36.84 75.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 0.0 110.282 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 36.9 mt -55.6 -53.39 57.1 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.279 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 19.6 mm100 -56.92 -45.06 82.96 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 110.309 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -57.59 -58.42 8.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.472 1.108 . . . . 0.0 109.285 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 6.0 mm-40 -41.11 -52.05 3.31 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 110.277 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -61.08 -47.19 87.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.556 1.16 . . . . 0.0 110.299 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 96' ' ' LEU . . . . . 0.466 HD12 ' CD1' ' A' ' 74' ' ' LEU . 51.8 mt -48.3 -47.43 36.61 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.48 1.112 . . . . 0.0 109.336 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 1.9 mtp -59.55 -58.6 7.88 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.462 1.101 . . . . 0.0 110.976 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -55.79 -53.2 59.55 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.46 1.1 . . . . 0.0 109.286 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 12.7 m-20 -51.66 -54.74 24.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 109.306 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 100' ' ' PHE . . . . . 0.47 ' CD1' HG22 ' A' ' 67' ' ' THR . 21.0 t80 -54.77 -41.22 70.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 110.988 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 101' ' ' SER . . . . . 0.421 ' O ' ' N ' ' A' ' 104' ' ' LEU . 0.1 OUTLIER -61.69 -55.53 29.44 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.522 1.139 . . . . 0.0 110.009 179.977 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -48.57 -35.98 14.56 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.45 1.094 . . . . 0.0 109.312 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -77.51 -32.21 53.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.448 1.092 . . . . 0.0 109.342 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . 0.421 ' N ' ' O ' ' A' ' 101' ' ' SER . 10.8 tp -69.39 -62.79 1.24 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.502 1.126 . . . . 0.0 109.284 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 66.3 t30 -43.11 -43.46 4.48 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 109.257 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -51.63 -53.59 36.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 109.308 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 107' ' ' PHE . . . . . . . . . . . . . 6.6 t80 -55.86 -43.62 77.3 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 111.005 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 108' ' ' GLN . . . . . 0.42 ' O ' ' N ' ' A' ' 111' ' ' GLN . 26.9 mt-30 -57.72 -65.02 0.7 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.453 1.095 . . . . 0.0 110.316 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -47.12 -25.13 0.8 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.466 1.103 . . . . 0.0 109.318 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 110' ' ' VAL . . . . . 0.46 HG22 ' CG2' ' A' ' 30' ' ' THR . 16.9 t -83.53 -41.79 17.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.554 1.159 . . . . 0.0 109.294 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 111' ' ' GLN . . . . . 0.42 ' N ' ' O ' ' A' ' 108' ' ' GLN . 2.1 pt20 -55.13 -38.47 68.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 110.317 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 1.4 tmt_? -65.22 -62.64 1.42 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 110.289 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -43.15 -47.58 6.22 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.545 1.153 . . . . 0.0 110.28 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 114' ' ' VAL . . . . . . . . . . . . . 38.7 t -55.56 -50.04 69.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.521 1.138 . . . . 0.0 109.263 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 6.6 m -51.2 -49.03 61.79 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 109.996 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -53.76 -43.56 69.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 110.287 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.62 -52.33 65.28 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 109.274 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 11.1 mm-40 -60.56 -25.55 66.26 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.46 1.1 . . . . 0.0 110.355 179.953 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.72 -54.55 7.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.121 . . . . 0.0 109.307 179.966 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 38.8 mt-10 -47.25 -45.43 23.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.13 . . . . 0.0 110.271 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -54.35 -64.89 0.69 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.531 1.144 . . . . 0.0 110.042 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 122' ' ' ILE . . . . . . . . . . . . . 2.1 mt -58.78 -66.04 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.537 1.148 . . . . 0.0 109.317 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -46.68 156.2 0.2 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.448 1.093 . . . . 0.0 109.321 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.37 164.91 3.95 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 0.0 110.256 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 3.5 t -100.38 -60.51 1.51 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 109.999 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . -55.41 108.49 1.04 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.538 1.149 . . . . 0.0 111.024 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.93 -36.75 2.43 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.529 1.805 . . . . 0.0 111.008 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -136.2 122.3 20.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 0.0 109.979 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 14.9 m -76.03 -59.71 2.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.13 . . . . 0.0 110.03 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.002 0 O-C-N 124.54 1.15 . . . . 0.0 111.045 179.95 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.964 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 7.4 t 62.51 170.91 0.13 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.428 0.723 . . . . 0.0 109.987 179.952 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 97.1 p -160.94 156.98 25.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.445 1.09 . . . . 0.0 110.013 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 121.57 130.07 3.74 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.503 1.127 . . . . 0.0 110.955 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 69.0 m -84.41 103.81 13.89 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 0.78 . . . . 0.0 110.003 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -152.09 164.23 37.7 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 109.962 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -90.84 -88.19 1.38 Allowed Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.471 1.107 . . . . 0.0 110.997 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER 62.09 -172.81 0.15 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.466 0.745 . . . . 0.0 110.329 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -123.14 131.89 53.87 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 0.0 109.292 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER 47.8 71.44 0.34 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.442 1.089 . . . . 0.0 110.306 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 3.9 m-20 -84.14 157.81 21.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.468 1.105 . . . . 0.0 109.297 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' PHE . . . . . 0.604 ' CD2' ' CD2' ' A' ' 74' ' ' LEU . 31.9 t80 -43.86 -48.62 8.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.458 1.099 . . . . 0.0 111.029 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -65.22 -33.68 76.56 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 109.993 179.958 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 40.3 m -72.2 -39.12 68.82 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.508 1.13 . . . . 0.0 110.034 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 43.0 mt -73.89 -45.07 50.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.467 1.105 . . . . 0.0 109.281 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' ILE . . . . . 0.566 HG13 ' CD1' ' A' ' 12' ' ' PHE . 0.4 OUTLIER -50.08 -65.96 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 0.0 109.296 179.99 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' GLN . . . . . 0.404 ' C ' ' O ' ' A' ' 16' ' ' ILE . 43.5 mt-30 -38.66 -53.46 1.62 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 110.313 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 28.2 m -56.51 -42.33 78.18 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.132 . . . . 0.0 110.378 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . 0.451 ' N ' ' O ' ' A' ' 16' ' ' ILE . 54.1 m -61.19 -57.68 11.44 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.549 1.155 . . . . 0.0 108.325 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 5.1 t -50.44 -55.07 17.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 109.984 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -52.11 -55.19 22.64 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.431 1.082 . . . . 0.0 110.961 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 71.8 m-20 -47.33 -52.37 16.63 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.492 0.76 . . . . 0.0 109.271 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 47.5 mt -47.48 -55.5 2.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.505 1.128 . . . . 0.0 109.295 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 73.6 mm-40 -47.44 -60.94 2.16 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.433 1.083 . . . . 0.0 110.291 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' ARG . . . . . 0.406 ' O ' ' N ' ' A' ' 28' ' ' GLN . 3.4 mpt_? -47.92 -55.31 10.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 110.277 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 81.2 mt -44.3 -48.94 2.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.14 . . . . 0.0 109.321 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -69.76 -33.22 72.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.448 1.093 . . . . 0.0 109.991 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' GLN . . . . . 0.406 ' N ' ' O ' ' A' ' 25' ' ' ARG . 6.7 mt-30 -61.96 -64.48 0.92 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 110.287 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.42 ' CB ' ' OG1' ' A' ' 60' ' ' THR . . . -48.7 -39.97 26.56 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.522 1.139 . . . . 0.0 109.296 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' THR . . . . . 0.449 ' CG2' HG21 ' A' ' 110' ' ' VAL . 1.8 m -61.97 -28.44 69.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.559 1.162 . . . . 0.0 110.399 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -80.02 -37.91 33.09 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.477 1.111 . . . . 0.0 109.304 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' GLN . . . . . 0.454 ' HB3' ' CD1' ' A' ' 56' ' ' LEU . 0.4 OUTLIER -62.48 -36.42 82.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 0.0 110.291 179.971 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.461 HG23 ' CE ' ' A' ' 37' ' ' MET . 2.8 mt -67.14 -45.17 87.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 18.8 mttm -68.27 -31.55 71.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.11 . . . . 0.0 109.307 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 39.9 t-20 -78.28 -41.26 34.46 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 1.15 . . . . 0.0 109.354 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.465 ' HB2' ' CD2' ' A' ' 53' ' ' LEU . 37.3 mt -77.0 -14.69 59.81 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.328 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 37' ' ' MET . . . . . 0.461 ' CE ' HG23 ' A' ' 33' ' ' ILE . 3.5 ttm -62.17 -69.63 0.24 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.466 1.104 . . . . 0.0 110.995 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -54.92 -39.99 69.39 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 0.0 110.034 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -44.58 -46.51 10.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.568 1.168 . . . . 0.0 110.265 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 3.5 mt -49.76 -59.17 4.07 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 109.348 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -43.61 -50.53 6.96 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.482 1.114 . . . . 0.0 111.005 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 42' ' ' THR . . . . . 0.505 ' O ' ' CB ' ' A' ' 43' ' ' LYS . 2.3 m -95.34 88.46 5.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.499 0.764 . . . . 0.0 110.355 -179.955 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . 0.505 ' CB ' ' O ' ' A' ' 42' ' ' THR . 1.8 mmtp 163.8 177.96 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.46 1.1 . . . . 0.0 109.316 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 1.6 tt0 -118.38 115.87 25.56 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.115 . . . . 0.0 110.277 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER 73.3 -60.08 0.54 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.488 1.118 . . . . 0.0 109.31 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER 44.68 63.89 1.54 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 109.997 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 8.4 t -84.79 -28.25 26.29 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.448 1.093 . . . . 0.0 110.025 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.96 -31.62 68.9 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.462 1.102 . . . . 0.0 109.325 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.55 ' CD2' ' N ' ' A' ' 49' ' ' LEU . 0.1 OUTLIER -77.42 -60.48 2.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.456 1.097 . . . . 0.0 109.317 -179.992 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 50' ' ' GLN . . . . . 0.416 ' C ' ' O ' ' A' ' 49' ' ' LEU . 1.5 mm-40 -36.37 -51.09 0.79 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.141 . . . . 0.0 110.288 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -63.02 -46.17 88.88 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.547 1.154 . . . . 0.0 110.292 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 52' ' ' ASN . . . . . 0.485 ' O ' ' N ' ' A' ' 56' ' ' LEU . 1.2 m-20 -59.63 -52.44 65.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.529 1.143 . . . . 0.0 109.29 -179.967 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 53' ' ' LEU . . . . . 0.465 ' CD2' ' HB2' ' A' ' 36' ' ' LEU . 47.4 mt -39.92 -49.83 2.46 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 109.333 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 70.2 mt-30 -70.27 -36.76 74.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 110.302 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . 0.462 ' N ' ' O ' ' A' ' 52' ' ' ASN . 1.0 OUTLIER -70.72 -17.25 62.82 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.119 . . . . 0.0 110.288 -179.969 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . 0.485 ' N ' ' O ' ' A' ' 52' ' ' ASN . 8.5 mt -93.4 -29.94 15.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.551 1.157 . . . . 0.0 109.315 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 69.8 mt-30 -71.84 -58.93 3.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 110.319 179.944 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 37.8 t60 -49.43 -55.43 13.14 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.495 1.122 . . . . 0.0 109.603 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -43.21 -55.21 4.08 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 110.012 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 60' ' ' THR . . . . . 0.42 ' OG1' ' CB ' ' A' ' 29' ' ' ALA . 52.1 m -62.95 -49.76 73.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 110.394 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -41.69 -57.66 2.23 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.493 1.12 . . . . 0.0 109.32 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 62' ' ' GLN . . . . . 0.435 ' O ' ' N ' ' A' ' 65' ' ' LYS . 27.1 mm-40 -59.76 -56.32 23.31 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.553 1.158 . . . . 0.0 110.31 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 63' ' ' LEU . . . . . 0.425 ' C ' ' O ' ' A' ' 62' ' ' GLN . 5.7 mt -38.18 -46.04 1.01 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 109.326 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -63.72 -50.96 67.1 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.112 . . . . 0.0 109.325 179.946 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . 0.435 ' N ' ' O ' ' A' ' 62' ' ' GLN . 46.8 mttt -50.3 -29.44 9.77 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 109.27 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 8.8 mt-10 -80.14 -53.9 6.26 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 0.0 110.285 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 1.7 m -47.86 -40.61 21.93 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.49 1.119 . . . . 0.0 110.393 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 31.8 t30 -64.45 -44.47 91.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 109.318 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -64.14 -39.47 94.08 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.449 1.093 . . . . 0.0 110.28 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 72.8 mt -70.75 -49.81 42.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.482 1.114 . . . . 0.0 109.286 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 63.1 mt -53.69 -20.49 5.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.339 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 6.4 mtpm? -90.06 -33.73 16.2 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.108 . . . . 0.0 109.294 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 73' ' ' GLU . . . . . . . . . . . . . 5.4 pt-20 -79.93 -30.48 39.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.553 1.158 . . . . 0.0 110.255 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 74' ' ' LEU . . . . . 0.604 ' CD2' ' CD2' ' A' ' 12' ' ' PHE . 0.4 OUTLIER -58.87 -68.16 0.29 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.485 1.116 . . . . 0.0 109.237 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -53.11 -27.81 31.86 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.493 1.12 . . . . 0.0 110.994 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -58.13 -44.73 87.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 0.781 . . . . 0.0 110.003 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 56.2 mt -41.87 156.83 0.22 Allowed Pre-proline 0 C--N 1.326 -0.443 0 O-C-N 124.479 1.112 . . . . 0.0 109.311 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 78' ' ' PRO . . . . . 0.449 ' C ' ' CD2' ' A' ' 79' ' ' LEU . 18.3 Cg_endo -75.02 172.66 15.93 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.501 1.79 . . . . 0.0 110.979 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 79' ' ' LEU . . . . . 0.603 ' CD2' ' N ' ' A' ' 79' ' ' LEU . 0.2 OUTLIER -105.15 150.13 38.46 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.104 . . . . 0.0 109.335 -179.983 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 166.59 28.88 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.504 1.792 . . . . 0.0 110.999 -179.96 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.99 -32.73 73.33 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.125 . . . . 0.0 109.295 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 2.2 m -81.43 139.86 35.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 110.026 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 34.7 m -82.51 -14.58 54.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.55 1.156 . . . . 0.0 110.428 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 33.2 t -69.62 -39.28 77.28 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.457 1.098 . . . . 0.0 110.003 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 62.3 mm-40 -78.74 -28.38 44.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 110.319 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 43.9 mt-30 -53.36 -60.44 3.3 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.544 1.152 . . . . 0.0 110.291 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 87' ' ' ARG . . . . . 0.408 ' CG ' ' N ' ' A' ' 88' ' ' GLN . 10.9 ptm180 -61.1 -47.23 87.27 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.432 1.083 . . . . 0.0 110.285 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 88' ' ' GLN . . . . . 0.408 ' N ' ' CG ' ' A' ' 87' ' ' ARG . 60.8 mm-40 -55.41 -25.09 33.83 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.498 1.124 . . . . 0.0 110.318 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 3.2 mt-30 -75.72 -61.39 1.94 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.496 1.122 . . . . 0.0 110.287 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 9.1 ptm180 -59.83 -35.9 75.69 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 110.281 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 35.6 mt -56.27 -53.48 56.73 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 109.29 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 12.5 mm100 -54.61 -57.3 11.99 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.493 1.121 . . . . 0.0 110.287 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -52.58 -57.99 8.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.429 1.081 . . . . 0.0 109.276 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 5.4 mm-40 -41.42 -52.62 3.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 0.0 110.273 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.13 -44.13 97.81 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.527 1.142 . . . . 0.0 110.262 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 96' ' ' LEU . . . . . 0.461 ' CD1' HD12 ' A' ' 16' ' ' ILE . 1.3 mt -61.08 -34.88 75.61 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.524 1.14 . . . . 0.0 109.318 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 8.3 mtp -69.21 -37.74 78.22 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.489 1.118 . . . . 0.0 111.015 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -76.71 -51.49 11.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.533 1.145 . . . . 0.0 109.289 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -55.51 -39.11 70.07 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.147 . . . . 0.0 109.303 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 26.9 t80 -63.65 -36.19 83.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.091 . . . . 0.0 111.032 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 101' ' ' SER . . . . . 0.428 ' O ' ' N ' ' A' ' 104' ' ' LEU . 0.1 OUTLIER -62.11 -56.27 20.52 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.144 . . . . 0.0 109.981 179.982 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -48.83 -40.25 28.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.354 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -73.44 -28.69 62.11 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 109.277 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . 0.428 ' N ' ' O ' ' A' ' 101' ' ' SER . 11.1 tp -71.72 -64.16 0.98 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 0.0 109.298 179.96 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 33.8 t-20 -43.23 -43.27 4.68 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.539 1.149 . . . . 0.0 109.341 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 1.3 m-80 -51.2 -52.05 48.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 109.305 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 107' ' ' PHE . . . . . 0.466 ' O ' ' N ' ' A' ' 111' ' ' GLN . 7.2 t80 -57.39 -48.79 78.14 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.144 . . . . 0.0 110.998 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 10.9 mt-30 -54.74 -57.68 10.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.453 1.095 . . . . 0.0 110.351 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -54.41 -23.27 15.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.127 . . . . 0.0 109.311 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 110' ' ' VAL . . . . . 0.449 HG21 ' CG2' ' A' ' 30' ' ' THR . 36.6 t -87.59 -34.28 7.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 0.0 109.342 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 111' ' ' GLN . . . . . 0.466 ' N ' ' O ' ' A' ' 107' ' ' PHE . 0.0 OUTLIER -71.14 -33.12 69.77 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.529 1.143 . . . . 0.0 110.342 179.963 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 112' ' ' ARG . . . . . 0.402 ' HG3' ' N ' ' A' ' 113' ' ' ARG . 0.0 OUTLIER -80.07 -28.5 39.16 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.131 . . . . 0.0 110.298 179.967 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 113' ' ' ARG . . . . . 0.402 ' N ' ' HG3' ' A' ' 112' ' ' ARG . 0.0 OUTLIER -80.93 -21.52 40.4 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.129 . . . . 0.0 110.308 179.996 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 114' ' ' VAL . . . . . 0.405 ' CG2' ' O ' ' A' ' 110' ' ' VAL . 39.8 t -81.42 -44.03 20.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.317 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 6.8 m -61.13 -45.65 93.81 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.125 . . . . 0.0 109.973 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -57.3 -38.21 73.65 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 110.24 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 9.0 mmpt? -62.28 -49.55 75.24 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.503 1.127 . . . . 0.0 109.269 -179.953 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 3.5 mm-40 -68.8 -15.87 63.63 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 110.291 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 5.2 mttm -83.11 -36.15 25.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.557 1.161 . . . . 0.0 109.331 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -72.21 -32.59 66.89 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.541 1.151 . . . . 0.0 110.277 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 1.1 t -58.32 -65.77 0.59 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 110.039 179.954 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 122' ' ' ILE . . . . . . . . . . . . . 2.7 mp -67.34 -67.96 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.298 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . 72.23 -176.88 0.19 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.126 . . . . 0.0 109.316 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 18.9 ttt180 -172.89 153.95 2.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.135 . . . . 0.0 110.293 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 78.6 p -40.62 113.16 0.35 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 110.011 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . 159.0 -145.77 12.02 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.527 1.142 . . . . 0.0 111.003 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 176.52 9.82 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.514 1.797 . . . . 0.0 110.985 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 3.5 m -149.09 169.57 20.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.115 . . . . 0.0 109.994 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 4.7 t -173.1 110.31 0.19 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 110.062 179.942 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.978 0 O-C-N 124.522 1.139 . . . . 0.0 110.97 -179.948 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.017 0 N-CA-C 110.995 -0.842 . . . . 0.0 110.995 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.8 m 62.28 137.06 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.498 0.764 . . . . 0.0 109.987 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 6.4 t -173.71 134.73 0.49 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.119 . . . . 0.0 110.005 179.95 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 175.24 99.82 0.13 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.473 1.108 . . . . 0.0 111.041 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 50.5 p -167.72 160.47 12.68 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.52 0.776 . . . . 0.0 109.981 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -95.92 157.69 15.78 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.504 1.128 . . . . 0.0 109.979 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 57.4 -133.86 52.53 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.473 1.108 . . . . 0.0 110.953 179.938 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 3.0 mt-30 61.27 143.27 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 0.749 . . . . 0.0 110.328 -179.972 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.407 ' O ' ' N ' ' A' ' 11' ' ' ASP . 2.8 mm? -47.13 154.07 0.4 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.124 . . . . 0.0 109.297 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 13.0 mmt-85 -66.64 75.53 0.11 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.421 1.076 . . . . 0.0 110.294 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . 0.409 ' O ' ' N ' ' A' ' 14' ' ' SER . 17.6 t70 -72.53 146.21 46.93 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.502 1.127 . . . . 0.0 109.325 179.95 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' PHE . . . . . 0.566 ' CE2' HD22 ' A' ' 74' ' ' LEU . 16.3 t80 -39.05 -58.39 1.14 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.436 1.085 . . . . 0.0 111.002 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 1.4 m -54.25 -40.95 68.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 110.022 179.95 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' SER . . . . . 0.409 ' N ' ' O ' ' A' ' 11' ' ' ASP . 66.6 m -63.21 -30.35 71.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.116 . . . . 0.0 109.968 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . 0.474 ' CG2' ' HG ' ' A' ' 74' ' ' LEU . 31.9 mt -84.49 -36.55 11.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.573 1.171 . . . . 0.0 109.304 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' ILE . . . . . 0.49 HD13 ' CE1' ' A' ' 12' ' ' PHE . 2.7 mm -54.56 -67.68 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 0.0 109.276 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -39.24 -58.38 1.19 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.498 1.124 . . . . 0.0 110.289 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 95.3 m -53.3 -41.36 65.55 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.099 . . . . 0.0 110.394 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . 0.404 ' N ' ' O ' ' A' ' 16' ' ' ILE . 44.1 m -64.62 -54.99 23.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.548 1.155 . . . . 0.0 108.319 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 29.0 p -54.89 -51.08 67.12 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.116 . . . . 0.0 110.015 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -54.46 -52.63 43.54 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.515 1.134 . . . . 0.0 110.999 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 87.2 m-20 -49.19 -51.7 31.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 0.767 . . . . 0.0 109.275 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . 0.409 HD12 ' N ' ' A' ' 100' ' ' PHE . 31.0 mt -47.12 -54.5 2.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 109.269 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 8.7 mt-30 -49.3 -60.37 2.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 110.265 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' ARG . . . . . 0.423 ' CB ' HD12 ' A' ' 63' ' ' LEU . 0.0 OUTLIER -45.24 -49.67 12.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 110.337 179.991 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 66.0 mt -50.23 -58.53 1.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.562 1.163 . . . . 0.0 109.295 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -61.73 -31.94 72.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 109.97 -179.936 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 2.8 mt-30 -64.79 -65.03 0.73 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.117 . . . . 0.0 110.346 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -50.19 -37.29 34.36 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.491 1.12 . . . . 0.0 109.321 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' THR . . . . . 0.439 ' CG2' HG21 ' A' ' 110' ' ' VAL . 1.4 m -64.65 -27.59 69.03 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 110.418 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -75.17 -42.73 55.27 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.535 1.147 . . . . 0.0 109.32 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' GLN . . . . . 0.448 ' O ' ' N ' ' A' ' 35' ' ' ASN . 0.7 OUTLIER -60.45 -50.41 73.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.099 . . . . 0.0 110.303 179.983 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.469 HG23 ' CE ' ' A' ' 37' ' ' MET . 6.1 mt -48.31 -39.11 9.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.45 1.094 . . . . 0.0 109.287 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 14.9 mttm -74.13 -29.65 61.91 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.547 1.154 . . . . 0.0 109.312 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . 0.448 ' N ' ' O ' ' A' ' 32' ' ' GLN . 1.0 OUTLIER -76.57 -43.65 38.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.122 . . . . 0.0 109.265 179.996 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.529 ' CD1' ' CD1' ' A' ' 56' ' ' LEU . 8.8 mt -75.46 -13.99 60.41 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 37' ' ' MET . . . . . 0.469 ' CE ' HG23 ' A' ' 33' ' ' ILE . 4.2 ttm -63.94 -60.78 2.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 110.984 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 83.3 p -39.33 -46.25 1.56 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 0.0 109.981 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 4.8 mt-30 -43.36 -65.17 0.52 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 110.328 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 4.9 mp -44.22 -56.42 4.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.45 1.094 . . . . 0.0 109.348 179.944 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -48.11 -74.7 0.23 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.495 1.122 . . . . 0.0 110.976 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 74.0 p -53.67 170.9 0.1 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 0.757 . . . . 0.0 110.396 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 11.0 mtmt -76.07 62.12 1.63 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.146 . . . . 0.0 109.302 -179.961 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 1.2 mm-40 -158.97 85.24 0.81 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 110.292 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -121.82 153.95 37.66 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.474 1.108 . . . . 0.0 109.272 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -157.98 166.71 31.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.542 1.151 . . . . 0.0 109.985 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -80.21 -30.12 38.63 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 109.975 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.96 -18.79 65.58 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.484 1.115 . . . . 0.0 109.276 -179.96 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.515 ' CD2' ' N ' ' A' ' 49' ' ' LEU . 0.1 OUTLIER -88.02 -65.23 1.04 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.503 1.127 . . . . 0.0 109.364 179.96 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 30.4 mt-30 -45.82 -34.53 3.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 110.295 179.953 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 51' ' ' GLU . . . . . 0.416 ' HG3' ' N ' ' A' ' 52' ' ' ASN . 0.4 OUTLIER -69.96 -35.91 74.83 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.525 1.14 . . . . 0.0 110.324 179.989 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 52' ' ' ASN . . . . . 0.466 ' O ' ' N ' ' A' ' 56' ' ' LEU . 1.6 m-20 -71.99 -45.97 59.01 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.56 1.162 . . . . 0.0 109.285 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 53' ' ' LEU . . . . . 0.422 ' CD2' ' HB2' ' A' ' 36' ' ' LEU . 37.2 mt -43.54 -48.85 7.51 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 109.279 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 6.0 mt-30 -70.81 -33.57 70.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.448 1.092 . . . . 0.0 110.323 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -74.55 -14.88 60.85 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 110.285 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . 0.529 ' CD1' ' CD1' ' A' ' 36' ' ' LEU . 11.0 mt -94.78 -34.25 12.57 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 109.289 -179.952 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 64.6 mt-30 -74.99 -49.3 20.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 110.314 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 8.5 t60 -57.98 -58.59 7.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 109.596 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -41.53 -49.25 4.03 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.983 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 60' ' ' THR . . . . . . . . . . . . . 47.5 m -67.32 -51.53 51.45 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.121 . . . . 0.0 110.394 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 16.8 t-20 -41.35 -53.41 3.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.302 -179.972 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 62' ' ' GLN . . . . . 0.421 ' O ' ' C ' ' A' ' 63' ' ' LEU . 1.8 mm-40 -60.93 -58.71 7.31 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.484 1.115 . . . . 0.0 110.32 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 63' ' ' LEU . . . . . 0.423 HD12 ' CB ' ' A' ' 25' ' ' ARG . 11.6 mt -38.5 -58.61 1.01 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 109.253 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -47.96 -54.93 11.25 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.52 1.138 . . . . 0.0 109.281 -179.948 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -46.35 -50.83 15.88 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.565 1.165 . . . . 0.0 109.331 179.976 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 35.7 mt-10 -59.7 -45.4 92.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.459 1.1 . . . . 0.0 110.324 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 1.3 m -50.17 -56.33 11.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 110.398 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 1.5 t-20 -55.11 -38.16 67.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.527 1.142 . . . . 0.0 109.294 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 29.4 mt-10 -66.5 -39.25 88.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 110.298 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 62.1 mt -75.26 -39.81 59.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 109.31 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 70.4 mt -61.6 -17.97 57.42 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.512 1.132 . . . . 0.0 109.311 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -92.55 -36.31 13.11 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.145 . . . . 0.0 109.246 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 73' ' ' GLU . . . . . . . . . . . . . 5.9 pt-20 -76.12 -23.5 54.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.109 . . . . 0.0 110.302 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 74' ' ' LEU . . . . . 0.566 HD22 ' CE2' ' A' ' 12' ' ' PHE . 1.7 mt -66.67 -64.19 0.91 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 109.262 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -59.02 -22.06 54.34 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.512 1.132 . . . . 0.0 110.95 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -62.91 -42.56 99.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.462 0.742 . . . . 0.0 109.959 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 59.7 mt -43.14 156.89 0.25 Allowed Pre-proline 0 C--N 1.324 -0.517 0 O-C-N 124.516 1.135 . . . . 0.0 109.293 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 -164.78 0.25 Allowed 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.487 1.783 . . . . 0.0 110.95 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 79' ' ' LEU . . . . . 0.423 ' CD2' ' HG2' ' A' ' 86' ' ' GLN . 1.4 mt -119.28 141.78 31.19 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.458 1.099 . . . . 0.0 109.271 -179.96 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 80' ' ' PRO . . . . . 0.418 ' HD2' ' CG ' ' A' ' 86' ' ' GLN . 18.2 Cg_endo -75.02 152.11 40.26 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.507 1.793 . . . . 0.0 110.996 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 2.3 mm? -48.06 -37.08 14.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 109.286 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -86.09 149.61 25.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 110.045 179.944 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 22.9 m -87.39 -33.37 19.14 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.126 . . . . 0.0 110.407 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -49.93 -33.58 17.93 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.154 . . . . 0.0 110.033 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 42.2 mm-40 -83.66 -25.7 30.51 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.488 1.118 . . . . 0.0 110.277 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 86' ' ' GLN . . . . . 0.423 ' HG2' ' CD2' ' A' ' 79' ' ' LEU . 64.4 mt-30 -63.84 -35.19 79.83 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.518 1.136 . . . . 0.0 110.342 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -76.71 -58.09 3.48 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.536 1.147 . . . . 0.0 110.279 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 6.4 mt-30 -47.67 -31.43 4.63 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.516 1.135 . . . . 0.0 110.268 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 13.9 mt-30 -65.72 -67.99 0.4 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.49 1.119 . . . . 0.0 110.268 -179.953 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 10.3 ptm180 -58.2 -39.64 79.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 110.304 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 20.2 mt -52.26 -51.89 55.81 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 109.331 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 14.1 mm100 -56.46 -62.98 1.35 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.5 1.125 . . . . 0.0 110.295 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 3.0 ttpt -45.68 -53.45 9.32 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 109.3 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 22.5 mm-40 -45.1 -52.23 9.36 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.507 1.129 . . . . 0.0 110.32 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 1.2 mmt180 -63.55 -41.93 98.39 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.478 1.111 . . . . 0.0 110.274 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 96' ' ' LEU . . . . . 0.444 ' CD1' HD12 ' A' ' 16' ' ' ILE . 1.3 mt -60.18 -43.63 95.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.129 . . . . 0.0 109.262 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 2.2 mtp -60.12 -37.22 79.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.134 . . . . 0.0 111.006 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -78.29 -46.69 19.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.441 1.088 . . . . 0.0 109.306 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 -60.31 -49.05 79.13 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 109.324 179.956 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 100' ' ' PHE . . . . . 0.409 ' N ' HD12 ' A' ' 23' ' ' ILE . 24.0 t80 -53.62 -30.2 41.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.54 1.15 . . . . 0.0 111.007 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 101' ' ' SER . . . . . 0.423 ' O ' ' N ' ' A' ' 104' ' ' LEU . 0.3 OUTLIER -70.12 -56.09 7.76 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.441 1.088 . . . . 0.0 110.041 179.986 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -45.65 -40.58 9.27 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.534 1.146 . . . . 0.0 109.31 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -72.87 -37.56 67.3 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.127 . . . . 0.0 109.283 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . 0.423 ' N ' ' O ' ' A' ' 101' ' ' SER . 10.8 tp -63.23 -60.01 3.97 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.47 1.106 . . . . 0.0 109.343 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 58.6 t-20 -41.98 -45.04 3.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 109.293 179.964 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -50.78 -62.95 1.3 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 109.3 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 107' ' ' PHE . . . . . 0.416 ' O ' ' N ' ' A' ' 111' ' ' GLN . 6.4 t80 -47.11 -48.29 22.99 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.111 . . . . 0.0 111.007 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 15.6 mt-30 -55.34 -58.97 5.52 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.475 1.109 . . . . 0.0 110.296 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -54.22 -20.57 7.17 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.135 . . . . 0.0 109.309 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 110' ' ' VAL . . . . . 0.439 HG21 ' CG2' ' A' ' 30' ' ' THR . 38.5 t -89.75 -31.78 5.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.501 1.126 . . . . 0.0 109.259 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 111' ' ' GLN . . . . . 0.416 ' N ' ' O ' ' A' ' 107' ' ' PHE . 2.4 pt20 -69.11 -35.74 76.77 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 110.307 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -76.25 -32.02 58.63 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.535 1.147 . . . . 0.0 110.292 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -76.25 -24.21 54.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 110.286 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 114' ' ' VAL . . . . . 0.435 ' O ' ' N ' ' A' ' 117' ' ' LYS . 39.3 t -74.1 -67.67 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.468 1.105 . . . . 0.0 109.312 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -41.03 -47.65 3.11 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.522 1.139 . . . . 0.0 110.038 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 5.0 mt-10 -54.78 -43.78 73.11 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 0.0 110.312 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 117' ' ' LYS . . . . . 0.435 ' N ' ' O ' ' A' ' 114' ' ' VAL . 7.5 mmmt -58.87 -51.45 69.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.458 1.098 . . . . 0.0 109.26 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 4.7 mm-40 -66.31 -16.41 64.02 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.527 1.142 . . . . 0.0 110.293 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -82.07 -49.3 10.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 109.324 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 4.6 mt-10 -63.07 -29.29 70.69 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.502 1.126 . . . . 0.0 110.276 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 18.2 m -61.52 -46.78 88.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 0.0 109.999 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 122' ' ' ILE . . . . . . . . . . . . . 2.4 mt -56.88 -25.06 21.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.474 1.108 . . . . 0.0 109.289 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -63.96 -45.97 86.77 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.522 1.139 . . . . 0.0 109.291 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . 0.445 ' O ' ' CB ' ' A' ' 125' ' ' SER . 0.0 OUTLIER -160.29 -63.56 0.07 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 110.313 -179.993 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 125' ' ' SER . . . . . 0.445 ' CB ' ' O ' ' A' ' 124' ' ' ARG . 0.5 OUTLIER 81.54 71.77 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.539 1.15 . . . . 0.0 109.998 -179.988 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . 39.54 -149.44 0.11 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.497 1.123 . . . . 0.0 111.0 179.953 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 94.87 0.96 Allowed 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.507 1.793 . . . . 0.0 111.0 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -163.89 -64.74 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.494 1.121 . . . . 0.0 110.025 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 70.65 88.64 0.11 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.105 . . . . 0.0 110.024 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.984 0 O-C-N 124.512 1.133 . . . . 0.0 111.021 -179.999 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.981 0 N-CA-C 111.011 -0.836 . . . . 0.0 111.011 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 22.7 p -115.53 127.69 55.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.446 0.733 . . . . 0.0 110.006 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 28.3 t -86.82 144.26 27.11 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.538 1.149 . . . . 0.0 110.032 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 92.49 126.68 4.03 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.501 1.126 . . . . 0.0 111.033 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -165.11 -53.05 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 0.77 . . . . 0.0 109.97 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 93.4 p 42.05 82.1 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.523 1.139 . . . . 0.0 110.025 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 93.0 117.09 2.52 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.503 1.127 . . . . 0.0 110.974 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 1.4 mm-40 175.58 162.85 0.3 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.472 0.748 . . . . 0.0 110.286 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.419 ' O ' ' N ' ' A' ' 11' ' ' ASP . 2.9 mm? -49.09 153.45 0.92 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.459 1.099 . . . . 0.0 109.318 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 42.0 mtt180 -69.22 63.7 0.14 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.446 1.091 . . . . 0.0 110.323 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . 0.419 ' N ' ' O ' ' A' ' 9' ' ' LEU . 27.4 t0 -96.98 160.77 14.16 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.106 . . . . 0.0 109.316 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' PHE . . . . . 0.565 ' CE1' HD12 ' A' ' 16' ' ' ILE . 25.0 t80 -39.5 -54.03 2.0 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.525 1.141 . . . . 0.0 110.972 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' SER . . . . . 0.409 ' O ' ' C ' ' A' ' 14' ' ' SER . 0.4 OUTLIER -57.07 -69.86 0.14 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.538 1.149 . . . . 0.0 110.02 -179.983 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' SER . . . . . 0.409 ' C ' ' O ' ' A' ' 13' ' ' SER . 2.0 m -38.82 -46.94 1.34 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.476 1.11 . . . . 0.0 109.977 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . 0.427 ' O ' ' C ' ' A' ' 16' ' ' ILE . 18.9 mt -64.3 -66.3 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.522 1.138 . . . . 0.0 109.267 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' ILE . . . . . 0.565 HD12 ' CE1' ' A' ' 12' ' ' PHE . 0.7 OUTLIER -38.08 -65.35 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.133 . . . . 0.0 109.29 -179.975 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 38.2 mt-30 -42.51 -47.17 5.06 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 110.306 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 90.5 m -62.08 -41.16 97.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.134 . . . . 0.0 110.409 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 22.1 m -63.22 -50.82 68.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.482 1.114 . . . . 0.0 108.32 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 5.0 t -51.04 -54.64 22.9 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 109.952 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -54.2 -60.51 8.37 Favored Glycine 0 CA--C 1.531 1.064 0 O-C-N 124.499 1.124 . . . . 0.0 110.974 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 80.4 m-20 -43.45 -55.97 3.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 0.764 . . . . 0.0 109.266 -179.958 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 66.4 mt -41.43 -63.08 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.523 1.14 . . . . 0.0 109.291 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 61.3 mt-30 -39.26 -62.61 0.63 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.478 1.111 . . . . 0.0 110.279 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' ARG . . . . . 0.421 ' O ' ' N ' ' A' ' 28' ' ' GLN . 0.0 OUTLIER -46.67 -55.78 7.18 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.145 . . . . 0.0 110.327 179.982 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.467 ' HA ' ' CG2' ' A' ' 60' ' ' THR . 19.3 mt -43.79 -50.55 1.59 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.464 1.103 . . . . 0.0 109.302 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 1.5 t -68.4 -32.46 72.52 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.475 1.11 . . . . 0.0 110.009 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' GLN . . . . . 0.461 ' O ' ' N ' ' A' ' 31' ' ' ALA . 13.1 mt-30 -65.53 -65.78 0.63 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 0.0 110.263 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.469 ' CB ' ' OG1' ' A' ' 60' ' ' THR . . . -48.15 -40.78 24.87 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.11 . . . . 0.0 109.26 -179.949 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' THR . . . . . 0.412 HG23 ' N ' ' A' ' 107' ' ' PHE . 1.7 m -61.27 -28.32 69.1 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 110.383 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . 0.461 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -79.4 -39.03 33.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.427 1.08 . . . . 0.0 109.297 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' GLN . . . . . 0.458 ' CB ' HD23 ' A' ' 56' ' ' LEU . 0.7 OUTLIER -59.27 -38.13 79.37 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.5 1.125 . . . . 0.0 110.287 179.976 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.47 HG23 ' CE ' ' A' ' 37' ' ' MET . 1.8 mt -65.31 -46.49 90.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.499 1.124 . . . . 0.0 109.34 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 21.4 mttm -66.26 -34.39 77.89 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.528 1.142 . . . . 0.0 109.331 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 14.2 m-20 -73.82 -46.4 45.37 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.435 1.084 . . . . 0.0 109.333 179.954 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . . . . . . . . . 41.4 mt -72.88 -13.66 61.32 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.515 1.134 . . . . 0.0 109.317 179.929 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 37' ' ' MET . . . . . 0.47 ' CE ' HG23 ' A' ' 33' ' ' ILE . 2.8 ttm -61.7 -70.05 0.21 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 111.003 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 38' ' ' SER . . . . . 0.431 ' O ' ' N ' ' A' ' 41' ' ' GLY . 0.3 OUTLIER -44.68 -45.5 9.79 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.523 1.14 . . . . 0.0 109.974 -179.968 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 14.8 mt-30 -43.12 -53.44 4.96 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 110.319 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . 0.407 HD11 ' CD1' ' A' ' 53' ' ' LEU . 2.3 mt -52.21 -37.09 53.93 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.102 . . . . 0.0 109.242 -179.953 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . 0.431 ' N ' ' O ' ' A' ' 38' ' ' SER . . . -83.68 50.23 4.37 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.512 1.132 . . . . 0.0 111.0 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 1.2 m -164.9 131.37 2.89 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.453 0.737 . . . . 0.0 110.458 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 6.2 mptt 73.59 -179.58 0.2 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.54 1.15 . . . . 0.0 109.3 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 1.9 mm-40 -47.46 -78.29 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 1.13 . . . . 0.0 110.278 -179.939 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 23.1 p30 -169.22 -173.83 1.84 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.133 . . . . 0.0 109.323 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -168.58 121.34 0.83 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.436 1.085 . . . . 0.0 109.978 -179.948 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -80.62 -47.97 13.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 0.0 109.973 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -44.13 -54.22 5.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.135 . . . . 0.0 109.292 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.43 ' O ' ' N ' ' A' ' 52' ' ' ASN . 0.0 OUTLIER -46.25 -69.88 0.12 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 109.295 -179.97 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 50' ' ' GLN . . . . . 0.415 ' C ' ' O ' ' A' ' 49' ' ' LEU . 0.4 OUTLIER -37.26 -49.52 0.94 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 110.287 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -52.26 -49.82 63.31 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 110.298 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 52' ' ' ASN . . . . . 0.43 ' N ' ' O ' ' A' ' 49' ' ' LEU . 1.9 t-20 -55.06 -51.55 65.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 53' ' ' LEU . . . . . 0.415 ' CD1' ' HA ' ' A' ' 50' ' ' GLN . 33.2 mt -41.9 -63.63 0.7 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.475 1.109 . . . . 0.0 109.315 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 54' ' ' GLN . . . . . 0.428 ' O ' ' N ' ' A' ' 57' ' ' GLN . 0.3 OUTLIER -49.39 -68.19 0.2 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 110.285 179.985 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -38.37 -43.48 0.82 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.132 . . . . 0.0 110.286 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . 0.458 HD23 ' CB ' ' A' ' 32' ' ' GLN . 4.4 mt -63.69 -51.45 65.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 0.0 109.288 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 57' ' ' GLN . . . . . 0.428 ' N ' ' O ' ' A' ' 54' ' ' GLN . 75.3 mt-30 -52.67 -60.07 3.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 110.265 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 84.0 t60 -46.83 -56.21 6.66 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.522 1.139 . . . . 0.0 109.625 -179.958 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 3.5 m -40.13 -60.56 1.03 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.981 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 60' ' ' THR . . . . . 0.561 HG21 ' CD2' ' A' ' 107' ' ' PHE . 40.3 m -60.74 -40.21 91.55 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.478 1.112 . . . . 0.0 110.409 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 19.1 t-20 -47.41 -60.45 2.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.492 1.12 . . . . 0.0 109.273 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 62' ' ' GLN . . . . . 0.411 ' O ' ' C ' ' A' ' 63' ' ' LEU . 3.8 mm-40 -53.8 -60.05 3.82 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 1.115 . . . . 0.0 110.317 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 63' ' ' LEU . . . . . 0.411 ' C ' ' O ' ' A' ' 62' ' ' GLN . 10.5 mt -38.81 -53.26 1.7 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.477 1.11 . . . . 0.0 109.315 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -49.3 -56.96 7.74 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 109.274 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 7.6 mtmt -44.83 -43.05 8.43 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.53 1.144 . . . . 0.0 109.344 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -72.13 -49.8 33.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 110.306 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 2.0 m -47.86 -55.2 10.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.467 1.105 . . . . 0.0 110.429 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 13.5 t-20 -59.34 -50.17 75.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.131 . . . . 0.0 109.284 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 3.8 mm-40 -54.96 -41.85 71.63 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.526 1.141 . . . . 0.0 110.301 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . 0.515 ' CD2' ' OE2' ' A' ' 73' ' ' GLU . 74.5 mt -67.08 -52.47 41.63 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.548 1.155 . . . . 0.0 109.329 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 46.9 mt -50.34 -22.5 1.85 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 109.336 179.959 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 59.9 mttt -80.63 -49.13 11.66 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.449 1.093 . . . . 0.0 109.281 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 73' ' ' GLU . . . . . 0.515 ' OE2' ' CD2' ' A' ' 70' ' ' LEU . 3.3 pt-20 -63.27 -29.11 70.5 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.53 1.144 . . . . 0.0 110.308 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 74' ' ' LEU . . . . . 0.497 ' CD2' ' CE2' ' A' ' 12' ' ' PHE . 0.4 OUTLIER -55.15 -70.18 0.11 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.52 1.137 . . . . 0.0 109.304 -179.976 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -53.43 -30.07 40.34 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.473 1.108 . . . . 0.0 110.99 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 9.2 m -57.7 -38.42 75.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.507 0.769 . . . . 0.0 109.988 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 60.0 mt -49.09 156.31 0.98 Allowed Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 109.276 -179.953 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 -166.73 0.36 Allowed 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.45 1.763 . . . . 0.0 110.983 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.5 mt -130.6 149.65 74.11 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.136 . . . . 0.0 109.26 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 165.88 30.33 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.537 1.809 . . . . 0.0 111.013 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -68.36 -32.41 72.48 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.451 1.094 . . . . 0.0 109.309 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -82.35 136.98 34.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 110.019 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 85.3 m -75.84 -37.9 58.57 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.472 1.107 . . . . 0.0 110.41 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 84' ' ' SER . . . . . 0.444 ' O ' ' CG ' ' A' ' 88' ' ' GLN . 0.4 OUTLIER -49.34 -32.36 11.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.45 1.094 . . . . 0.0 110.003 179.956 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 10.4 mm-40 -87.94 -31.27 19.5 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.099 . . . . 0.0 110.305 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 51.3 mt-30 -52.83 -69.75 0.11 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.476 1.11 . . . . 0.0 110.268 -179.972 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 87' ' ' ARG . . . . . 0.492 ' CZ ' ' HB3' ' A' ' 87' ' ' ARG . 4.6 ptp180 -51.34 -46.75 62.77 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.498 1.124 . . . . 0.0 110.284 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 88' ' ' GLN . . . . . 0.444 ' CG ' ' O ' ' A' ' 84' ' ' SER . 61.9 mm-40 -51.97 -32.27 32.81 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.453 1.095 . . . . 0.0 110.314 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 89' ' ' GLN . . . . . 0.532 ' HG2' ' CE2' ' A' ' 12' ' ' PHE . 0.0 OUTLIER -70.92 -67.08 0.53 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 0.0 110.302 -179.997 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -52.99 -36.28 60.16 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.148 . . . . 0.0 110.297 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 62.9 mt -60.04 -46.04 90.82 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 109.238 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -60.04 -45.19 93.63 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 110.311 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 6.6 ttpt -62.86 -51.05 68.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.456 1.097 . . . . 0.0 109.265 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 11.4 mm-40 -41.84 -57.05 2.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 0.0 110.328 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 95' ' ' ARG . . . . . 0.401 ' O ' ' OD1' ' A' ' 99' ' ' ASP . 0.6 OUTLIER -58.08 -48.61 79.61 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.521 1.138 . . . . 0.0 110.321 179.93 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 96' ' ' LEU . . . . . 0.442 ' CD1' HD11 ' A' ' 16' ' ' ILE . 49.4 mt -48.25 -47.34 36.03 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.107 . . . . 0.0 109.312 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -56.85 -50.33 72.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 110.976 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -64.49 -60.56 3.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.276 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 99' ' ' ASP . . . . . 0.401 ' OD1' ' O ' ' A' ' 95' ' ' ARG . 0.9 OUTLIER -40.17 -56.4 1.92 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 109.301 -179.983 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 10.4 t80 -51.17 -55.11 19.57 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.114 . . . . 0.0 111.043 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 101' ' ' SER . . . . . 0.5 ' O ' ' N ' ' A' ' 105' ' ' ASN . 0.0 OUTLIER -44.93 -70.02 0.12 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.54 1.15 . . . . 0.0 110.026 179.977 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 102' ' ' ALA . . . . . 0.474 ' C ' ' O ' ' A' ' 101' ' ' SER . . . -34.97 -40.81 0.12 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 0.0 109.326 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -76.48 -52.76 9.19 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.56 1.162 . . . . 0.0 109.282 -179.972 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . 0.486 HD22 ' CG ' ' A' ' 108' ' ' GLN . 0.2 OUTLIER -56.5 -54.49 45.15 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.477 1.11 . . . . 0.0 109.281 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 105' ' ' ASN . . . . . 0.5 ' N ' ' O ' ' A' ' 101' ' ' SER . 4.0 t-20 -46.45 -44.21 17.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.527 1.142 . . . . 0.0 109.317 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -52.65 -56.15 17.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.243 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 107' ' ' PHE . . . . . 0.561 ' CD2' HG21 ' A' ' 60' ' ' THR . 8.8 t80 -56.04 -35.65 67.14 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.533 1.146 . . . . 0.0 111.008 -179.946 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 108' ' ' GLN . . . . . 0.486 ' CG ' HD22 ' A' ' 104' ' ' LEU . 5.3 mm-40 -63.19 -58.08 8.39 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.493 1.121 . . . . 0.0 110.34 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -56.35 -22.2 29.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 0.0 109.281 -179.961 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 110' ' ' VAL . . . . . 0.465 ' O ' ' CG2' ' A' ' 114' ' ' VAL . 53.2 t -87.27 -28.36 5.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.491 1.119 . . . . 0.0 109.324 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 1.7 pt20 -72.18 -34.7 68.63 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.147 . . . . 0.0 110.301 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 1.6 ppt_? -81.39 -30.22 33.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.59 1.181 . . . . 0.0 110.337 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -78.47 -19.21 53.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 110.298 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 114' ' ' VAL . . . . . 0.465 ' CG2' ' O ' ' A' ' 110' ' ' VAL . 17.6 t -81.2 -52.63 13.74 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.44 1.087 . . . . 0.0 109.306 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 4.0 m -47.84 -46.7 31.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 110.016 -179.968 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 116' ' ' GLU . . . . . 0.442 ' O ' ' N ' ' A' ' 119' ' ' LYS . 1.7 tm-20 -53.31 -55.2 26.67 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.488 1.118 . . . . 0.0 110.31 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -47.88 -40.24 21.05 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.539 1.149 . . . . 0.0 109.256 -179.945 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 4.1 mm-40 -75.56 -26.19 57.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 0.0 110.331 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 119' ' ' LYS . . . . . 0.442 ' N ' ' O ' ' A' ' 116' ' ' GLU . 13.0 mttm -74.54 -23.25 58.77 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.485 1.115 . . . . 0.0 109.31 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -82.95 -37.29 24.31 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 110.307 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 12.9 t -61.44 -58.02 9.85 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.559 1.162 . . . . 0.0 109.989 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 122' ' ' ILE . . . . . . . . . . . . . 2.5 mt -60.31 -29.94 45.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 109.284 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -61.59 -97.13 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.512 1.132 . . . . 0.0 109.311 179.941 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 2.4 mtt180 -129.65 -65.66 0.83 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.477 1.111 . . . . 0.0 110.318 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 19.5 p 57.42 108.59 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.113 . . . . 0.0 110.016 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . 68.68 -148.7 48.65 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.485 1.116 . . . . 0.0 111.012 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 178.51 7.17 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.499 1.789 . . . . 0.0 110.994 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 29.1 t -168.55 80.02 0.15 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 110.026 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -105.21 87.93 2.74 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 0.0 110.011 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.976 0 O-C-N 124.497 1.123 . . . . 0.0 111.021 179.998 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.999 0 N-CA-C 110.942 -0.863 . . . . 0.0 110.942 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -76.32 100.32 5.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.469 0.746 . . . . 0.0 109.994 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 178.56 152.7 0.33 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 0.0 110.032 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 167.12 170.79 32.44 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.505 1.128 . . . . 0.0 110.954 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -145.21 170.61 15.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.546 0.792 . . . . 0.0 109.998 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 70.1 m -139.86 140.7 36.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 109.983 -179.944 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 78.34 82.65 0.62 Allowed Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.504 1.127 . . . . 0.0 110.978 179.955 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 176.52 168.04 0.48 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 0.767 . . . . 0.0 110.268 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -51.22 172.44 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.528 1.142 . . . . 0.0 109.325 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.445 ' NH1' ' OE1' ' A' ' 73' ' ' GLU . 1.5 mtm180 -69.75 72.15 0.37 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 110.296 -179.958 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . 0.444 ' O ' ' N ' ' A' ' 14' ' ' SER . 13.2 t70 -80.87 150.9 28.89 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 109.325 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' PHE . . . . . 0.49 ' CZ ' HD22 ' A' ' 74' ' ' LEU . 21.9 t80 -34.87 -60.32 0.45 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 110.973 -179.961 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -52.7 -45.65 66.98 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 110.006 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' SER . . . . . 0.444 ' N ' ' O ' ' A' ' 11' ' ' ASP . 74.7 m -58.9 -28.59 66.33 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.456 1.098 . . . . 0.0 110.015 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . 0.418 ' CG2' ' HG ' ' A' ' 74' ' ' LEU . 19.8 mt -86.45 -33.44 7.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 109.326 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' ILE . . . . . 0.466 HD12 ' CE1' ' A' ' 12' ' ' PHE . 4.1 mm -57.68 -67.69 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.52 1.138 . . . . 0.0 109.299 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' GLN . . . . . 0.4 ' C ' ' O ' ' A' ' 16' ' ' ILE . 0.0 OUTLIER -38.97 -59.45 0.97 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.31 -179.972 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 87.1 m -50.4 -44.51 55.09 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.508 1.13 . . . . 0.0 110.413 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 26.4 m -61.2 -50.99 70.88 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.142 . . . . 0.0 108.318 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 4.6 t -56.07 -62.87 1.42 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 110.059 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -46.45 -58.29 5.99 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.458 1.099 . . . . 0.0 111.022 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 87.6 m-20 -42.11 -59.03 1.9 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.548 0.793 . . . . 0.0 109.338 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . 0.421 HD13 ' N ' ' A' ' 100' ' ' PHE . 60.3 mt -41.81 -60.42 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 0.0 109.332 179.936 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 2.2 mt-30 -41.56 -62.15 0.93 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 110.287 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' ARG . . . . . 0.423 ' O ' ' N ' ' A' ' 28' ' ' GLN . 0.0 OUTLIER -46.98 -56.47 6.35 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.455 1.097 . . . . 0.0 110.291 179.966 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.42 ' HA ' ' CG2' ' A' ' 60' ' ' THR . 25.7 mt -42.09 -53.38 0.75 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.489 1.118 . . . . 0.0 109.297 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -65.09 -35.49 81.29 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 110.037 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' GLN . . . . . 0.426 ' O ' ' N ' ' A' ' 31' ' ' ALA . 13.1 mt-30 -63.13 -66.36 0.55 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 110.26 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.458 ' CB ' ' OG1' ' A' ' 60' ' ' THR . . . -46.82 -42.01 16.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.332 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 2.2 m -58.18 -32.33 68.12 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 110.416 179.963 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . 0.426 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -73.8 -40.05 63.68 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 109.333 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' GLN . . . . . 0.432 ' HB3' ' CD1' ' A' ' 56' ' ' LEU . 0.5 OUTLIER -56.85 -44.74 82.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.56 1.163 . . . . 0.0 110.274 -179.96 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.466 HG21 ' CE ' ' A' ' 37' ' ' MET . 2.7 mt -61.47 -43.09 96.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 109.329 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . 0.472 ' HE2' ' CG2' ' A' ' 110' ' ' VAL . 31.2 mtmt -65.99 -34.65 78.58 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 109.289 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 6.9 m-20 -74.11 -48.04 32.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.123 . . . . 0.0 109.305 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . . . . . . . . . 22.4 mt -70.74 -13.4 62.05 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.529 1.143 . . . . 0.0 109.328 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 37' ' ' MET . . . . . 0.466 ' CE ' HG21 ' A' ' 33' ' ' ILE . 2.6 ttm -62.78 -68.56 0.33 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 110.991 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 38' ' ' SER . . . . . 0.412 ' C ' ' O ' ' A' ' 37' ' ' MET . 0.3 OUTLIER -38.6 -49.28 1.52 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.513 1.133 . . . . 0.0 110.015 -179.983 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . 0.402 ' O ' ' C ' ' A' ' 40' ' ' LEU . 7.5 mt-30 -40.55 -66.06 0.35 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 110.303 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . 0.402 ' C ' ' O ' ' A' ' 39' ' ' GLN . 1.4 mp -40.09 -38.46 0.74 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 109.276 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . 0.409 ' N ' ' O ' ' A' ' 38' ' ' SER . . . -91.06 49.47 3.03 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.448 1.092 . . . . 0.0 110.977 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 2.5 m -159.86 -50.59 0.05 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 0.768 . . . . 0.0 110.36 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.6 177.28 4.89 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 109.323 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 7.1 mp0 -45.56 -67.49 0.28 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.421 1.076 . . . . 0.0 110.302 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -175.32 -48.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 109.284 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 66.33 127.24 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.446 1.091 . . . . 0.0 109.981 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 69.8 m -73.76 -45.51 51.37 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.528 1.143 . . . . 0.0 109.967 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.04 -29.1 27.79 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.554 1.158 . . . . 0.0 109.336 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.413 ' O ' ' N ' ' A' ' 52' ' ' ASN . 0.5 OUTLIER -66.94 -72.02 0.18 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.56 1.163 . . . . 0.0 109.263 -179.997 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 82.2 mt-30 -45.63 -50.94 12.87 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 110.365 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 51' ' ' GLU . . . . . 0.402 ' HG3' ' N ' ' A' ' 52' ' ' ASN . 0.0 OUTLIER -53.45 -27.93 27.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 0.0 110.263 -179.985 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 52' ' ' ASN . . . . . 0.413 ' N ' ' O ' ' A' ' 49' ' ' LEU . 0.6 OUTLIER -78.59 -48.09 15.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.475 1.109 . . . . 0.0 109.284 -179.976 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 53' ' ' LEU . . . . . . . . . . . . . 17.7 mt -50.85 -61.78 2.01 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.122 . . . . 0.0 109.371 179.932 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 24.6 mm100 -47.07 -66.34 0.42 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 110.309 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -40.52 -51.94 2.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.118 . . . . 0.0 110.309 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . 0.432 ' CD1' ' HB3' ' A' ' 32' ' ' GLN . 7.3 mt -54.57 -59.26 4.94 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.557 1.16 . . . . 0.0 109.263 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 57' ' ' GLN . . . . . 0.415 ' CG ' HD12 ' A' ' 33' ' ' ILE . 63.1 mt-30 -49.14 -62.01 1.77 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.156 . . . . 0.0 110.305 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 58' ' ' HIS . . . . . 0.441 ' CD2' HE21 ' A' ' 62' ' ' GLN . 1.5 t-160 -44.01 -57.31 3.42 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.497 1.123 . . . . 0.0 109.579 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 2.2 m -41.19 -60.32 1.27 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.458 1.099 . . . . 0.0 110.05 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 60' ' ' THR . . . . . 0.551 HG21 ' CD2' ' A' ' 107' ' ' PHE . 53.8 m -59.62 -40.6 88.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 110.415 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 7.6 t30 -46.44 -61.33 1.85 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.463 1.102 . . . . 0.0 109.292 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 62' ' ' GLN . . . . . 0.441 HE21 ' CD2' ' A' ' 58' ' ' HIS . 2.1 mm-40 -56.76 -56.99 14.46 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 110.294 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 63' ' ' LEU . . . . . 0.416 ' C ' ' O ' ' A' ' 62' ' ' GLN . 6.2 mt -39.03 -50.56 1.81 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.448 1.092 . . . . 0.0 109.287 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -56.86 -53.12 61.58 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.119 . . . . 0.0 109.306 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 5.3 mtmt -46.13 -43.92 15.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 109.282 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 29.0 mt-10 -71.48 -50.02 35.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 110.278 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 7.5 m -48.62 -56.05 9.51 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.459 1.099 . . . . 0.0 110.383 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 14.4 t-20 -57.26 -40.25 77.29 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.561 1.163 . . . . 0.0 109.316 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -63.98 -42.26 97.29 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.486 1.116 . . . . 0.0 110.294 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . 0.401 ' O ' ' N ' ' A' ' 74' ' ' LEU . 70.0 mt -68.53 -48.35 64.55 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.477 1.111 . . . . 0.0 109.322 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 61.6 mt -54.0 -21.48 8.28 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.451 1.094 . . . . 0.0 109.245 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . 0.425 ' HG2' ' N ' ' A' ' 73' ' ' GLU . 0.2 OUTLIER -88.72 -36.79 15.97 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.546 1.153 . . . . 0.0 109.338 179.986 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 73' ' ' GLU . . . . . 0.445 ' OE1' ' NH1' ' A' ' 10' ' ' ARG . 5.4 pt-20 -76.98 -24.54 52.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.145 . . . . 0.0 110.296 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 74' ' ' LEU . . . . . 0.49 HD22 ' CZ ' ' A' ' 12' ' ' PHE . 1.2 mt -62.96 -67.72 0.4 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.441 1.088 . . . . 0.0 109.316 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -56.0 -25.73 46.76 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.552 1.157 . . . . 0.0 110.975 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -60.13 -39.51 86.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.442 0.731 . . . . 0.0 110.034 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 48.8 mt -48.08 157.37 0.65 Allowed Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.131 . . . . 0.0 109.271 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 -166.44 0.34 Allowed 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.497 1.788 . . . . 0.0 110.999 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.4 mt -122.92 145.06 44.59 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 109.298 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 167.69 26.49 Favored 'Trans proline' 0 C--N 1.359 1.13 0 O-C-N 124.472 1.775 . . . . 0.0 110.985 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.29 -32.69 72.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 0.0 109.289 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -84.89 146.89 27.05 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.127 . . . . 0.0 109.983 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 83' ' ' THR . . . . . 0.416 ' O ' ' N ' ' A' ' 86' ' ' GLN . 90.7 m -82.47 -44.5 15.93 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 110.425 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -41.38 -34.41 0.52 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.992 -179.955 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 28.8 mm-40 -82.72 -42.6 17.85 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.452 1.095 . . . . 0.0 110.316 179.956 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 86' ' ' GLN . . . . . 0.416 ' N ' ' O ' ' A' ' 83' ' ' THR . 49.6 mt-30 -47.42 -45.98 25.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.148 . . . . 0.0 110.32 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.08 -61.24 1.95 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.486 1.116 . . . . 0.0 110.263 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 99.1 mm-40 -44.74 -28.72 0.66 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.118 . . . . 0.0 110.277 -179.951 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 22.6 mt-30 -70.34 -67.77 0.47 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 0.0 110.31 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 1.8 ptm85 -57.9 -36.92 73.11 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 110.308 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 33.5 mt -55.35 -56.56 18.65 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.531 1.145 . . . . 0.0 109.31 179.943 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 15.0 mm100 -53.11 -59.01 5.09 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 1.128 . . . . 0.0 110.279 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -49.2 -53.57 20.68 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 109.321 -179.958 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 14.5 mm-40 -42.83 -56.47 3.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.13 . . . . 0.0 110.334 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 25.5 mmt180 -60.76 -42.78 98.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.462 1.101 . . . . 0.0 110.304 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 96' ' ' LEU . . . . . 0.46 ' CD1' HD11 ' A' ' 16' ' ' ILE . 1.5 mt -57.89 -49.35 77.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.111 . . . . 0.0 109.308 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -53.02 -40.45 63.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 110.991 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 98' ' ' ASN . . . . . 0.403 ' O ' ' C ' ' A' ' 99' ' ' ASP . 0.3 OUTLIER -78.76 -62.06 1.81 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.48 1.113 . . . . 0.0 109.301 -179.987 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 99' ' ' ASP . . . . . 0.403 ' C ' ' O ' ' A' ' 98' ' ' ASN . 3.4 m-20 -39.62 -52.36 2.22 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.455 1.097 . . . . 0.0 109.302 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 100' ' ' PHE . . . . . 0.421 ' N ' HD13 ' A' ' 23' ' ' ILE . 9.1 t80 -52.27 -53.97 37.19 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 0.0 111.015 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 101' ' ' SER . . . . . 0.537 ' O ' ' N ' ' A' ' 105' ' ' ASN . 0.0 OUTLIER -45.43 -69.67 0.13 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.107 . . . . 0.0 110.011 179.97 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 102' ' ' ALA . . . . . 0.464 ' C ' ' O ' ' A' ' 101' ' ' SER . . . -35.59 -40.72 0.18 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.129 . . . . 0.0 109.318 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -76.38 -51.62 11.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.115 . . . . 0.0 109.285 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . 0.484 HD22 ' CG ' ' A' ' 108' ' ' GLN . 0.2 OUTLIER -58.03 -55.51 34.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.446 1.091 . . . . 0.0 109.289 -179.984 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 105' ' ' ASN . . . . . 0.537 ' N ' ' O ' ' A' ' 101' ' ' SER . 7.7 t30 -46.53 -43.9 17.36 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.541 1.151 . . . . 0.0 109.311 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -51.98 -58.16 7.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.148 . . . . 0.0 109.256 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 107' ' ' PHE . . . . . 0.551 ' CD2' HG21 ' A' ' 60' ' ' THR . 7.7 t80 -54.33 -36.06 63.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.53 1.144 . . . . 0.0 110.959 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 108' ' ' GLN . . . . . 0.484 ' CG ' HD22 ' A' ' 104' ' ' LEU . 2.5 mt-30 -63.68 -53.65 47.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.12 . . . . 0.0 110.278 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -59.86 -21.65 61.24 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.459 1.099 . . . . 0.0 109.292 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 110' ' ' VAL . . . . . 0.472 ' CG2' ' HE2' ' A' ' 34' ' ' LYS . 23.2 t -88.07 -30.8 5.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.132 . . . . 0.0 109.317 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 111' ' ' GLN . . . . . 0.416 ' HG2' ' N ' ' A' ' 112' ' ' ARG . 1.4 pt20 -67.59 -35.91 79.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 0.0 110.278 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 112' ' ' ARG . . . . . 0.416 ' N ' ' HG2' ' A' ' 111' ' ' GLN . 0.2 OUTLIER -78.26 -30.11 48.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.538 1.149 . . . . 0.0 110.266 -179.955 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.19 -30.45 43.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 110.326 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 114' ' ' VAL . . . . . 0.452 ' CG2' ' O ' ' A' ' 110' ' ' VAL . 40.1 t -68.49 -55.29 16.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 109.272 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 7.1 m -48.53 -52.91 20.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.13 . . . . 0.0 109.967 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -52.03 -48.04 64.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.443 1.09 . . . . 0.0 110.263 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.32 -56.55 17.36 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.475 1.11 . . . . 0.0 109.266 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 5.3 mm-40 -62.7 -12.89 26.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 110.32 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 2.2 ttpt -89.4 -48.76 7.12 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.14 . . . . 0.0 109.303 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 3.7 mt-10 -60.14 -37.08 79.01 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.441 1.088 . . . . 0.0 110.316 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 7.1 t -52.15 -62.3 1.72 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.472 1.107 . . . . 0.0 109.999 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 122' ' ' ILE . . . . . . . . . . . . . 2.1 mp -68.96 -57.69 7.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.528 1.142 . . . . 0.0 109.292 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . 55.8 177.7 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.461 1.101 . . . . 0.0 109.277 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -45.22 -59.38 2.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.113 . . . . 0.0 110.289 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -40.46 104.3 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 110.028 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . 124.27 162.49 11.43 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.494 1.122 . . . . 0.0 111.039 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 113.23 3.74 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.534 1.807 . . . . 0.0 111.018 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 17.0 p -175.91 -60.87 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.547 1.154 . . . . 0.0 110.007 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 43.0 m -118.04 -46.8 2.61 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.52 1.138 . . . . 0.0 109.976 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.966 0 O-C-N 124.486 1.116 . . . . 0.0 111.006 179.992 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.988 0 N-CA-C 111.025 -0.83 . . . . 0.0 111.025 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 58.2 p -106.92 160.81 15.24 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 0.77 . . . . 0.0 109.985 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 24.1 t -96.93 109.22 22.0 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.524 1.14 . . . . 0.0 110.015 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 166.89 -164.56 37.91 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.516 1.135 . . . . 0.0 111.031 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 3.2 t -177.62 135.79 0.18 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 0.76 . . . . 0.0 110.012 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 73.1 p -172.96 139.07 0.81 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 110.003 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -87.13 127.28 8.36 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.497 1.123 . . . . 0.0 111.017 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -164.43 -174.42 3.47 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 0.748 . . . . 0.0 110.286 -179.937 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 3.2 mm? -57.92 -176.65 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.463 1.102 . . . . 0.0 109.286 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.424 ' CD ' ' OE1' ' A' ' 73' ' ' GLU . 6.3 mtm-85 -78.3 66.2 3.82 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 0.0 110.284 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . 0.444 ' O ' ' N ' ' A' ' 14' ' ' SER . 22.3 m-20 -83.59 151.42 25.36 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 0.0 109.289 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' PHE . . . . . 0.696 ' CE2' ' CD2' ' A' ' 74' ' ' LEU . 33.2 t80 -41.18 -56.8 2.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 110.973 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -59.34 -31.5 69.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.15 . . . . 0.0 109.962 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' SER . . . . . 0.444 ' N ' ' O ' ' A' ' 11' ' ' ASP . 43.7 m -73.99 -40.29 63.07 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.045 179.949 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 50.5 mt -73.33 -40.2 56.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.534 1.146 . . . . 0.0 109.308 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' ILE . . . . . 0.553 HD12 ' CE1' ' A' ' 12' ' ' PHE . 0.6 OUTLIER -61.2 -65.03 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 109.309 179.995 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' GLN . . . . . 0.405 ' C ' ' O ' ' A' ' 16' ' ' ILE . 0.0 OUTLIER -38.66 -52.42 1.66 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 0.0 110.304 179.999 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' THR . . . . . 0.468 ' CG2' HD13 ' A' ' 70' ' ' LEU . 19.6 m -55.39 -42.26 73.77 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.529 1.143 . . . . 0.0 110.406 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . 0.468 ' N ' ' O ' ' A' ' 16' ' ' ILE . 21.3 m -62.52 -60.07 4.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 108.242 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 9.5 t -43.58 -59.72 2.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 109.982 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -49.65 -57.09 9.95 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.491 1.119 . . . . 0.0 111.033 -179.954 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 85.9 m-20 -43.39 -58.58 2.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 0.752 . . . . 0.0 109.275 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 53.4 mt -42.8 -61.2 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.466 1.104 . . . . 0.0 109.32 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 75.9 mt-30 -41.59 -59.0 1.75 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 0.0 110.289 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' ARG . . . . . 0.429 ' HB3' ' CD1' ' A' ' 63' ' ' LEU . 3.5 mpt_? -53.18 -54.2 39.36 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 0.0 110.276 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 90.8 mt -44.8 -58.17 0.65 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.532 1.145 . . . . 0.0 109.359 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 89.4 p -62.24 -42.15 99.06 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.476 1.11 . . . . 0.0 109.997 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' GLN . . . . . 0.448 ' O ' ' N ' ' A' ' 31' ' ' ALA . 3.7 mm100 -55.91 -66.94 0.34 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 110.325 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -47.5 -39.9 17.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.541 1.15 . . . . 0.0 109.28 -179.959 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 1.3 m -62.77 -32.5 73.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 110.373 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -68.98 -40.24 78.92 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 0.0 109.321 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' GLN . . . . . 0.441 ' O ' ' N ' ' A' ' 35' ' ' ASN . 0.8 OUTLIER -63.62 -50.83 67.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.125 . . . . 0.0 110.353 179.964 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.46 HG22 ' CE ' ' A' ' 37' ' ' MET . 6.5 mt -48.73 -33.29 4.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.543 1.152 . . . . 0.0 109.307 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . 0.437 ' HE2' ' CG2' ' A' ' 110' ' ' VAL . 2.3 mtmt -78.69 -32.31 46.96 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 109.284 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . 0.441 ' N ' ' O ' ' A' ' 32' ' ' GLN . 22.1 t-20 -75.06 -43.7 51.83 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.492 1.12 . . . . 0.0 109.328 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.413 ' HG ' ' NE2' ' A' ' 32' ' ' GLN . 10.4 mt -72.97 -23.28 60.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.11 . . . . 0.0 109.286 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 37' ' ' MET . . . . . 0.46 ' CE ' HG22 ' A' ' 33' ' ' ILE . 3.4 ttm -54.29 -57.61 10.58 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.515 1.134 . . . . 0.0 110.99 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 38' ' ' SER . . . . . 0.433 ' O ' ' N ' ' A' ' 41' ' ' GLY . 0.3 OUTLIER -39.36 -54.0 1.92 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.412 1.07 . . . . 0.0 109.971 -179.987 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . 0.417 ' C ' ' N ' ' A' ' 41' ' ' GLY . 21.9 mt-30 -41.8 -65.34 0.46 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.515 1.134 . . . . 0.0 110.313 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . 0.42 HD12 ' CD1' ' A' ' 53' ' ' LEU . 1.7 mp -40.0 -32.58 0.17 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.466 1.104 . . . . 0.0 109.282 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . 0.433 ' N ' ' O ' ' A' ' 38' ' ' SER . . . -49.61 -69.62 1.0 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.468 1.105 . . . . 0.0 111.036 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -47.46 155.3 0.36 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 0.756 . . . . 0.0 110.382 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.01 153.49 11.22 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.556 1.16 . . . . 0.0 109.296 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 62.66 145.73 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.484 1.115 . . . . 0.0 110.248 179.963 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -128.2 179.43 5.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 109.267 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -139.3 140.59 37.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.525 1.14 . . . . 0.0 110.065 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -61.29 -35.34 77.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 0.0 110.01 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 7.3 mmtt -48.46 -38.06 18.92 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.1 . . . . 0.0 109.284 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.538 ' CD2' ' N ' ' A' ' 49' ' ' LEU . 0.1 OUTLIER -80.37 -64.0 1.28 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 109.268 -179.992 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 1.6 mt-30 -37.34 -37.27 0.18 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.523 1.139 . . . . 0.0 110.267 -179.947 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 -75.36 -49.33 19.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 110.362 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 52' ' ' ASN . . . . . 0.444 ' N ' ' O ' ' A' ' 49' ' ' LEU . 1.2 m-80 -58.33 -43.29 88.19 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.541 1.15 . . . . 0.0 109.365 179.945 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 53' ' ' LEU . . . . . 0.42 ' CD1' HD12 ' A' ' 40' ' ' LEU . 18.1 mt -53.89 -57.94 9.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 109.315 179.954 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 54' ' ' GLN . . . . . 0.431 ' O ' ' N ' ' A' ' 57' ' ' GLN . 7.3 mm-40 -57.23 -64.64 0.82 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 110.351 179.95 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -42.94 -45.03 4.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 110.297 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 4.8 mt -59.77 -42.55 93.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 109.329 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 57' ' ' GLN . . . . . 0.431 ' N ' ' O ' ' A' ' 54' ' ' GLN . 63.6 mt-30 -67.66 -57.23 6.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.442 1.088 . . . . 0.0 110.283 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 58' ' ' HIS . . . . . 0.56 ' CE1' ' OE1' ' A' ' 62' ' ' GLN . 31.6 t60 -46.46 -61.29 1.87 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 109.571 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -42.23 -50.86 4.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 110.019 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 60' ' ' THR . . . . . . . . . . . . . 80.4 m -66.14 -39.11 89.61 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.441 1.088 . . . . 0.0 110.443 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 2.0 t30 -48.39 -52.9 19.72 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 109.3 179.957 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 62' ' ' GLN . . . . . 0.56 ' OE1' ' CE1' ' A' ' 58' ' ' HIS . 6.3 mt-30 -66.3 -58.78 4.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 0.0 110.293 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 63' ' ' LEU . . . . . 0.434 ' C ' ' O ' ' A' ' 62' ' ' GLN . 24.5 mt -38.23 -47.28 1.16 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.255 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -60.88 -67.56 0.39 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 109.29 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -43.54 -41.16 4.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 109.295 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 51.8 mt-10 -58.25 -47.79 82.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.539 1.149 . . . . 0.0 110.306 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 67' ' ' THR . . . . . 0.418 HG21 ' CD1' ' A' ' 100' ' ' PHE . 1.4 m -49.86 -55.3 14.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 110.378 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 24.1 t30 -45.98 -51.6 13.17 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.455 1.097 . . . . 0.0 109.28 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 69' ' ' GLU . . . . . 0.408 ' O ' ' HB2' ' A' ' 72' ' ' LYS . 1.3 mt-10 -59.06 -49.58 77.34 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 110.269 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . 0.468 HD13 ' CG2' ' A' ' 18' ' ' THR . 60.7 mt -57.48 -50.32 73.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.551 1.157 . . . . 0.0 109.285 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 71' ' ' LEU . . . . . 0.443 HD11 ' CE ' ' A' ' 97' ' ' MET . 29.5 mt -51.36 -38.7 54.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.508 1.13 . . . . 0.0 109.301 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . 0.408 ' HB2' ' O ' ' A' ' 69' ' ' GLU . 1.0 OUTLIER -61.16 -45.87 92.84 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 1.098 . . . . 0.0 109.306 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 73' ' ' GLU . . . . . 0.424 ' OE1' ' CD ' ' A' ' 10' ' ' ARG . 11.0 mt-10 -60.25 -51.42 69.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 110.292 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 74' ' ' LEU . . . . . 0.696 ' CD2' ' CE2' ' A' ' 12' ' ' PHE . 2.4 mt -41.56 -63.01 0.77 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.114 . . . . 0.0 109.275 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -61.15 -28.44 69.04 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.511 1.132 . . . . 0.0 110.973 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -64.28 -42.42 96.44 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 0.756 . . . . 0.0 110.03 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . 0.461 ' CD1' ' HA ' ' A' ' 12' ' ' PHE . 61.1 mt -47.88 152.89 1.24 Allowed Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.103 . . . . 0.0 109.318 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 78' ' ' PRO . . . . . 0.461 ' C ' ' CD2' ' A' ' 79' ' ' LEU . 18.2 Cg_endo -75.02 170.14 21.08 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.512 1.796 . . . . 0.0 110.992 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 79' ' ' LEU . . . . . 0.613 ' CD2' ' N ' ' A' ' 79' ' ' LEU . 0.2 OUTLIER -105.26 148.01 35.53 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 -179.997 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 167.05 27.89 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.455 1.766 . . . . 0.0 111.01 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -71.11 -32.01 68.49 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.562 1.163 . . . . 0.0 109.31 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -84.58 146.07 27.72 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 1.14 . . . . 0.0 110.032 179.972 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 83' ' ' THR . . . . . 0.415 ' O ' ' N ' ' A' ' 86' ' ' GLN . 22.3 m -81.67 -44.64 16.86 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 110.377 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 3.2 t -42.58 -33.68 0.74 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.503 1.127 . . . . 0.0 109.995 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 7.2 mm-40 -83.76 -40.46 18.77 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.48 1.112 . . . . 0.0 110.279 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 86' ' ' GLN . . . . . 0.415 ' N ' ' O ' ' A' ' 83' ' ' THR . 55.1 mt-30 -48.03 -57.65 5.5 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.113 . . . . 0.0 110.278 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 2.0 mtt180 -56.45 -55.65 30.98 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.14 . . . . 0.0 110.319 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 37.8 mm-40 -48.3 -34.58 10.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 110.33 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 6.0 mt-30 -67.72 -68.55 0.38 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 0.0 110.301 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 7.2 ptm180 -52.44 -38.14 58.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.55 1.156 . . . . 0.0 110.321 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 39.7 mt -59.65 -49.74 76.58 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.432 1.083 . . . . 0.0 109.313 179.956 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -54.54 -40.83 69.06 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.469 1.106 . . . . 0.0 110.255 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 93' ' ' LYS . . . . . 0.415 ' HG3' ' CD1' ' A' ' 74' ' ' LEU . 0.0 OUTLIER -70.09 -52.23 25.49 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 109.284 -179.973 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 49.8 mm-40 -43.19 -45.14 5.5 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.516 1.135 . . . . 0.0 110.3 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -69.38 -38.94 78.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.553 1.158 . . . . 0.0 110.261 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 96' ' ' LEU . . . . . 0.461 HD12 ' CD1' ' A' ' 74' ' ' LEU . 37.7 mt -57.15 -40.09 76.52 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 0.0 109.3 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 97' ' ' MET . . . . . 0.443 ' CE ' HD11 ' A' ' 71' ' ' LEU . 0.2 OUTLIER -65.24 -54.6 26.94 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.462 1.101 . . . . 0.0 111.006 179.991 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -57.85 -55.29 36.76 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 0.0 109.327 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 33.1 m-20 -50.99 -49.33 60.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 109.289 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 100' ' ' PHE . . . . . 0.418 ' CD1' HG21 ' A' ' 67' ' ' THR . 25.8 t80 -60.5 -44.26 96.16 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 110.999 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 101' ' ' SER . . . . . 0.437 ' O ' ' N ' ' A' ' 104' ' ' LEU . 0.1 OUTLIER -57.42 -57.45 12.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.527 1.142 . . . . 0.0 110.014 -179.99 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -48.53 -38.24 19.82 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.456 1.098 . . . . 0.0 109.246 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -75.49 -30.01 59.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 109.289 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . 0.437 ' N ' ' O ' ' A' ' 101' ' ' SER . 11.1 tp -69.58 -61.89 1.6 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.508 1.13 . . . . 0.0 109.263 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 29.6 t-20 -43.31 -41.98 4.28 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.53 1.144 . . . . 0.0 109.287 -179.949 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -53.16 -58.45 7.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.115 . . . . 0.0 109.272 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 107' ' ' PHE . . . . . . . . . . . . . 6.4 t80 -52.41 -43.77 65.01 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 111.034 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 108' ' ' GLN . . . . . 0.432 ' O ' ' N ' ' A' ' 111' ' ' GLN . 23.5 mt-30 -57.95 -65.11 0.69 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.544 1.153 . . . . 0.0 110.309 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -47.29 -25.05 0.87 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.467 1.104 . . . . 0.0 109.296 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 110' ' ' VAL . . . . . 0.489 ' O ' ' CG2' ' A' ' 114' ' ' VAL . 26.6 t -83.68 -40.44 15.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 109.3 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 111' ' ' GLN . . . . . 0.432 ' N ' ' O ' ' A' ' 108' ' ' GLN . 3.3 pt20 -57.21 -37.25 71.95 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.46 1.1 . . . . 0.0 110.292 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.9 -63.73 1.0 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.443 1.09 . . . . 0.0 110.281 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -44.43 -41.8 6.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 0.0 110.257 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 114' ' ' VAL . . . . . 0.489 ' CG2' ' O ' ' A' ' 110' ' ' VAL . 96.7 t -53.23 -57.16 5.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 0.0 109.282 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 12.1 m -49.94 -52.64 31.82 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.112 . . . . 0.0 110.003 -179.953 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -47.99 -39.34 19.28 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.534 1.147 . . . . 0.0 110.309 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.44 -43.94 76.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.339 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 2.4 mm-40 -68.3 -27.97 66.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.454 1.096 . . . . 0.0 110.281 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 13.0 mtpt -73.47 -37.57 65.74 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.504 1.127 . . . . 0.0 109.288 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -61.34 -50.87 71.19 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.128 . . . . 0.0 110.307 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -48.9 -65.95 0.48 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.484 1.115 . . . . 0.0 109.952 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 122' ' ' ILE . . . . . . . . . . . . . 2.0 mt -55.63 -67.54 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.521 1.138 . . . . 0.0 109.304 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . 64.85 142.7 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.116 . . . . 0.0 109.287 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 1.9 ttt85 -164.36 84.76 0.43 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.5 1.125 . . . . 0.0 110.294 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 64.23 104.84 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.475 1.109 . . . . 0.0 109.961 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . 141.74 -93.03 0.18 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.486 1.116 . . . . 0.0 111.006 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 172.7 15.85 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.464 1.771 . . . . 0.0 110.969 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -177.84 99.4 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.532 1.145 . . . . 0.0 110.038 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 9.7 p -68.96 -58.0 4.72 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.132 . . . . 0.0 110.003 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.002 0 O-C-N 124.524 1.14 . . . . 0.0 111.021 -179.978 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.026 0 N-CA-C 110.952 -0.859 . . . . 0.0 110.952 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -68.41 136.66 53.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 0.775 . . . . 0.0 110.016 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -101.77 118.22 36.49 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 109.99 -179.958 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 131.02 173.95 13.52 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.486 1.116 . . . . 0.0 111.012 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 12.5 t -174.84 -59.37 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.548 0.793 . . . . 0.0 109.986 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 15.2 p -147.78 168.38 22.3 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 0.0 110.004 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -123.53 112.73 1.93 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.526 1.142 . . . . 0.0 111.029 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 1.2 mm100 -178.82 169.62 1.61 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.49 0.759 . . . . 0.0 110.274 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -49.29 127.7 15.43 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.483 1.114 . . . . 0.0 109.303 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 7.9 mtt180 44.45 85.48 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.547 1.155 . . . . 0.0 110.303 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 8.5 m-20 -132.81 149.82 52.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.106 . . . . 0.0 109.251 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' PHE . . . . . 0.527 ' CE1' ' CD1' ' A' ' 16' ' ' ILE . 30.0 t80 -36.42 -55.33 0.83 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 110.98 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 8.6 t -59.29 -66.45 0.51 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.107 . . . . 0.0 110.015 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 3.9 m -42.45 -47.58 5.06 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.546 1.153 . . . . 0.0 109.991 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . 0.439 ' O ' ' C ' ' A' ' 16' ' ' ILE . 22.7 mt -65.74 -64.9 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 109.319 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' ILE . . . . . 0.527 ' CD1' ' CE1' ' A' ' 12' ' ' PHE . 0.5 OUTLIER -37.09 -64.19 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.14 . . . . 0.0 109.274 -179.977 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' GLN . . . . . 0.406 ' C ' ' O ' ' A' ' 16' ' ' ILE . 4.2 mt-30 -38.24 -48.42 1.28 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 0.0 110.319 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 99.6 m -66.65 -43.76 83.75 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.462 1.102 . . . . 0.0 110.38 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . 0.428 ' N ' ' O ' ' A' ' 16' ' ' ILE . 32.7 m -54.71 -61.72 2.13 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.505 1.128 . . . . 0.0 108.346 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 8.5 p -44.92 -49.7 10.89 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.475 1.109 . . . . 0.0 109.996 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . 0.4 ' O ' ' C ' ' A' ' 22' ' ' ASN . . . -57.79 -60.66 8.57 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.512 1.133 . . . . 0.0 111.018 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . 0.4 ' C ' ' O ' ' A' ' 21' ' ' GLY . 35.8 m-20 -40.16 -57.58 1.66 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 0.769 . . . . 0.0 109.313 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 67.1 mt -43.66 -64.27 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.477 1.11 . . . . 0.0 109.307 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 1.6 mm100 -39.26 -61.25 0.8 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.125 . . . . 0.0 110.28 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' ARG . . . . . 0.426 ' O ' ' N ' ' A' ' 28' ' ' GLN . 1.8 mpt_? -49.4 -57.25 7.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 110.289 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 95.5 mt -42.46 -50.21 1.01 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.513 1.133 . . . . 0.0 109.295 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 3.8 t -68.3 -35.81 78.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 0.0 109.976 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' GLN . . . . . 0.426 ' N ' ' O ' ' A' ' 25' ' ' ARG . 10.1 mt-30 -60.23 -65.92 0.6 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.12 . . . . 0.0 110.303 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -48.28 -40.58 25.36 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.128 . . . . 0.0 109.281 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' THR . . . . . 0.445 ' CG2' HG22 ' A' ' 110' ' ' VAL . 2.3 m -61.23 -27.84 68.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.453 1.095 . . . . 0.0 110.404 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . 0.422 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -79.82 -37.89 34.15 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.474 1.108 . . . . 0.0 109.329 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' GLN . . . . . 0.41 ' O ' ' N ' ' A' ' 36' ' ' LEU . 0.2 OUTLIER -59.88 -37.14 78.49 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.514 1.134 . . . . 0.0 110.356 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.474 HG21 ' CE ' ' A' ' 37' ' ' MET . 1.6 mt -66.86 -47.18 83.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.121 . . . . 0.0 109.292 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 21.4 mttm -67.13 -31.96 72.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.284 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 3.2 m120 -77.54 -38.63 48.26 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 109.26 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.424 ' HB2' ' CD2' ' A' ' 53' ' ' LEU . 82.0 mt -80.93 -13.71 58.65 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.149 . . . . 0.0 109.303 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 37' ' ' MET . . . . . 0.474 ' CE ' HG21 ' A' ' 33' ' ' ILE . 3.1 ttm -62.72 -61.83 2.15 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.457 1.098 . . . . 0.0 110.963 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -52.64 -32.47 42.16 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.449 1.093 . . . . 0.0 109.974 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . 0.411 ' NE2' HD23 ' A' ' 36' ' ' LEU . 24.9 mt-30 -61.13 -62.03 2.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 110.304 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . 0.474 ' CD2' HD12 ' A' ' 53' ' ' LEU . 1.9 pp -62.86 -15.52 54.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 109.314 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -89.08 35.78 3.61 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.531 1.144 . . . . 0.0 110.986 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 1.9 m -135.74 70.57 1.43 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.502 0.766 . . . . 0.0 110.387 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER 65.76 129.3 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.282 179.958 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 61.4 mt-30 -39.23 114.53 0.41 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.511 1.132 . . . . 0.0 110.312 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 45' ' ' ASP . . . . . 0.4 ' O ' ' CB ' ' A' ' 46' ' ' SER . 0.4 OUTLIER 165.07 161.91 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 109.277 179.994 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 46' ' ' SER . . . . . 0.4 ' CB ' ' O ' ' A' ' 45' ' ' ASP . 0.7 OUTLIER 78.77 84.16 0.06 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.122 . . . . 0.0 109.985 179.978 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -88.08 -16.87 32.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.447 1.092 . . . . 0.0 110.004 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.2 -19.77 64.81 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.505 1.128 . . . . 0.0 109.293 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.48 ' CD2' ' N ' ' A' ' 49' ' ' LEU . 0.1 OUTLIER -88.33 -61.38 1.73 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.126 . . . . 0.0 109.297 179.99 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 50' ' ' GLN . . . . . 0.411 ' C ' ' O ' ' A' ' 49' ' ' LEU . 4.4 mt-30 -36.59 -36.12 0.1 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.512 1.133 . . . . 0.0 110.322 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 3.5 mt-10 -81.57 -46.97 13.68 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 0.0 110.309 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 52' ' ' ASN . . . . . 0.458 ' N ' ' O ' ' A' ' 49' ' ' LEU . 1.4 t-20 -54.72 -39.4 68.18 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 0.0 109.301 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 53' ' ' LEU . . . . . 0.474 HD12 ' CD2' ' A' ' 40' ' ' LEU . 9.5 mt -55.59 -67.49 0.28 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.447 1.092 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 16.6 mt-30 -43.96 -61.44 1.45 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.545 1.153 . . . . 0.0 110.313 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -45.27 -50.53 11.76 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 110.294 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 4.2 mt -60.14 -43.17 95.9 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 109.267 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 57' ' ' GLN . . . . . 0.426 ' CG ' HD11 ' A' ' 33' ' ' ILE . 77.4 mt-30 -58.48 -67.11 0.39 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 0.0 110.261 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 58' ' ' HIS . . . . . 0.414 ' NE2' ' NE2' ' A' ' 62' ' ' GLN . 21.8 t60 -43.02 -53.51 4.77 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 109.629 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -42.89 -53.44 4.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 110.012 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 60' ' ' THR . . . . . . . . . . . . . 81.9 m -63.87 -39.14 93.49 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.508 1.13 . . . . 0.0 110.437 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 7.0 t-20 -47.96 -59.09 3.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.138 . . . . 0.0 109.269 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 62' ' ' GLN . . . . . 0.43 ' O ' ' C ' ' A' ' 63' ' ' LEU . 3.8 mm-40 -61.58 -55.04 35.13 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.478 1.111 . . . . 0.0 110.279 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 63' ' ' LEU . . . . . 0.43 ' C ' ' O ' ' A' ' 62' ' ' GLN . 5.6 mt -38.46 -43.8 0.87 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.472 1.107 . . . . 0.0 109.288 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -68.69 -51.69 38.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 109.272 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . 0.405 ' N ' ' O ' ' A' ' 62' ' ' GLN . 24.7 mttt -46.22 -29.75 1.72 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 0.0 109.34 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 4.0 mm-40 -81.57 -53.42 6.27 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 110.303 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 67' ' ' THR . . . . . 0.547 HG21 ' CD1' ' A' ' 100' ' ' PHE . 1.5 m -43.93 -47.2 8.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.466 1.104 . . . . 0.0 110.408 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 14.4 t-20 -61.65 -48.55 80.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 0.0 109.269 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -58.73 -40.85 84.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 110.29 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . 0.491 ' CD2' ' OE2' ' A' ' 73' ' ' GLU . 86.2 mt -69.51 -49.66 52.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 0.0 109.293 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 64.6 mt -52.06 -21.78 3.5 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.467 1.104 . . . . 0.0 109.3 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 17.7 mtpp -85.59 -46.62 10.63 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 0.0 109.244 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 73' ' ' GLU . . . . . 0.491 ' OE2' ' CD2' ' A' ' 70' ' ' LEU . 6.1 pt-20 -66.83 -24.89 66.21 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.528 1.142 . . . . 0.0 110.245 -179.941 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 74' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -63.18 -70.02 0.23 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.44 1.088 . . . . 0.0 109.28 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -50.48 -31.14 20.86 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.509 1.13 . . . . 0.0 111.034 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -56.69 -43.31 80.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 0.76 . . . . 0.0 109.979 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 60.7 mt -44.31 157.07 0.31 Allowed Pre-proline 0 C--N 1.324 -0.52 0 O-C-N 124.566 1.166 . . . . 0.0 109.262 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -172.63 1.31 Allowed 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.483 1.781 . . . . 0.0 111.043 179.951 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.2 mt -121.18 147.92 48.03 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.511 1.132 . . . . 0.0 109.32 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 80' ' ' PRO . . . . . 0.403 ' HG2' ' CB ' ' A' ' 85' ' ' GLU . 18.3 Cg_endo -75.04 143.39 28.88 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.501 1.79 . . . . 0.0 110.998 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -51.03 -26.07 5.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.561 1.163 . . . . 0.0 109.333 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -86.78 133.82 33.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 0.0 110.023 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 15.6 m -73.5 -33.36 64.76 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.117 . . . . 0.0 110.419 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -55.57 -41.64 73.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.132 . . . . 0.0 110.017 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 85' ' ' GLU . . . . . 0.403 ' CB ' ' HG2' ' A' ' 80' ' ' PRO . 25.7 mt-10 -72.2 -27.62 62.67 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.442 1.089 . . . . 0.0 110.262 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 69.1 mt-30 -66.71 -61.45 1.96 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 110.263 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 7.7 ptt180 -58.3 -19.81 37.76 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.125 . . . . 0.0 110.322 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -88.91 -34.39 16.95 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.13 . . . . 0.0 110.278 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -67.63 -39.94 84.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.461 1.1 . . . . 0.0 110.235 -179.924 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 90' ' ' ARG . . . . . 0.44 ' CG ' ' N ' ' A' ' 91' ' ' LEU . 5.1 ptm85 -67.29 -44.2 79.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 110.304 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . 0.44 ' N ' ' CG ' ' A' ' 90' ' ' ARG . 29.7 mt -47.01 -68.28 0.21 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 0.0 109.317 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 13.7 mm100 -40.34 -56.69 1.93 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.107 . . . . 0.0 110.373 179.95 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -54.18 -56.63 16.35 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.345 179.928 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 8.8 mm-40 -47.14 -52.28 15.91 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.449 1.093 . . . . 0.0 110.294 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.67 -38.45 87.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 110.282 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 96' ' ' LEU . . . . . 0.475 ' CD1' HD13 ' A' ' 16' ' ' ILE . 1.7 mt -67.97 -35.64 78.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 109.303 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 1.9 mtp -69.2 -29.67 67.69 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.486 1.116 . . . . 0.0 111.013 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -87.5 -43.97 11.65 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.0 109.303 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 16.8 m-20 -59.32 -48.24 82.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 0.0 109.285 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 100' ' ' PHE . . . . . 0.547 ' CD1' HG21 ' A' ' 67' ' ' THR . 20.8 t80 -57.57 -36.19 71.37 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.461 1.101 . . . . 0.0 110.986 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 101' ' ' SER . . . . . 0.412 ' O ' ' N ' ' A' ' 104' ' ' LEU . 0.1 OUTLIER -64.36 -57.64 8.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.109 . . . . 0.0 110.008 179.987 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -46.16 -40.15 10.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 109.307 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -73.41 -37.18 66.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 0.0 109.334 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . 0.412 ' N ' ' O ' ' A' ' 101' ' ' SER . 8.7 tp -65.09 -60.44 3.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 0.0 109.274 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 17.0 t-20 -44.57 -38.94 4.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.125 . . . . 0.0 109.307 -179.95 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 1.6 t-20 -56.34 -55.91 27.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.538 1.149 . . . . 0.0 109.319 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 107' ' ' PHE . . . . . . . . . . . . . 6.4 t80 -53.93 -47.63 71.04 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.511 1.132 . . . . 0.0 110.985 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 15.1 mt-30 -56.49 -59.73 4.55 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.542 1.151 . . . . 0.0 110.261 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -53.19 -20.67 4.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.137 . . . . 0.0 109.287 -179.926 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 110' ' ' VAL . . . . . 0.445 HG22 ' CG2' ' A' ' 30' ' ' THR . 31.9 t -89.32 -30.18 5.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.127 . . . . 0.0 109.281 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 2.4 pt20 -71.79 -34.96 69.83 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.527 1.142 . . . . 0.0 110.319 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.25 -33.97 55.92 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.12 . . . . 0.0 110.295 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.41 -31.34 63.8 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.543 1.152 . . . . 0.0 110.309 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 114' ' ' VAL . . . . . . . . . . . . . 23.6 t -69.33 -40.17 79.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 109.288 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -63.03 -47.55 82.56 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.496 1.123 . . . . 0.0 109.993 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 4.9 mt-10 -61.05 -27.79 68.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 0.0 110.277 -179.948 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 1.8 tppt? -75.54 -37.47 60.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.547 1.155 . . . . 0.0 109.29 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 8.1 mm-40 -82.55 -13.51 56.47 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 110.329 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -87.65 -28.59 21.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 109.322 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -72.71 -49.15 33.15 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.481 1.113 . . . . 0.0 110.315 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 30.7 t -50.15 -64.06 0.93 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.546 1.154 . . . . 0.0 110.034 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 122' ' ' ILE . . . . . . . . . . . . . 2.2 mt -56.6 -67.69 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.118 . . . . 0.0 109.281 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . 62.36 165.53 0.11 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.151 . . . . 0.0 109.268 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -73.2 121.54 20.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.127 . . . . 0.0 110.271 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -141.13 -55.58 0.49 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.462 1.101 . . . . 0.0 110.005 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . 161.9 173.24 30.32 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.509 1.131 . . . . 0.0 111.011 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 113.47 3.8 Favored 'Trans proline' 0 C--N 1.361 1.193 0 O-C-N 124.509 1.794 . . . . 0.0 110.977 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -106.69 160.37 15.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.55 1.157 . . . . 0.0 110.024 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 1.4 m -161.6 156.55 23.39 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.477 1.111 . . . . 0.0 110.038 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.002 0 O-C-N 124.566 1.166 . . . . 0.0 110.996 -179.967 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.023 0 N-CA-C 111.005 -0.838 . . . . 0.0 111.005 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -142.34 96.3 2.93 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.464 0.743 . . . . 0.0 110.005 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.5 m 63.22 169.38 0.15 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 0.0 110.024 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -107.22 -155.44 19.91 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.519 1.137 . . . . 0.0 111.01 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 92.6 p -149.63 157.44 43.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 0.776 . . . . 0.0 109.959 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -106.66 -55.03 2.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.989 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -75.64 -136.83 0.59 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.558 1.161 . . . . 0.0 110.996 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 8.0 pt20 -145.25 54.12 1.2 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 0.763 . . . . 0.0 110.294 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 4.1 mm? -88.27 158.95 18.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 109.298 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.462 ' CD ' ' OE1' ' A' ' 73' ' ' GLU . 1.6 mtm105 -80.48 54.98 2.17 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 110.306 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . 0.432 ' O ' ' N ' ' A' ' 14' ' ' SER . 4.0 m-20 -81.22 154.85 26.43 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.123 . . . . 0.0 109.305 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' PHE . . . . . 0.716 ' CE1' ' CD2' ' A' ' 74' ' ' LEU . 33.0 t80 -41.27 -53.8 3.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.45 1.094 . . . . 0.0 111.001 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -61.34 -35.05 76.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 110.068 179.952 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' SER . . . . . 0.432 ' N ' ' O ' ' A' ' 11' ' ' ASP . 48.6 m -70.4 -37.86 74.56 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.13 . . . . 0.0 110.0 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 41.5 mt -77.65 -40.59 28.08 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.518 1.136 . . . . 0.0 109.269 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' ILE . . . . . 0.558 ' CD1' ' CE2' ' A' ' 12' ' ' PHE . 0.7 OUTLIER -64.32 -68.63 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.142 . . . . 0.0 109.33 -179.985 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' GLN . . . . . 0.404 ' C ' ' O ' ' A' ' 16' ' ' ILE . 4.8 mt-30 -38.2 -53.58 1.44 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.122 . . . . 0.0 110.318 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' THR . . . . . 0.465 ' CG2' HD13 ' A' ' 70' ' ' LEU . 53.9 m -55.77 -43.63 76.94 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.548 1.155 . . . . 0.0 110.439 179.949 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . 0.442 ' N ' ' O ' ' A' ' 16' ' ' ILE . 21.4 m -58.84 -61.79 2.36 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 108.291 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 4.9 t -40.95 -60.65 1.14 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.113 . . . . 0.0 110.015 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . 0.403 ' O ' ' C ' ' A' ' 22' ' ' ASN . . . -49.33 -65.04 2.97 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.506 1.128 . . . . 0.0 110.992 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . 0.403 ' C ' ' O ' ' A' ' 21' ' ' GLY . 87.4 m-20 -40.13 -58.9 1.36 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.493 0.761 . . . . 0.0 109.311 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 74.2 mt -39.75 -64.68 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.307 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 3.8 mt-30 -38.3 -62.17 0.61 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.531 1.144 . . . . 0.0 110.273 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -47.84 -55.48 9.65 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.477 1.111 . . . . 0.0 110.287 -179.956 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 45.6 mt -43.37 -51.02 1.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 109.311 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -67.77 -35.52 78.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 110.003 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' GLN . . . . . 0.468 ' O ' ' N ' ' A' ' 31' ' ' ALA . 6.7 mt-30 -60.22 -65.79 0.63 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.547 1.154 . . . . 0.0 110.308 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.451 ' CB ' ' OG1' ' A' ' 60' ' ' THR . . . -47.54 -41.59 21.57 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 109.318 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' THR . . . . . 0.406 ' CG2' ' HB3' ' A' ' 106' ' ' ASN . 2.3 m -60.01 -29.23 68.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 110.411 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . 0.468 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -78.58 -38.44 40.15 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 109.308 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -61.82 -37.36 84.16 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.112 . . . . 0.0 110.264 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.472 HG21 ' CE ' ' A' ' 37' ' ' MET . 2.7 mt -67.9 -44.95 84.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.486 1.116 . . . . 0.0 109.284 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . 0.431 ' CD ' HG21 ' A' ' 110' ' ' VAL . 10.9 mttt -69.27 -28.31 66.19 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.466 1.104 . . . . 0.0 109.306 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 50.0 t-20 -81.35 -40.9 22.83 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 109.302 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.434 ' CD1' ' CD1' ' A' ' 56' ' ' LEU . 39.6 mt -77.73 -13.2 59.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 0.0 109.292 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 37' ' ' MET . . . . . 0.472 ' CE ' HG21 ' A' ' 33' ' ' ILE . 3.3 ttm -63.05 -69.35 0.27 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.439 1.087 . . . . 0.0 110.966 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -50.35 -36.77 33.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.457 1.098 . . . . 0.0 109.97 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 66.4 mt-30 -50.13 -47.19 54.19 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.524 1.14 . . . . 0.0 110.317 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . 0.44 HD12 ' CD1' ' A' ' 53' ' ' LEU . 2.4 mt -58.13 -22.3 50.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.0 109.282 -179.952 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -90.48 72.16 1.99 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.449 1.093 . . . . 0.0 110.989 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 12.3 p -150.39 -173.05 4.34 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.496 0.763 . . . . 0.0 110.398 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.32 123.86 21.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.302 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 79.29 -178.91 0.1 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.468 1.105 . . . . 0.0 110.282 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 3.6 m-20 -108.93 173.36 6.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.114 . . . . 0.0 109.309 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 63.9 p -147.85 122.26 9.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 0.0 109.957 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 1.7 m -87.32 -52.51 5.35 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.48 1.112 . . . . 0.0 110.011 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 3.2 mmmt -51.27 -22.52 2.8 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.51 1.131 . . . . 0.0 109.34 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.459 ' O ' ' N ' ' A' ' 52' ' ' ASN . 0.0 OUTLIER -74.51 -69.88 0.43 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 0.0 109.302 179.963 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 19.5 mt-30 -41.31 -57.35 2.17 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.142 . . . . 0.0 110.309 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 51' ' ' GLU . . . . . 0.435 ' HG3' ' N ' ' A' ' 52' ' ' ASN . 0.5 OUTLIER -46.29 -34.58 4.6 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.145 . . . . 0.0 110.316 179.98 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 52' ' ' ASN . . . . . 0.459 ' N ' ' O ' ' A' ' 49' ' ' LEU . 5.0 t-20 -67.91 -44.81 76.07 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.458 1.098 . . . . 0.0 109.318 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 53' ' ' LEU . . . . . 0.44 ' CD1' HD12 ' A' ' 40' ' ' LEU . 66.3 mt -47.09 -60.32 2.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.44 1.088 . . . . 0.0 109.297 179.964 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 54' ' ' GLN . . . . . 0.459 ' O ' ' N ' ' A' ' 57' ' ' GLN . 0.2 OUTLIER -54.94 -67.09 0.3 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.437 1.086 . . . . 0.0 110.255 -179.969 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -39.18 -32.58 0.1 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 0.0 110.261 -179.942 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . 0.434 ' CD1' ' CD1' ' A' ' 36' ' ' LEU . 8.0 mt -77.09 -50.25 13.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 0.0 109.273 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 57' ' ' GLN . . . . . 0.459 ' N ' ' O ' ' A' ' 54' ' ' GLN . 73.0 mt-30 -53.32 -56.15 18.97 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.526 1.141 . . . . 0.0 110.289 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 76.6 t60 -48.58 -54.17 15.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 109.606 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -40.73 -55.44 2.4 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 0.0 109.987 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 60' ' ' THR . . . . . 0.526 HG21 ' CD2' ' A' ' 107' ' ' PHE . 55.0 m -66.83 -45.88 76.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.453 1.096 . . . . 0.0 110.385 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 2.1 t-20 -43.97 -51.95 7.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 109.323 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 62' ' ' GLN . . . . . 0.413 ' O ' ' C ' ' A' ' 63' ' ' LEU . 9.8 mm-40 -60.95 -61.6 2.46 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.493 1.121 . . . . 0.0 110.265 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 63' ' ' LEU . . . . . 0.413 ' C ' ' O ' ' A' ' 62' ' ' GLN . 9.9 mt -39.26 -58.84 1.13 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.54 1.15 . . . . 0.0 109.335 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -43.59 -53.7 5.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -46.4 -49.05 18.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 109.3 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -68.41 -46.69 69.27 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 0.0 110.313 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 67' ' ' THR . . . . . 0.445 HG23 ' CD1' ' A' ' 100' ' ' PHE . 1.3 m -46.99 -57.65 4.79 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 110.41 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 25.4 t-20 -53.23 -48.76 67.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.099 . . . . 0.0 109.29 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 1.1 mt-10 -56.95 -44.96 83.08 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 110.291 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . 0.465 HD13 ' CG2' ' A' ' 18' ' ' THR . 45.5 mt -61.56 -47.53 85.11 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.117 . . . . 0.0 109.311 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 63.5 mt -55.21 -31.82 61.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.144 . . . . 0.0 109.26 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 19.8 mtpt -67.4 -46.78 72.23 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.528 1.143 . . . . 0.0 109.309 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 73' ' ' GLU . . . . . 0.462 ' OE1' ' CD ' ' A' ' 10' ' ' ARG . 14.1 mt-10 -58.15 -45.01 88.15 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 0.0 110.34 179.941 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 74' ' ' LEU . . . . . 0.716 ' CD2' ' CE1' ' A' ' 12' ' ' PHE . 0.8 OUTLIER -47.99 -65.62 0.54 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 0.0 109.329 -179.997 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -59.06 -19.74 46.57 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.51 1.131 . . . . 0.0 110.989 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -73.93 -44.99 53.23 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 0.766 . . . . 0.0 109.947 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 67.0 mt -41.86 154.07 0.26 Allowed Pre-proline 0 C--N 1.324 -0.53 0 O-C-N 124.536 1.147 . . . . 0.0 109.275 -179.976 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -165.27 0.27 Allowed 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.467 1.772 . . . . 0.0 111.041 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.2 mt -127.15 144.52 50.85 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.138 . . . . 0.0 109.247 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 80' ' ' PRO . . . . . 0.425 ' C ' ' N ' ' A' ' 82' ' ' SER . 18.2 Cg_endo -75.11 138.01 22.23 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.474 1.776 . . . . 0.0 110.966 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 1.6 mp -45.93 -25.5 0.55 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.106 . . . . 0.0 109.322 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 82' ' ' SER . . . . . 0.44 ' O ' ' NE2' ' A' ' 86' ' ' GLN . 0.5 OUTLIER -94.74 153.65 17.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 110.017 179.984 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 83' ' ' THR . . . . . 0.438 ' O ' ' N ' ' A' ' 86' ' ' GLN . 11.3 m -87.59 -42.25 12.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 110.362 -179.956 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -43.77 -29.79 0.57 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.129 . . . . 0.0 109.942 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 11.2 mm-40 -89.48 -36.14 15.57 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.524 1.14 . . . . 0.0 110.296 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 86' ' ' GLN . . . . . 0.44 ' NE2' ' O ' ' A' ' 82' ' ' SER . 47.1 mt-30 -53.88 -46.4 71.32 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.436 1.085 . . . . 0.0 110.257 -179.95 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -65.03 -57.01 9.77 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.55 1.156 . . . . 0.0 110.248 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 70.4 mm-40 -50.39 -23.89 2.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 110.31 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 89' ' ' GLN . . . . . 0.481 ' OE1' ' CE1' ' A' ' 12' ' ' PHE . 1.4 tt0 -80.19 -64.66 1.14 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.545 1.153 . . . . 0.0 110.331 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 17.6 ptp180 -58.58 -33.9 70.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 110.261 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 59.6 mt -57.8 -54.43 47.02 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.468 1.105 . . . . 0.0 109.29 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 21.7 mm100 -58.55 -42.52 88.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 110.258 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -63.56 -48.46 77.33 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.451 1.094 . . . . 0.0 109.306 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 13.5 mm-40 -48.93 -35.76 15.76 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.132 . . . . 0.0 110.295 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -80.52 -44.03 19.78 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.103 . . . . 0.0 110.349 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 96' ' ' LEU . . . . . 0.473 HD12 ' CD1' ' A' ' 74' ' ' LEU . 51.2 mt -51.66 -55.48 19.16 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.113 . . . . 0.0 109.286 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 58.4 mmm -48.59 -52.7 21.62 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.534 1.146 . . . . 0.0 110.989 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 98' ' ' ASN . . . . . 0.401 ' O ' ' C ' ' A' ' 99' ' ' ASP . 0.3 OUTLIER -63.9 -58.2 7.5 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 109.29 179.978 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 99' ' ' ASP . . . . . 0.401 ' C ' ' O ' ' A' ' 98' ' ' ASN . 29.6 m-20 -39.97 -56.5 1.82 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.456 1.098 . . . . 0.0 109.287 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 100' ' ' PHE . . . . . 0.445 ' CD1' HG23 ' A' ' 67' ' ' THR . 10.6 t80 -53.38 -59.62 4.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.133 . . . . 0.0 110.988 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 101' ' ' SER . . . . . 0.543 ' O ' ' N ' ' A' ' 105' ' ' ASN . 0.0 OUTLIER -40.34 -69.69 0.12 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.526 1.141 . . . . 0.0 110.008 -179.983 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 102' ' ' ALA . . . . . 0.461 ' C ' ' O ' ' A' ' 101' ' ' SER . . . -36.15 -41.76 0.27 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 109.32 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -75.27 -50.75 15.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.12 . . . . 0.0 109.302 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . 0.474 HD21 ' CG ' ' A' ' 108' ' ' GLN . 0.2 OUTLIER -57.92 -56.05 26.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.123 . . . . 0.0 109.334 179.967 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 105' ' ' ASN . . . . . 0.543 ' N ' ' O ' ' A' ' 101' ' ' SER . 6.1 t-20 -46.72 -44.1 18.5 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.485 1.116 . . . . 0.0 109.319 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 106' ' ' ASN . . . . . 0.406 ' HB3' ' CG2' ' A' ' 30' ' ' THR . 1.1 m-20 -51.73 -54.34 29.53 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.569 1.168 . . . . 0.0 109.27 -179.942 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 107' ' ' PHE . . . . . 0.526 ' CD2' HG21 ' A' ' 60' ' ' THR . 7.9 t80 -57.9 -38.9 76.67 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 111.012 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 108' ' ' GLN . . . . . 0.474 ' CG ' HD21 ' A' ' 104' ' ' LEU . 4.2 mm-40 -61.03 -57.0 14.48 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.488 1.117 . . . . 0.0 110.324 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -57.93 -21.08 42.02 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 109.335 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 110' ' ' VAL . . . . . 0.468 ' O ' ' CG2' ' A' ' 114' ' ' VAL . 37.5 t -88.6 -27.55 5.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.484 1.115 . . . . 0.0 109.283 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 111' ' ' GLN . . . . . 0.41 ' HG2' ' N ' ' A' ' 112' ' ' ARG . 1.7 pt20 -71.78 -34.7 69.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.14 . . . . 0.0 110.301 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 112' ' ' ARG . . . . . 0.41 ' N ' ' HG2' ' A' ' 111' ' ' GLN . 0.4 OUTLIER -80.08 -31.97 39.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 0.0 110.332 -179.979 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -76.51 -28.88 56.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.449 1.093 . . . . 0.0 110.281 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 114' ' ' VAL . . . . . 0.468 ' CG2' ' O ' ' A' ' 110' ' ' VAL . 25.0 t -71.57 -40.59 71.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 109.32 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 8.7 m -62.67 -51.53 66.86 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 110.026 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 31.2 mt-10 -54.33 -28.26 41.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.53 1.144 . . . . 0.0 110.276 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -71.33 -48.11 52.44 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.497 1.123 . . . . 0.0 109.302 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 5.8 mm-40 -72.02 -13.82 61.71 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 110.294 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 28.2 mtpt -85.1 -41.4 15.76 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.104 . . . . 0.0 109.332 179.959 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -62.08 -37.93 86.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.475 1.11 . . . . 0.0 110.293 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 14.3 t -57.12 -64.48 0.87 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 110.04 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 122' ' ' ILE . . . . . . . . . . . . . 2.1 mt -62.98 -67.99 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.472 1.107 . . . . 0.0 109.296 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . 53.66 179.88 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.116 . . . . 0.0 109.252 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -144.44 -58.72 0.37 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.505 1.128 . . . . 0.0 110.27 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -153.09 82.1 1.2 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.552 1.158 . . . . 0.0 110.006 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . -172.86 174.68 45.86 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.482 1.114 . . . . 0.0 111.034 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 163.89 34.32 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.47 1.774 . . . . 0.0 110.977 -179.938 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 25.2 p -117.2 168.41 10.33 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.13 . . . . 0.0 109.997 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 30.2 t -163.95 109.98 1.07 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 109.946 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.966 0 O-C-N 124.464 1.103 . . . . 0.0 110.991 179.963 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.009 0 N-CA-C 110.971 -0.852 . . . . 0.0 110.971 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 29.4 t -129.97 111.44 12.53 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 0.784 . . . . 0.0 110.018 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 12.9 m 56.4 105.26 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.503 1.127 . . . . 0.0 109.993 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -81.83 58.72 4.9 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.552 1.158 . . . . 0.0 110.994 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 22.8 m -142.02 175.52 9.67 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 0.767 . . . . 0.0 110.029 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 68.5 p -42.05 141.88 0.81 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 110.042 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 147.61 114.09 0.78 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.47 1.106 . . . . 0.0 111.05 -179.947 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 1.4 tt0 56.44 166.27 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 0.777 . . . . 0.0 110.284 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 2.5 mp -97.41 153.28 18.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.421 1.076 . . . . 0.0 109.332 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.454 ' HB3' ' CG1' ' A' ' 15' ' ' ILE . 2.1 mtt180 54.17 93.89 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.13 . . . . 0.0 110.266 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . 0.446 ' O ' ' N ' ' A' ' 14' ' ' SER . 27.0 t70 -72.62 150.76 42.76 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.512 1.133 . . . . 0.0 109.356 179.936 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' PHE . . . . . 0.702 ' CE2' ' CD2' ' A' ' 74' ' ' LEU . 31.9 t80 -45.36 -48.6 13.36 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.485 1.115 . . . . 0.0 111.0 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.77 -25.33 66.43 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.505 1.128 . . . . 0.0 109.98 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' SER . . . . . 0.446 ' N ' ' O ' ' A' ' 11' ' ' ASP . 64.5 m -78.65 -32.9 47.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 109.983 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . 0.454 ' CG1' ' HB3' ' A' ' 10' ' ' ARG . 58.8 mt -81.85 -39.25 16.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.461 1.101 . . . . 0.0 109.274 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' ILE . . . . . 0.554 HD13 ' CE1' ' A' ' 12' ' ' PHE . 0.8 OUTLIER -65.16 -68.28 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.279 -179.981 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 2.2 mt-30 -38.88 -55.88 1.46 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 110.262 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' THR . . . . . 0.473 ' CG2' HD12 ' A' ' 70' ' ' LEU . 62.4 m -52.95 -41.43 64.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.442 1.089 . . . . 0.0 110.387 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . 0.448 ' N ' ' O ' ' A' ' 16' ' ' ILE . 24.7 m -64.25 -61.25 2.36 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.441 1.088 . . . . 0.0 108.282 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 23.1 t -38.96 -50.97 1.79 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 110.014 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . 0.401 ' O ' ' C ' ' A' ' 22' ' ' ASN . . . -60.04 -65.17 3.56 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.482 1.114 . . . . 0.0 111.033 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . 0.413 ' O ' ' C ' ' A' ' 23' ' ' ILE . 17.5 m-20 -40.58 -57.79 1.76 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 0.781 . . . . 0.0 109.321 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . 0.413 ' C ' ' O ' ' A' ' 22' ' ' ASN . 48.0 mt -39.54 -61.99 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 0.0 109.263 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 55.0 mt-30 -43.49 -60.81 1.58 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 0.0 110.288 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -46.6 -55.28 7.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.518 1.136 . . . . 0.0 110.347 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 89.8 mt -45.87 -49.49 4.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 109.31 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -68.39 -33.14 73.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.144 . . . . 0.0 110.012 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' GLN . . . . . 0.418 ' O ' ' N ' ' A' ' 31' ' ' ALA . 7.2 mt-30 -63.87 -66.03 0.6 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 110.277 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.411 ' HA ' ' NE2' ' A' ' 32' ' ' GLN . . . -47.8 -41.14 22.88 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.475 1.109 . . . . 0.0 109.296 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' THR . . . . . 0.464 ' CG2' ' HB3' ' A' ' 106' ' ' ASN . 1.7 m -59.44 -29.76 68.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 110.434 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . 0.418 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -77.43 -39.99 45.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.454 1.096 . . . . 0.0 109.296 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' GLN . . . . . 0.446 ' HB3' ' CD1' ' A' ' 56' ' ' LEU . 0.3 OUTLIER -60.1 -39.45 86.19 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.531 1.144 . . . . 0.0 110.301 -179.976 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.486 HG22 ' CE ' ' A' ' 37' ' ' MET . 2.9 mt -62.4 -46.02 97.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.558 1.161 . . . . 0.0 109.324 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . 0.414 ' HE2' ' CG2' ' A' ' 110' ' ' VAL . 17.0 mttm -67.78 -43.77 78.96 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 109.276 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 68.0 m-20 -64.81 -35.87 82.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.421 HD23 ' NE2' ' A' ' 39' ' ' GLN . 58.8 mt -81.37 -13.02 58.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 109.263 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 37' ' ' MET . . . . . 0.486 ' CE ' HG22 ' A' ' 33' ' ' ILE . 4.6 ttm -78.11 -32.87 50.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 111.023 179.953 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 22.8 t -76.89 -35.91 57.08 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.108 . . . . 0.0 109.986 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . 0.421 ' NE2' HD23 ' A' ' 36' ' ' LEU . 1.9 pt20 -73.68 -39.18 64.59 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.436 1.085 . . . . 0.0 110.253 -179.957 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . 0.419 HD21 ' CD1' ' A' ' 53' ' ' LEU . 0.8 OUTLIER -86.68 -13.84 44.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 0.0 109.269 -179.977 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -101.31 55.08 0.78 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.521 1.138 . . . . 0.0 111.013 179.97 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -174.58 -39.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 0.775 . . . . 0.0 110.357 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -88.15 168.19 12.99 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.118 . . . . 0.0 109.308 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 4.0 mp0 -45.98 -81.6 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.525 1.141 . . . . 0.0 110.29 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -177.71 173.85 1.56 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.544 1.152 . . . . 0.0 109.295 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 172.1 110.71 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.133 . . . . 0.0 110.029 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -50.69 -33.57 23.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 110.035 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 10.3 tptp -43.49 -42.56 4.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 0.0 109.307 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.446 ' O ' ' N ' ' A' ' 52' ' ' ASN . 0.2 OUTLIER -78.55 -63.18 1.47 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 1.138 . . . . 0.0 109.308 -179.999 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 2.8 mt-30 -38.76 -35.36 0.19 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 0.0 110.275 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -72.49 -48.78 37.93 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 0.0 110.305 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 52' ' ' ASN . . . . . 0.446 ' N ' ' O ' ' A' ' 49' ' ' LEU . 7.0 t-20 -49.88 -35.94 25.31 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.487 1.117 . . . . 0.0 109.334 179.951 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 53' ' ' LEU . . . . . 0.419 ' CD1' HD21 ' A' ' 40' ' ' LEU . 17.8 mt -63.64 -67.08 0.46 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.104 . . . . 0.0 109.303 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -41.34 -51.63 3.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.549 1.155 . . . . 0.0 110.303 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -54.61 -53.0 60.45 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.473 1.108 . . . . 0.0 110.316 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . 0.446 ' CD1' ' HB3' ' A' ' 32' ' ' GLN . 6.3 mt -61.57 -38.33 87.1 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.524 1.14 . . . . 0.0 109.311 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 60.2 mt-30 -59.57 -68.32 0.29 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.462 1.101 . . . . 0.0 110.332 180.0 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 74.2 t60 -46.93 -50.85 18.2 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.556 1.16 . . . . 0.0 109.581 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 19.5 t -41.34 -43.83 2.6 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.527 1.142 . . . . 0.0 109.987 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 60' ' ' THR . . . . . . . . . . . . . 99.5 m -74.44 -42.13 59.66 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.121 . . . . 0.0 110.369 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 11.4 t-20 -47.93 -53.86 14.59 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.273 -179.939 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 62' ' ' GLN . . . . . 0.415 ' O ' ' C ' ' A' ' 63' ' ' LEU . 12.9 mm-40 -57.0 -61.95 2.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.108 . . . . 0.0 110.296 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 63' ' ' LEU . . . . . 0.415 ' C ' ' O ' ' A' ' 62' ' ' GLN . 11.0 mt -39.2 -62.71 0.62 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.537 1.148 . . . . 0.0 109.269 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -42.13 -56.48 2.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.446 1.091 . . . . 0.0 109.265 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -41.03 -57.13 2.11 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.101 . . . . 0.0 109.274 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 2.1 mt-10 -63.65 -45.09 91.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.483 1.115 . . . . 0.0 110.314 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 2.9 m -47.65 -58.14 4.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 110.382 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 9.7 t-20 -53.0 -49.56 65.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 109.33 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -55.74 -49.44 73.06 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.431 1.082 . . . . 0.0 110.255 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . 0.473 HD12 ' CG2' ' A' ' 18' ' ' THR . 39.9 mt -54.84 -44.56 74.06 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 0.0 109.352 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 36.6 mt -56.24 -42.1 76.8 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.109 . . . . 0.0 109.282 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -58.23 -45.65 87.33 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.5 1.125 . . . . 0.0 109.315 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 73' ' ' GLU . . . . . . . . . . . . . 9.3 mt-10 -59.28 -46.89 87.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.502 1.127 . . . . 0.0 110.339 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 74' ' ' LEU . . . . . 0.702 ' CD2' ' CE2' ' A' ' 12' ' ' PHE . 0.8 OUTLIER -43.23 -68.86 0.16 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.512 1.132 . . . . 0.0 109.253 179.992 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -57.13 -26.66 56.31 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.484 1.115 . . . . 0.0 110.976 -179.939 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -64.05 -39.53 94.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 0.756 . . . . 0.0 109.967 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . 0.469 ' CD1' ' HA ' ' A' ' 12' ' ' PHE . 63.1 mt -52.19 152.79 5.49 Favored Pre-proline 0 C--N 1.324 -0.516 0 O-C-N 124.5 1.125 . . . . 0.0 109.31 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.05 -167.16 0.4 Allowed 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.441 1.758 . . . . 0.0 110.982 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.4 mt -130.09 146.4 61.33 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.3 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 166.12 29.87 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.551 1.817 . . . . 0.0 110.986 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -70.19 -31.58 69.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.142 . . . . 0.0 109.265 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -84.84 142.04 30.03 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 110.058 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 66.2 m -79.61 -42.84 24.09 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.534 1.146 . . . . 0.0 110.397 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -43.8 -35.32 1.85 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 110.007 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 62.4 mm-40 -79.86 -43.91 21.43 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.478 1.111 . . . . 0.0 110.294 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 52.8 mt-30 -48.19 -43.13 31.51 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.474 1.109 . . . . 0.0 110.307 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 87' ' ' ARG . . . . . 0.424 ' C ' ' N ' ' A' ' 89' ' ' GLN . 0.0 OUTLIER -67.21 -63.86 0.97 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.548 1.155 . . . . 0.0 110.284 -179.979 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 27.5 mm-40 -42.14 -27.57 0.14 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.322 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 89' ' ' GLN . . . . . 0.424 ' N ' ' C ' ' A' ' 87' ' ' ARG . 6.7 mt-30 -80.15 -65.17 1.04 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.453 1.095 . . . . 0.0 110.302 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 14.1 ptt180 -53.79 -32.14 51.48 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 0.0 110.293 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 68.7 mt -57.46 -44.11 84.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.515 1.135 . . . . 0.0 109.307 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -67.62 -46.52 72.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 110.303 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -54.78 -60.35 3.48 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.527 1.142 . . . . 0.0 109.309 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 4.7 mm-40 -41.71 -44.83 3.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 110.273 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 2.1 ttp85 -69.85 -48.65 58.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.477 1.11 . . . . 0.0 110.324 -179.976 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 96' ' ' LEU . . . . . 0.49 HD12 ' CD1' ' A' ' 74' ' ' LEU . 28.3 mt -47.53 -42.39 23.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.455 1.097 . . . . 0.0 109.3 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 97' ' ' MET . . . . . 0.402 ' O ' ' OG ' ' A' ' 101' ' ' SER . 0.0 OUTLIER -61.84 -58.42 8.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 110.965 -179.972 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 98' ' ' ASN . . . . . 0.409 ' O ' ' C ' ' A' ' 99' ' ' ASP . 0.3 OUTLIER -58.83 -61.58 2.52 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.522 1.139 . . . . 0.0 109.333 179.99 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 99' ' ' ASP . . . . . 0.409 ' C ' ' O ' ' A' ' 98' ' ' ASN . 0.6 OUTLIER -39.69 -57.7 1.47 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 -179.987 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 9.3 t80 -51.01 -57.08 9.53 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.144 . . . . 0.0 110.991 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 101' ' ' SER . . . . . 0.542 ' O ' ' N ' ' A' ' 105' ' ' ASN . 0.0 OUTLIER -43.51 -69.39 0.14 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 110.022 179.938 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 102' ' ' ALA . . . . . 0.452 ' C ' ' O ' ' A' ' 101' ' ' SER . . . -36.96 -38.23 0.18 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.51 1.131 . . . . 0.0 109.293 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -77.36 -50.42 12.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.12 . . . . 0.0 109.259 -179.962 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . 0.469 ' N ' ' O ' ' A' ' 101' ' ' SER . 0.2 OUTLIER -61.51 -56.52 19.11 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 109.313 179.989 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 105' ' ' ASN . . . . . 0.542 ' N ' ' O ' ' A' ' 101' ' ' SER . 2.1 t-20 -45.81 -44.46 14.11 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.102 . . . . 0.0 109.246 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 106' ' ' ASN . . . . . 0.464 ' HB3' ' CG2' ' A' ' 30' ' ' THR . 1.7 m-20 -52.81 -53.12 53.01 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.521 1.138 . . . . 0.0 109.316 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 107' ' ' PHE . . . . . 0.402 ' O ' ' N ' ' A' ' 111' ' ' GLN . 9.7 t80 -57.36 -40.26 77.71 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.515 1.134 . . . . 0.0 111.015 179.944 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 108' ' ' GLN . . . . . 0.421 ' CG ' HD21 ' A' ' 104' ' ' LEU . 2.6 mt-30 -59.63 -59.64 5.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 0.0 110.303 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -54.72 -22.1 12.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 109.298 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 110' ' ' VAL . . . . . 0.414 ' CG2' ' HE2' ' A' ' 34' ' ' LYS . 43.6 t -87.05 -34.75 7.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.257 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 111' ' ' GLN . . . . . 0.402 ' N ' ' O ' ' A' ' 107' ' ' PHE . 1.3 pt20 -62.6 -37.62 86.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.107 . . . . 0.0 110.33 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.24 -52.09 31.22 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 110.273 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -55.21 -41.68 72.32 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.449 1.093 . . . . 0.0 110.272 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 114' ' ' VAL . . . . . . . . . . . . . 75.0 t -58.9 -42.98 87.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.554 1.159 . . . . 0.0 109.311 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 23.3 m -58.13 -54.28 48.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 110.02 179.97 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -50.36 -42.15 52.8 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.504 1.127 . . . . 0.0 110.309 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 2.3 mmpt? -59.7 -53.25 60.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 0.0 109.353 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 3.4 mm-40 -65.21 -12.23 49.12 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.52 1.137 . . . . 0.0 110.314 179.952 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 13.0 tttm -86.67 -46.0 10.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 109.335 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -62.91 -34.41 77.38 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.488 1.118 . . . . 0.0 110.352 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -54.34 -61.44 2.3 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.146 . . . . 0.0 109.993 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 122' ' ' ILE . . . . . . . . . . . . . 2.9 mp -73.85 -63.23 1.06 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.5 1.125 . . . . 0.0 109.296 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . 65.18 -177.79 0.18 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.284 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -50.15 170.91 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 110.311 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 73.3 m 64.2 70.24 0.51 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 109.998 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . 157.79 90.83 0.08 OUTLIER Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.481 1.113 . . . . 0.0 111.037 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 93.55 0.96 Allowed 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.453 1.764 . . . . 0.0 110.997 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 23.3 t 44.79 88.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 0.0 110.003 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 74.64 167.14 0.29 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 109.951 179.928 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.998 0 O-C-N 124.519 1.137 . . . . 0.0 111.002 179.992 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.97 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.6 t 56.35 75.65 0.33 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.521 0.777 . . . . 0.0 109.993 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 4.8 t -108.31 160.52 15.79 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.465 1.103 . . . . 0.0 109.995 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -123.88 112.41 1.84 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.484 1.115 . . . . 0.0 110.99 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.8 t -133.21 165.08 25.63 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.474 0.749 . . . . 0.0 110.007 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 2.7 p -136.91 -58.1 0.72 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.124 . . . . 0.0 109.991 179.949 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -159.76 -103.94 0.19 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.488 1.118 . . . . 0.0 110.975 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 8.8 tt0 66.24 167.75 0.21 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.519 0.776 . . . . 0.0 110.311 -179.943 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.2 mm? -87.53 112.88 22.7 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 0.0 109.263 -179.966 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 4.3 mtt-85 47.99 67.12 0.88 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.541 1.151 . . . . 0.0 110.265 179.956 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . 0.42 ' O ' ' N ' ' A' ' 14' ' ' SER . 8.7 t0 -79.95 156.09 27.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.144 . . . . 0.0 109.295 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' PHE . . . . . 0.571 ' CD2' ' CD2' ' A' ' 74' ' ' LEU . 28.4 t80 -44.4 -47.02 9.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.538 1.149 . . . . 0.0 110.972 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -67.74 -31.42 71.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 110.01 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' SER . . . . . 0.42 ' N ' ' O ' ' A' ' 11' ' ' ASP . 38.2 m -75.41 -38.57 59.77 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 109.987 -179.956 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 40.0 mt -73.6 -46.95 46.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 0.0 109.316 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' ILE . . . . . 0.541 ' CD1' ' CE1' ' A' ' 12' ' ' PHE . 0.4 OUTLIER -51.41 -66.3 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.437 1.086 . . . . 0.0 109.277 -179.996 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -38.49 -51.1 1.58 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.499 1.124 . . . . 0.0 110.327 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 96.3 m -58.85 -47.66 84.08 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 0.0 110.365 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 34.2 m -50.87 -54.56 22.91 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.498 1.123 . . . . 0.0 108.305 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 1.3 t -48.73 -57.52 6.19 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.474 1.109 . . . . 0.0 110.018 179.962 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -48.08 -63.21 3.74 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.511 1.132 . . . . 0.0 110.977 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 30.8 m-20 -42.21 -58.49 2.13 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 0.78 . . . . 0.0 109.305 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . 0.402 HD12 ' N ' ' A' ' 100' ' ' PHE . 63.5 mt -40.37 -61.39 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.143 . . . . 0.0 109.309 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 7.6 mm100 -42.12 -61.9 1.05 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 110.33 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' ARG . . . . . . . . . . . . . 1.8 mpt_? -45.26 -56.34 4.95 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 110.343 179.927 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 43.5 mt -44.3 -52.3 1.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 0.0 109.281 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 3.0 t -66.35 -35.21 79.78 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.128 . . . . 0.0 110.013 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' GLN . . . . . 0.436 ' O ' ' N ' ' A' ' 31' ' ' ALA . 12.6 mt-30 -62.98 -66.14 0.58 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 110.284 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -46.72 -42.8 17.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 0.0 109.322 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' THR . . . . . 0.429 ' CG2' HG23 ' A' ' 110' ' ' VAL . 2.0 m -57.47 -31.31 65.83 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.486 1.116 . . . . 0.0 110.418 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -76.27 -40.53 51.51 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.459 1.099 . . . . 0.0 109.315 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' GLN . . . . . 0.423 ' CB ' HD22 ' A' ' 56' ' ' LEU . 0.3 OUTLIER -60.34 -40.91 92.35 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 0.0 110.329 179.993 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.503 ' O ' ' N ' ' A' ' 37' ' ' MET . 4.0 mt -61.62 -47.49 93.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.145 . . . . 0.0 109.327 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . 0.461 ' HA ' ' CE ' ' A' ' 37' ' ' MET . 19.7 mttm -64.91 -37.6 88.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.469 1.105 . . . . 0.0 109.305 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -71.61 -34.19 69.63 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 109.282 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.543 ' CD1' ' CD1' ' A' ' 56' ' ' LEU . 30.5 mt -83.35 -24.35 32.11 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.51 1.131 . . . . 0.0 109.25 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 37' ' ' MET . . . . . 0.503 ' N ' ' O ' ' A' ' 33' ' ' ILE . 1.0 OUTLIER -58.15 -48.41 80.36 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.521 1.138 . . . . 0.0 110.957 -179.956 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -70.35 -25.75 63.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 0.0 109.975 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 30.6 mt-30 -64.15 -21.26 66.48 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 0.0 110.267 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 13.0 mt -60.16 -59.42 5.45 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.477 1.11 . . . . 0.0 109.298 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -76.77 66.35 2.77 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.508 1.13 . . . . 0.0 111.043 179.957 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -171.04 155.76 4.58 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 0.768 . . . . 0.0 110.367 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 62.61 -176.54 0.14 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.47 1.106 . . . . 0.0 109.286 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -69.85 -69.63 0.34 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.469 1.106 . . . . 0.0 110.293 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 12.7 m-20 -108.75 178.67 4.41 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.299 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 46' ' ' SER . . . . . 0.464 ' CB ' HD22 ' A' ' 49' ' ' LEU . 2.0 p -162.72 64.36 0.2 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.487 1.117 . . . . 0.0 110.046 179.956 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -88.0 -52.2 5.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.988 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -45.92 -56.95 4.79 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 109.35 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.487 ' CD1' ' N ' ' A' ' 49' ' ' LEU . 0.0 OUTLIER -49.02 -64.27 0.86 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 109.343 179.959 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 50' ' ' GLN . . . . . 0.431 ' C ' ' O ' ' A' ' 49' ' ' LEU . 0.4 OUTLIER -36.08 -61.81 0.47 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.516 1.135 . . . . 0.0 110.333 179.974 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 3.7 mt-10 -51.16 -42.96 61.14 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 110.302 -180.0 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 52' ' ' ASN . . . . . 0.447 ' N ' ' O ' ' A' ' 49' ' ' LEU . 8.7 t-20 -57.18 -48.41 78.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.454 1.096 . . . . 0.0 109.305 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 53' ' ' LEU . . . . . 0.404 ' CD1' ' HA ' ' A' ' 50' ' ' GLN . 18.8 mt -46.02 -62.95 1.11 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.544 1.153 . . . . 0.0 109.28 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 16.8 mt-30 -49.8 -65.21 0.6 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.558 1.161 . . . . 0.0 110.333 -179.968 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -42.76 -53.07 4.73 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.565 1.165 . . . . 0.0 110.278 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . 0.543 ' CD1' ' CD1' ' A' ' 36' ' ' LEU . 3.6 mt -54.07 -58.56 6.88 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 0.0 109.298 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 62.1 mt-30 -46.57 -62.12 1.51 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.142 . . . . 0.0 110.342 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -47.5 -57.32 5.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 109.56 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -39.28 -45.28 1.38 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.537 1.148 . . . . 0.0 109.965 -179.934 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 60' ' ' THR . . . . . . . . . . . . . 98.7 m -72.08 -46.21 57.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.556 1.16 . . . . 0.0 110.41 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -44.1 -53.4 6.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.475 1.11 . . . . 0.0 109.289 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 62' ' ' GLN . . . . . 0.422 ' O ' ' C ' ' A' ' 63' ' ' LEU . 1.4 mt-30 -59.39 -59.97 4.6 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.438 1.086 . . . . 0.0 110.282 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 63' ' ' LEU . . . . . 0.422 ' C ' ' O ' ' A' ' 62' ' ' GLN . 9.5 mt -38.32 -60.33 0.79 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.494 1.121 . . . . 0.0 109.271 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -42.81 -60.68 1.5 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 109.342 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -42.96 -51.44 5.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 0.0 109.303 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -58.51 -48.84 79.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.522 1.139 . . . . 0.0 110.274 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 1.6 m -53.57 -53.14 55.96 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 0.0 110.386 -179.966 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 23.0 t30 -56.94 -41.8 78.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 0.0 109.34 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 19.4 mm-40 -61.51 -40.29 94.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.517 1.135 . . . . 0.0 110.303 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . 0.4 ' O ' ' N ' ' A' ' 74' ' ' LEU . 76.5 mt -70.08 -48.63 56.95 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 109.275 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 71' ' ' LEU . . . . . 0.45 ' CD1' ' SD ' ' A' ' 97' ' ' MET . 87.7 mt -53.62 -20.92 5.81 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 6.2 mtpp -88.21 -37.79 15.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.108 . . . . 0.0 109.303 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 73' ' ' GLU . . . . . . . . . . . . . 5.7 pt-20 -76.83 -23.07 52.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 110.3 179.967 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 74' ' ' LEU . . . . . 0.571 ' CD2' ' CD2' ' A' ' 12' ' ' PHE . 0.5 OUTLIER -66.01 -67.42 0.45 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.522 1.139 . . . . 0.0 109.285 -179.969 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -54.73 -23.74 30.41 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.482 1.114 . . . . 0.0 110.989 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -61.6 -44.41 97.05 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.526 0.78 . . . . 0.0 109.995 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 62.1 mt -43.22 157.33 0.25 Allowed Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.125 . . . . 0.0 109.306 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 -172.63 1.31 Allowed 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.438 1.757 . . . . 0.0 110.975 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.2 mt -113.36 148.11 38.9 Favored Pre-proline 0 C--N 1.326 -0.453 0 O-C-N 124.449 1.093 . . . . 0.0 109.328 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 140.39 25.37 Favored 'Trans proline' 0 C--N 1.359 1.13 0 O-C-N 124.485 1.781 . . . . 0.0 111.018 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 1.8 mp -47.93 -24.87 1.15 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 109.258 -179.97 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -91.33 136.67 32.94 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.113 . . . . 0.0 109.997 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 19.6 m -78.23 -18.89 54.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.479 1.112 . . . . 0.0 110.394 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -69.81 -33.08 71.85 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 109.992 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 35.4 mm-40 -86.38 -16.1 38.36 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.128 . . . . 0.0 110.289 -179.966 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 68.4 mt-30 -66.5 -66.98 0.48 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.116 . . . . 0.0 110.281 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 13.5 ptt180 -55.32 -41.33 72.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.497 1.123 . . . . 0.0 110.312 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 56.9 mm-40 -60.61 -29.37 69.18 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.5 1.125 . . . . 0.0 110.31 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 3.4 mt-30 -73.41 -61.03 1.97 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.548 1.155 . . . . 0.0 110.288 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 1.5 ptt180 -56.63 -38.51 72.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.481 1.113 . . . . 0.0 110.315 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 53.2 mt -59.87 -52.02 67.21 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 109.33 179.951 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 9.2 mm100 -53.72 -41.45 67.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 110.34 179.94 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -69.07 -44.34 72.78 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.569 1.168 . . . . 0.0 109.291 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 20.2 mm-40 -48.58 -46.1 38.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 110.285 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 8.4 mmt180 -67.96 -41.3 82.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.469 1.106 . . . . 0.0 110.292 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 96' ' ' LEU . . . . . . . . . . . . . 25.8 mt -54.28 -47.42 72.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.293 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 97' ' ' MET . . . . . 0.45 ' SD ' ' CD1' ' A' ' 71' ' ' LEU . 33.3 mmm -59.14 -48.84 80.13 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 110.997 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -59.4 -59.57 5.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.261 -179.946 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -45.93 -56.37 5.56 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.549 1.156 . . . . 0.0 109.315 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 100' ' ' PHE . . . . . 0.402 ' N ' HD12 ' A' ' 23' ' ' ILE . 36.7 t80 -52.09 -45.33 64.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 0.0 110.991 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 101' ' ' SER . . . . . 0.42 ' O ' ' N ' ' A' ' 104' ' ' LEU . 0.1 OUTLIER -56.68 -56.92 15.3 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.136 . . . . 0.0 109.988 -179.971 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -47.43 -37.16 11.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 109.334 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -75.82 -34.89 60.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.109 . . . . 0.0 109.317 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . 0.42 ' N ' ' O ' ' A' ' 101' ' ' SER . 11.2 tp -64.37 -61.51 2.18 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.46 1.1 . . . . 0.0 109.31 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 53.9 t-20 -41.71 -45.84 3.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.111 . . . . 0.0 109.305 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 1.3 m-20 -49.22 -60.57 2.69 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 109.331 179.96 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 107' ' ' PHE . . . . . . . . . . . . . 6.0 t80 -50.4 -46.96 56.55 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.538 1.149 . . . . 0.0 111.033 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 29.6 mt-30 -56.77 -59.78 4.52 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.511 1.132 . . . . 0.0 110.288 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -52.76 -21.81 4.54 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.535 1.147 . . . . 0.0 109.328 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 110' ' ' VAL . . . . . 0.5 ' O ' ' CG2' ' A' ' 114' ' ' VAL . 23.1 t -87.33 -40.72 14.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.484 1.115 . . . . 0.0 109.312 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 2.1 pt20 -56.94 -38.12 72.49 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.521 1.138 . . . . 0.0 110.301 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.23 -50.95 23.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.457 1.098 . . . . 0.0 110.299 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -57.82 -41.31 81.95 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.488 1.117 . . . . 0.0 110.29 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 114' ' ' VAL . . . . . 0.5 ' CG2' ' O ' ' A' ' 110' ' ' VAL . 96.2 t -59.0 -51.79 68.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.45 1.094 . . . . 0.0 109.276 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 49.7 m -54.37 -51.04 66.04 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 1.145 . . . . 0.0 110.027 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -46.29 -44.09 16.3 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.432 1.082 . . . . 0.0 110.291 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -59.28 -53.11 61.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.412 1.07 . . . . 0.0 109.313 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 3.5 mm-40 -64.76 -11.42 36.28 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.481 1.113 . . . . 0.0 110.337 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 12.5 mtpt -95.12 -31.68 13.44 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.266 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -71.03 -24.57 62.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.549 1.156 . . . . 0.0 110.32 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 8.5 t -72.41 -64.25 0.99 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 110.01 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 122' ' ' ILE . . . . . . . . . . . . . 1.9 mt -56.83 -68.21 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 109.265 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . 72.66 176.51 0.27 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.449 1.093 . . . . 0.0 109.277 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . 0.427 ' O ' ' N ' ' A' ' 126' ' ' GLY . 26.6 mtp180 -51.55 170.12 0.05 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.531 1.144 . . . . 0.0 110.295 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 63.97 -78.29 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.447 1.092 . . . . 0.0 109.986 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 126' ' ' GLY . . . . . 0.427 ' N ' ' O ' ' A' ' 124' ' ' ARG . . . 57.51 -145.78 38.56 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.465 1.103 . . . . 0.0 110.999 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 71.54 4.92 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.494 1.786 . . . . 0.0 111.007 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 50.53 82.8 0.05 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.491 1.119 . . . . 0.0 109.983 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 98.1 p 48.51 91.17 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 110.011 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.04 0 O-C-N 124.48 1.113 . . . . 0.0 111.015 -179.974 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.036 0 N-CA-C 110.974 -0.85 . . . . 0.0 110.974 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 7.9 t -140.71 -59.56 0.51 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.52 0.776 . . . . 0.0 110.031 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 4.1 m 75.69 -68.51 0.2 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.128 . . . . 0.0 109.984 179.967 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -172.22 84.12 0.08 OUTLIER Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.512 1.132 . . . . 0.0 110.989 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 34.5 m 62.11 94.74 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.474 0.749 . . . . 0.0 110.009 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -134.72 81.17 1.89 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.547 1.154 . . . . 0.0 110.032 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -89.21 66.48 3.01 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.446 1.091 . . . . 0.0 111.026 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 42.9 mt-30 -142.23 165.59 27.01 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.535 0.785 . . . . 0.0 110.319 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 4.5 tt 61.07 114.62 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.476 1.11 . . . . 0.0 109.304 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER 43.32 77.56 0.06 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.517 1.135 . . . . 0.0 110.324 -179.956 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . 0.459 ' O ' ' N ' ' A' ' 14' ' ' SER . 3.7 m-20 -104.77 131.7 51.91 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.507 1.13 . . . . 0.0 109.276 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' PHE . . . . . 0.684 ' CE2' ' CD2' ' A' ' 74' ' ' LEU . 27.7 t80 -38.42 -56.56 1.24 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 111.026 179.94 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 7.1 t -60.53 -36.71 79.07 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.504 1.128 . . . . 0.0 110.001 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' SER . . . . . 0.459 ' N ' ' O ' ' A' ' 11' ' ' ASP . 71.7 m -68.59 -34.45 75.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.969 -179.945 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . 0.42 ' N ' ' O ' ' A' ' 11' ' ' ASP . 36.5 mt -80.89 -38.2 16.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 0.0 109.312 -180.0 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' ILE . . . . . 0.551 HD12 ' CE1' ' A' ' 12' ' ' PHE . 0.6 OUTLIER -63.98 -69.57 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.099 . . . . 0.0 109.313 179.995 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -38.71 -56.94 1.26 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 110.268 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 23.6 m -53.41 -47.24 69.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.492 1.12 . . . . 0.0 110.352 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 26.5 m -55.07 -48.94 72.84 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 0.0 108.25 -179.929 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 15.1 t -47.99 -47.49 33.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.525 1.141 . . . . 0.0 109.989 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -58.09 -57.75 18.21 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.467 1.104 . . . . 0.0 110.994 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 24.2 m-80 -41.23 -59.21 1.58 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 0.756 . . . . 0.0 109.268 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . 0.41 HD11 ' N ' ' A' ' 100' ' ' PHE . 46.8 mt -46.99 -61.74 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 109.296 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 4.0 mm-40 -40.48 -61.23 0.95 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 110.312 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' ARG . . . . . . . . . . . . . 4.2 mpt_? -51.24 -55.26 19.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 110.331 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.465 ' HA ' ' CG2' ' A' ' 60' ' ' THR . 39.5 mt -40.6 -55.03 0.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.447 1.092 . . . . 0.0 109.29 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 96.0 p -64.33 -42.97 96.01 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.477 1.111 . . . . 0.0 110.044 179.964 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' GLN . . . . . 0.422 ' O ' ' N ' ' A' ' 31' ' ' ALA . 7.8 mt-30 -53.41 -65.87 0.49 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.118 . . . . 0.0 110.278 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.424 ' HA ' ' NE2' ' A' ' 32' ' ' GLN . . . -48.56 -40.39 27.0 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.516 1.135 . . . . 0.0 109.263 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 2.2 m -61.31 -27.09 68.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 0.0 110.437 -179.978 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . 0.422 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -80.87 -37.12 30.4 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.536 1.147 . . . . 0.0 109.323 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' GLN . . . . . 0.462 ' HB3' ' CD1' ' A' ' 56' ' ' LEU . 0.1 OUTLIER -61.83 -37.77 85.7 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.49 1.118 . . . . 0.0 110.31 179.951 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.47 HG23 ' CE ' ' A' ' 37' ' ' MET . 2.0 mt -66.03 -45.39 90.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 109.307 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 23.9 mttm -67.97 -32.73 73.35 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.554 1.159 . . . . 0.0 109.318 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 8.0 t30 -76.31 -40.88 50.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.471 1.107 . . . . 0.0 109.313 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . . . . . . . . . 52.0 mt -79.09 -13.46 59.73 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.523 1.14 . . . . 0.0 109.29 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 37' ' ' MET . . . . . 0.47 ' CE ' HG23 ' A' ' 33' ' ' ILE . 3.1 ttm -61.23 -65.6 0.67 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 0.0 110.957 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 21.2 m -54.5 -31.91 56.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 0.0 110.041 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 16.0 mt-30 -55.78 -38.21 69.59 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 110.312 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 5.5 mt -55.33 -21.03 13.35 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.13 . . . . 0.0 109.258 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -69.96 87.79 0.3 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.49 1.119 . . . . 0.0 110.992 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 2.2 p -141.28 -176.58 4.76 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.463 0.743 . . . . 0.0 110.44 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -113.12 46.71 1.2 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.557 1.16 . . . . 0.0 109.262 -179.924 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 14.1 mt-30 -153.48 -95.41 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 110.267 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -167.16 -65.81 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.129 . . . . 0.0 109.305 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 11.5 m 69.7 86.56 0.13 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.539 1.149 . . . . 0.0 109.996 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 17.2 t -73.9 -51.95 14.5 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.523 1.139 . . . . 0.0 110.01 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -40.67 -39.8 1.15 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.114 . . . . 0.0 109.297 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.451 ' O ' ' N ' ' A' ' 52' ' ' ASN . 0.9 OUTLIER -51.74 -71.91 0.06 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.532 1.145 . . . . 0.0 109.311 179.973 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 50' ' ' GLN . . . . . 0.427 ' HA ' ' CD1' ' A' ' 53' ' ' LEU . 72.7 mt-30 -42.97 -50.32 5.88 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 110.282 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 5.4 mm-40 -55.64 -35.49 65.99 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.503 1.127 . . . . 0.0 110.286 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 52' ' ' ASN . . . . . 0.451 ' N ' ' O ' ' A' ' 49' ' ' LEU . 5.7 t-20 -67.7 -35.11 78.21 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.504 1.128 . . . . 0.0 109.329 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 53' ' ' LEU . . . . . 0.427 ' CD1' ' HA ' ' A' ' 50' ' ' GLN . 12.5 mt -66.41 -59.92 3.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.141 . . . . 0.0 109.27 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 3.7 mm-40 -47.75 -57.83 5.08 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.46 1.1 . . . . 0.0 110.28 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -47.29 -44.57 23.44 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 110.286 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . 0.462 ' CD1' ' HB3' ' A' ' 32' ' ' GLN . 7.3 mt -70.26 -45.25 66.78 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.267 -179.946 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 41.0 mt-30 -57.39 -56.82 16.89 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 110.319 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 3.3 t-160 -53.5 -53.5 50.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.148 . . . . 0.0 109.602 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -39.31 -59.18 1.09 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.511 1.132 . . . . 0.0 109.988 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 60' ' ' THR . . . . . 0.465 ' CG2' ' HA ' ' A' ' 26' ' ' ILE . 84.5 m -56.19 -46.03 79.58 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.475 1.109 . . . . 0.0 110.382 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 1.9 t30 -42.39 -56.35 3.03 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 0.0 109.293 -179.947 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 62' ' ' GLN . . . . . 0.414 ' O ' ' C ' ' A' ' 63' ' ' LEU . 17.2 mm-40 -57.9 -62.35 1.87 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 110.288 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 63' ' ' LEU . . . . . 0.414 ' C ' ' O ' ' A' ' 62' ' ' GLN . 12.4 mt -38.88 -56.11 1.43 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 109.299 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -48.86 -53.55 18.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.56 1.163 . . . . 0.0 109.344 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -48.11 -51.07 26.24 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 109.256 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 16.8 mt-10 -58.46 -45.28 88.92 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 110.284 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -50.68 -51.84 45.62 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.135 . . . . 0.0 110.398 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 12.1 t-20 -51.12 -61.43 2.23 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.143 . . . . 0.0 109.297 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 69' ' ' GLU . . . . . 0.521 ' O ' ' HG2' ' A' ' 73' ' ' GLU . 10.7 mt-10 -49.77 -57.0 8.21 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.455 1.097 . . . . 0.0 110.346 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . 0.421 ' HA ' ' HG2' ' A' ' 73' ' ' GLU . 27.9 mt -50.39 -43.17 54.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.108 . . . . 0.0 109.296 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 72.6 mt -68.25 -20.45 64.8 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.536 1.148 . . . . 0.0 109.281 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . 0.452 ' N ' ' O ' ' A' ' 69' ' ' GLU . 28.5 mtpt -82.54 -16.47 48.5 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.535 1.147 . . . . 0.0 109.235 -179.961 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 73' ' ' GLU . . . . . 0.523 ' CA ' ' OE1' ' A' ' 73' ' ' GLU . 0.2 OUTLIER -92.99 -40.75 10.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.471 1.107 . . . . 0.0 110.256 -179.964 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 74' ' ' LEU . . . . . 0.684 ' CD2' ' CE2' ' A' ' 12' ' ' PHE . 0.4 OUTLIER -47.1 -71.74 0.07 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.513 1.133 . . . . 0.0 109.317 179.999 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -51.72 -31.89 31.53 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.487 1.117 . . . . 0.0 110.985 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -58.6 -43.09 89.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 0.748 . . . . 0.0 109.983 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 68.4 mt -45.5 154.31 0.53 Allowed Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 109.333 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 169.17 23.21 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.534 1.807 . . . . 0.0 111.018 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 79' ' ' LEU . . . . . 0.571 ' CD2' ' N ' ' A' ' 79' ' ' LEU . 0.2 OUTLIER -102.04 147.95 34.65 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.549 1.156 . . . . 0.0 109.296 179.98 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.96 160.21 40.56 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.494 1.786 . . . . 0.0 111.008 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -65.24 -29.97 70.81 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.45 1.094 . . . . 0.0 109.285 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 2.7 m -88.14 148.16 24.56 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.138 . . . . 0.0 110.009 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 87.8 m -83.6 -41.05 18.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 110.4 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -45.95 -29.84 1.56 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.459 1.1 . . . . 0.0 110.001 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 66.9 mm-40 -86.49 -38.06 17.65 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.515 1.134 . . . . 0.0 110.317 179.972 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 50.5 mt-30 -51.43 -51.63 53.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 110.332 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.86 -53.14 59.9 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 110.252 -179.948 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 71.1 mm-40 -54.03 -31.38 51.18 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 110.321 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 7.5 mt-30 -72.92 -67.48 0.56 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.541 1.15 . . . . 0.0 110.294 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -52.35 -35.31 50.82 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.472 1.107 . . . . 0.0 110.291 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 52.9 mt -62.22 -50.38 72.0 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.137 . . . . 0.0 109.305 -179.96 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -52.1 -52.56 50.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.45 1.093 . . . . 0.0 110.267 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -59.27 -52.03 67.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.262 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 17.9 mm-40 -44.76 -40.22 5.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 0.0 110.288 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 95' ' ' ARG . . . . . 0.402 ' HB2' ' NH1' ' A' ' 95' ' ' ARG . 0.8 OUTLIER -73.97 -38.96 64.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 110.304 -179.984 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 96' ' ' LEU . . . . . 0.404 ' CD1' HD11 ' A' ' 16' ' ' ILE . 89.9 mt -58.28 -39.92 80.53 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.543 1.152 . . . . 0.0 109.294 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -66.49 -56.37 11.22 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.472 1.107 . . . . 0.0 111.0 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -54.51 -61.14 2.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.105 . . . . 0.0 109.277 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 11.3 m-20 -47.61 -47.74 28.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.486 1.116 . . . . 0.0 109.26 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 100' ' ' PHE . . . . . 0.41 ' N ' HD11 ' A' ' 23' ' ' ILE . 37.0 t80 -60.04 -41.52 92.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 0.0 110.963 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -63.06 -56.57 15.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 110.019 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -47.46 -38.87 14.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 109.3 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -75.02 -39.0 61.36 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.415 1.072 . . . . 0.0 109.278 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 9.1 tp -61.3 -62.1 2.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.538 1.149 . . . . 0.0 109.322 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 11.7 t-20 -41.34 -45.53 3.05 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.286 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -49.9 -59.13 4.15 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.555 1.16 . . . . 0.0 109.301 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 107' ' ' PHE . . . . . 0.412 ' O ' ' N ' ' A' ' 111' ' ' GLN . 6.5 t80 -50.94 -48.72 60.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 111.012 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 11.9 mt-30 -54.95 -57.39 11.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.142 . . . . 0.0 110.31 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -55.58 -21.2 16.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 0.0 109.267 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 110' ' ' VAL . . . . . . . . . . . . . 28.5 t -89.05 -30.89 5.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.561 1.163 . . . . 0.0 109.304 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 111' ' ' GLN . . . . . 0.412 ' N ' ' O ' ' A' ' 107' ' ' PHE . 1.9 pt20 -70.0 -35.49 74.42 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.547 1.155 . . . . 0.0 110.252 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.39 -31.88 54.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 0.0 110.293 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.44 -30.91 60.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 0.0 110.29 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 114' ' ' VAL . . . . . . . . . . . . . 17.3 t -67.13 -52.36 44.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.462 1.101 . . . . 0.0 109.285 -179.953 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 4.7 m -49.34 -61.17 2.24 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.117 . . . . 0.0 109.996 179.967 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 3.8 mt-10 -43.21 -46.28 6.0 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.555 1.16 . . . . 0.0 110.281 -179.978 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 10.9 tptt -56.4 -62.31 1.81 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 109.294 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 3.8 mm-40 -60.6 -14.32 19.56 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.426 1.079 . . . . 0.0 110.323 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -74.96 -51.77 12.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 109.299 -179.984 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 5.5 mt-10 -63.29 -32.55 74.0 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.533 1.145 . . . . 0.0 110.278 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -51.66 -55.33 20.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 0.0 110.028 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 122' ' ' ILE . . . . . . . . . . . . . 2.2 mt -44.38 -54.22 1.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.532 1.145 . . . . 0.0 109.331 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -43.41 -65.91 0.44 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 109.296 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 2.6 tpt180 -39.01 132.08 1.33 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.452 1.095 . . . . 0.0 110.306 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 5.2 t -87.07 133.92 33.55 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 109.948 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . -61.61 110.96 3.48 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.535 1.147 . . . . 0.0 111.0 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 61.65 5.73 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.481 1.78 . . . . 0.0 110.966 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 58.9 p -41.38 -58.72 1.77 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 109.946 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 1.5 m 63.81 142.48 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 109.983 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.996 0 O-C-N 124.541 1.151 . . . . 0.0 111.008 179.974 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.997 0 N-CA-C 111.034 -0.827 . . . . 0.0 111.034 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.1 t 71.66 69.62 0.16 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 0.762 . . . . 0.0 109.979 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 45.1 m -126.32 160.82 29.31 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 1.14 . . . . 0.0 109.971 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 102.52 159.2 25.9 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.467 1.104 . . . . 0.0 110.976 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 18.8 p -173.86 124.09 0.35 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 0.78 . . . . 0.0 109.996 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 13.8 p -165.54 135.68 3.6 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.521 1.138 . . . . 0.0 109.992 -179.957 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 47.98 -150.04 3.13 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.493 1.121 . . . . 0.0 110.957 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 13.0 tp60 -130.16 43.27 3.15 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.52 0.777 . . . . 0.0 110.343 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 3.2 mm? -88.09 149.61 23.84 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.306 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 6.6 mtt180 -68.97 78.03 0.32 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 110.331 179.929 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . 0.454 ' O ' ' N ' ' A' ' 14' ' ' SER . 79.5 m-20 -86.72 148.7 25.32 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.131 . . . . 0.0 109.319 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' PHE . . . . . 0.551 ' CE1' ' CD1' ' A' ' 16' ' ' ILE . 31.0 t80 -35.77 -58.14 0.63 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.525 1.141 . . . . 0.0 110.966 -179.962 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 54.1 m -54.53 -44.67 73.01 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 110.023 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' SER . . . . . 0.454 ' N ' ' O ' ' A' ' 11' ' ' ASP . 44.7 m -60.29 -29.44 68.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.991 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 15.4 mt -86.0 -30.23 6.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.114 . . . . 0.0 109.323 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' ILE . . . . . 0.551 ' CD1' ' CE1' ' A' ' 12' ' ' PHE . 3.3 mm -61.01 -66.33 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.145 . . . . 0.0 109.317 179.93 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -41.46 -57.95 2.04 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.444 1.09 . . . . 0.0 110.295 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 46.0 m -51.94 -44.17 63.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 110.394 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 23.4 m -60.63 -51.85 67.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 108.296 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 17.9 t -53.67 -61.04 2.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 0.0 110.005 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -46.07 -58.75 5.47 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.445 1.091 . . . . 0.0 110.994 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 50.9 m-20 -41.83 -58.19 2.1 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.495 0.762 . . . . 0.0 109.269 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . 0.416 HD12 ' N ' ' A' ' 100' ' ' PHE . 34.6 mt -44.13 -61.59 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.45 1.094 . . . . 0.0 109.326 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 2.3 mt-30 -40.57 -62.67 0.74 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 0.0 110.282 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' ARG . . . . . 0.428 ' O ' ' N ' ' A' ' 29' ' ' ALA . 0.0 OUTLIER -43.7 -59.84 2.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.502 1.126 . . . . 0.0 110.289 179.997 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.408 ' C ' ' O ' ' A' ' 25' ' ' ARG . 7.4 mt -39.64 -59.08 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.0 109.294 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -60.21 -40.38 89.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.553 1.158 . . . . 0.0 109.941 -179.931 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' GLN . . . . . 0.448 ' O ' ' N ' ' A' ' 31' ' ' ALA . 17.2 mt-30 -61.29 -66.57 0.51 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 0.0 110.331 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.428 ' N ' ' O ' ' A' ' 25' ' ' ARG . . . -45.04 -44.5 10.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 109.254 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 1.5 m -54.86 -35.55 64.14 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.125 . . . . 0.0 110.406 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -70.92 -44.31 66.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 109.308 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -53.37 -45.05 69.07 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 110.299 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.482 ' CG2' ' HE1' ' A' ' 37' ' ' MET . 4.6 mt -59.82 -50.84 78.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.124 . . . . 0.0 109.298 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . 0.467 ' HA ' ' CE ' ' A' ' 37' ' ' MET . 17.9 mtmt -57.83 -37.33 73.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 109.309 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 1.5 m120 -71.74 -44.89 63.31 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.259 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.521 ' CD1' ' CD1' ' A' ' 56' ' ' LEU . 13.6 mt -71.02 -19.61 62.49 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.109 . . . . 0.0 109.298 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 37' ' ' MET . . . . . 0.482 ' HE1' ' CG2' ' A' ' 33' ' ' ILE . 0.6 OUTLIER -67.7 -52.02 42.74 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 111.048 -179.99 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.32 -13.09 60.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.121 . . . . 0.0 109.981 179.948 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -73.46 -27.79 61.6 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 0.0 110.323 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . 0.408 ' N ' HD22 ' A' ' 40' ' ' LEU . 0.6 OUTLIER -44.64 -39.24 4.87 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.486 1.116 . . . . 0.0 109.312 179.998 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -84.93 62.7 4.51 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.436 1.085 . . . . 0.0 110.99 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -173.71 133.67 0.47 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 0.765 . . . . 0.0 110.371 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER 70.97 179.07 0.25 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.562 1.164 . . . . 0.0 109.287 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -126.79 79.18 1.85 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.111 . . . . 0.0 110.313 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 1.6 t0 -176.81 -65.63 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.107 . . . . 0.0 109.305 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 46' ' ' SER . . . . . 0.473 ' CB ' HD11 ' A' ' 49' ' ' LEU . 0.5 OUTLIER 53.87 46.91 24.73 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 110.017 -179.973 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -88.6 -62.86 1.39 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.499 1.124 . . . . 0.0 109.995 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . 0.421 ' O ' ' C ' ' A' ' 49' ' ' LEU . 1.1 tttt -49.59 -66.09 0.45 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.466 1.104 . . . . 0.0 109.299 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.473 HD11 ' CB ' ' A' ' 46' ' ' SER . 0.0 OUTLIER -37.95 -71.28 0.08 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.512 1.132 . . . . 0.0 109.29 179.996 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 50' ' ' GLN . . . . . 0.414 ' C ' ' O ' ' A' ' 49' ' ' LEU . 37.8 mt-30 -37.23 -55.02 1.02 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.463 1.102 . . . . 0.0 110.32 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 5.5 mt-10 -57.36 -45.1 84.72 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.521 1.138 . . . . 0.0 110.287 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 52' ' ' ASN . . . . . 0.478 ' O ' ' N ' ' A' ' 56' ' ' LEU . 12.5 m-20 -59.56 -52.92 63.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.503 1.127 . . . . 0.0 109.334 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 53' ' ' LEU . . . . . 0.401 ' C ' ' O ' ' A' ' 52' ' ' ASN . 25.6 mt -40.22 -48.05 2.53 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 0.0 109.309 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -71.17 -37.12 72.21 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.522 1.138 . . . . 0.0 110.333 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . 0.466 ' N ' ' O ' ' A' ' 52' ' ' ASN . 0.9 OUTLIER -69.12 -23.46 63.99 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.108 . . . . 0.0 110.24 -179.98 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . 0.521 ' CD1' ' CD1' ' A' ' 36' ' ' LEU . 4.0 mt -83.02 -46.47 12.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 0.0 109.291 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 46.5 mt-30 -55.9 -55.26 34.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 0.0 110.312 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 9.2 t-160 -52.74 -59.43 4.49 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 109.593 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -39.73 -55.39 1.93 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 109.976 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 60' ' ' THR . . . . . . . . . . . . . 90.2 m -64.91 -43.6 92.32 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.515 1.134 . . . . 0.0 110.399 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 5.1 t30 -45.9 -56.44 5.43 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.518 1.136 . . . . 0.0 109.276 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 62' ' ' GLN . . . . . 0.42 ' O ' ' C ' ' A' ' 63' ' ' LEU . 4.6 mm-40 -59.76 -59.22 5.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 110.257 -179.958 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 63' ' ' LEU . . . . . 0.42 ' C ' ' O ' ' A' ' 62' ' ' GLN . 11.3 mt -38.62 -58.95 0.98 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.534 1.146 . . . . 0.0 109.284 -179.933 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -46.74 -59.67 2.89 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 109.254 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.6 -52.77 2.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 109.304 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -60.03 -48.76 80.39 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.127 . . . . 0.0 110.341 179.952 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 1.3 m -48.36 -57.11 6.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.139 . . . . 0.0 110.35 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 1.5 t-20 -55.79 -39.53 71.41 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.509 1.131 . . . . 0.0 109.295 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -64.92 -44.99 87.71 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 110.257 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 69.3 mt -67.67 -48.13 67.52 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.145 . . . . 0.0 109.27 -179.953 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 74.9 mt -53.56 -20.87 5.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.141 . . . . 0.0 109.296 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 12.0 mtpp -88.13 -40.79 13.48 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.442 1.089 . . . . 0.0 109.272 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 73' ' ' GLU . . . . . . . . . . . . . 6.4 pt-20 -73.0 -25.84 61.12 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 110.304 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 74' ' ' LEU . . . . . 0.523 HD21 ' CE2' ' A' ' 12' ' ' PHE . 0.5 OUTLIER -64.82 -67.15 0.46 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.1 . . . . 0.0 109.295 -179.987 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -54.48 -26.13 36.89 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.48 1.113 . . . . 0.0 110.979 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -61.05 -41.42 96.55 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.513 0.773 . . . . 0.0 109.987 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 48.8 mt -46.77 156.99 0.49 Allowed Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.508 1.13 . . . . 0.0 109.305 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 -168.51 0.52 Allowed 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.45 1.763 . . . . 0.0 110.973 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.2 mt -122.68 147.3 50.26 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.13 . . . . 0.0 109.312 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 80' ' ' PRO . . . . . 0.431 ' HG2' ' CB ' ' A' ' 85' ' ' GLU . 18.4 Cg_endo -74.91 163.99 34.37 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.44 1.758 . . . . 0.0 111.03 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -67.67 -31.44 71.42 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.133 . . . . 0.0 109.263 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -82.6 126.75 32.66 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.479 1.112 . . . . 0.0 109.956 -179.959 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 87.3 m -66.19 -37.61 86.01 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.471 1.107 . . . . 0.0 110.426 179.961 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 84' ' ' SER . . . . . 0.479 ' O ' ' CG ' ' A' ' 88' ' ' GLN . 24.5 m -51.7 -28.61 15.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.12 . . . . 0.0 110.014 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 85' ' ' GLU . . . . . 0.431 ' CB ' ' HG2' ' A' ' 80' ' ' PRO . 48.9 mm-40 -89.11 -35.5 16.26 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.46 1.1 . . . . 0.0 110.304 -179.957 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 77.5 mt-30 -50.48 -64.89 0.67 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 0.0 110.315 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 87' ' ' ARG . . . . . 0.512 ' CZ ' ' HB3' ' A' ' 87' ' ' ARG . 4.9 ptp180 -56.92 -50.66 71.91 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.48 1.112 . . . . 0.0 110.28 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 88' ' ' GLN . . . . . 0.479 ' CG ' ' O ' ' A' ' 84' ' ' SER . 65.4 mm-40 -51.09 -24.14 3.73 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 0.0 110.305 -179.951 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 89' ' ' GLN . . . . . 0.42 ' HG2' ' CZ ' ' A' ' 12' ' ' PHE . 0.9 OUTLIER -78.63 -65.93 0.92 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.453 1.096 . . . . 0.0 110.297 179.98 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -57.5 -33.89 68.51 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 0.0 110.312 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 20.3 mt -58.84 -54.26 49.11 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.457 1.098 . . . . 0.0 109.291 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 15.2 mm100 -53.23 -62.82 1.4 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.13 . . . . 0.0 110.28 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 1.6 ttpt -46.02 -58.37 3.64 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.428 1.08 . . . . 0.0 109.308 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 23.4 mm-40 -41.32 -55.01 2.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.317 179.966 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 13.6 mmt85 -58.79 -46.3 87.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.508 1.13 . . . . 0.0 110.254 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 96' ' ' LEU . . . . . 0.451 ' CD1' HD12 ' A' ' 16' ' ' ILE . 1.4 mt -54.81 -42.57 72.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 109.276 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 5.7 mtp -60.76 -50.39 73.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.13 . . . . 0.0 110.998 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -63.93 -37.89 89.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.52 1.138 . . . . 0.0 109.334 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 67.2 m-20 -62.69 -59.25 5.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.46 1.1 . . . . 0.0 109.323 179.943 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 100' ' ' PHE . . . . . 0.43 ' O ' ' N ' ' A' ' 104' ' ' LEU . 42.8 t80 -49.17 -40.32 32.58 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 0.0 110.976 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -56.28 -58.61 7.23 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.528 1.143 . . . . 0.0 110.05 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -48.46 -41.29 29.15 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.481 1.113 . . . . 0.0 109.299 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -72.13 -35.79 69.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.535 1.147 . . . . 0.0 109.275 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . 0.43 ' N ' ' O ' ' A' ' 100' ' ' PHE . 10.2 tp -62.54 -59.18 5.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.128 . . . . 0.0 109.324 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 34.5 t-20 -44.85 -47.34 11.07 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.433 1.083 . . . . 0.0 109.335 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 1.6 m-20 -47.22 -56.51 6.57 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.114 . . . . 0.0 109.283 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 107' ' ' PHE . . . . . . . . . . . . . 6.7 t80 -53.46 -44.69 69.11 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 0.0 110.982 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 28.4 mt-30 -56.7 -62.06 1.99 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 110.295 -179.953 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -50.17 -25.12 3.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.535 1.147 . . . . 0.0 109.282 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 110' ' ' VAL . . . . . 0.46 ' CG2' ' HE2' ' A' ' 34' ' ' LYS . 23.4 t -83.6 -40.12 15.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 109.283 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 1.8 pt20 -56.74 -38.05 71.87 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 110.338 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 112' ' ' ARG . . . . . 0.493 ' C ' ' CD ' ' A' ' 112' ' ' ARG . 0.0 OUTLIER -72.34 -53.75 11.46 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.507 1.13 . . . . 0.0 110.302 179.992 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -55.27 -42.55 73.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 110.287 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 114' ' ' VAL . . . . . 0.421 ' CG2' ' O ' ' A' ' 110' ' ' VAL . 78.1 t -62.01 -43.16 97.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 109.313 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 38.7 m -59.84 -54.79 42.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.437 1.086 . . . . 0.0 109.98 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 4.6 mt-10 -46.56 -38.2 9.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 110.308 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 1.5 tmmt? -60.75 -56.02 26.26 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 109.324 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 3.5 mm-40 -60.81 -17.52 50.06 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 110.3 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.69 -38.37 33.66 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.496 1.122 . . . . 0.0 109.313 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -66.4 -38.07 86.66 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 1.107 . . . . 0.0 110.341 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -52.47 -62.91 1.34 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.503 1.127 . . . . 0.0 110.008 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 122' ' ' ILE . . . . . 0.432 ' O ' ' CB ' ' A' ' 123' ' ' ALA . 2.0 mt -61.49 -68.22 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 109.236 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 123' ' ' ALA . . . . . 0.432 ' CB ' ' O ' ' A' ' 122' ' ' ILE . . . 78.67 -76.97 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.099 . . . . 0.0 109.323 -179.949 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -87.69 149.53 24.19 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.556 1.16 . . . . 0.0 110.34 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 61.59 88.74 0.08 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.106 . . . . 0.0 110.016 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . 170.28 156.52 11.29 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.494 1.121 . . . . 0.0 110.967 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.96 131.56 14.48 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.454 1.765 . . . . 0.0 110.988 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -156.56 165.72 35.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.428 1.08 . . . . 0.0 110.036 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 46.7 t 43.83 91.61 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 110.003 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.009 0 O-C-N 124.5 1.125 . . . . 0.0 111.049 179.965 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . 0.428 ' N ' ' CE2' ' A' ' 12' ' ' PHE . . . . . . . . 0 CA--C 1.529 0.963 0 N-CA-C 111.014 -0.834 . . . . 0.0 111.014 . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 50.9 p -159.44 84.12 0.77 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.538 0.787 . . . . 0.0 110.008 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 50.3 m -145.14 -58.18 0.34 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 110.001 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -131.52 -158.65 9.19 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.55 1.156 . . . . 0.0 110.994 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -119.15 166.97 12.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.467 0.745 . . . . 0.0 109.983 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -160.44 170.09 21.71 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 110.006 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -169.85 115.23 0.58 Allowed Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.46 1.1 . . . . 0.0 110.999 -179.969 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -167.41 74.06 0.13 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.536 0.786 . . . . 0.0 110.284 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER 58.49 91.78 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.54 1.15 . . . . 0.0 109.283 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 45.41 66.81 0.83 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 110.275 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . 0.449 ' O ' ' N ' ' A' ' 14' ' ' SER . 1.6 m-20 -83.98 153.38 23.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.553 1.158 . . . . 0.0 109.278 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' PHE . . . . . 0.693 ' CE1' ' CD2' ' A' ' 74' ' ' LEU . 32.2 t80 -38.77 -53.25 1.68 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.101 . . . . 0.0 111.024 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -60.98 -39.93 91.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.531 1.145 . . . . 0.0 109.998 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' SER . . . . . 0.449 ' N ' ' O ' ' A' ' 11' ' ' ASP . 42.8 m -65.53 -39.22 91.53 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 0.0 110.002 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . 0.441 ' CG2' ' O ' ' A' ' 70' ' ' LEU . 30.7 mt -75.97 -39.32 37.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 0.0 109.258 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' ILE . . . . . 0.535 ' CD1' ' CE2' ' A' ' 12' ' ' PHE . 0.8 OUTLIER -68.02 -67.09 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.441 1.088 . . . . 0.0 109.314 -179.965 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' GLN . . . . . 0.423 ' C ' ' O ' ' A' ' 16' ' ' ILE . 56.0 mt-30 -36.98 -49.52 0.83 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.53 1.144 . . . . 0.0 110.322 179.943 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' THR . . . . . 0.478 HG21 ' CD1' ' A' ' 70' ' ' LEU . 70.7 m -65.27 -45.03 86.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.438 1.086 . . . . 0.0 110.364 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . 0.446 ' N ' ' O ' ' A' ' 16' ' ' ILE . 19.9 m -52.66 -61.89 1.99 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 108.304 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 10.5 t -45.49 -55.39 6.24 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.561 1.163 . . . . 0.0 110.028 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . 0.405 ' O ' ' C ' ' A' ' 22' ' ' ASN . . . -54.84 -60.85 8.05 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.5 1.125 . . . . 0.0 111.012 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . 0.405 ' C ' ' O ' ' A' ' 21' ' ' GLY . 92.9 m-20 -40.01 -56.45 1.84 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.477 0.751 . . . . 0.0 109.301 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 56.1 mt -43.42 -62.62 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.511 1.132 . . . . 0.0 109.361 179.961 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 25.9 mt-30 -41.8 -61.96 1.0 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.491 1.12 . . . . 0.0 110.291 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' ARG . . . . . 0.45 ' CB ' HD13 ' A' ' 63' ' ' LEU . 2.7 mpt_? -44.92 -57.07 4.03 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.449 1.093 . . . . 0.0 110.289 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 87.2 mt -43.24 -63.98 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.549 1.156 . . . . 0.0 109.298 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 89.4 p -56.61 -42.42 78.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.465 1.103 . . . . 0.0 109.96 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' GLN . . . . . 0.425 ' O ' ' N ' ' A' ' 31' ' ' ALA . 2.0 mt-30 -54.92 -65.71 0.53 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 110.331 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -49.51 -36.46 23.23 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.496 1.122 . . . . 0.0 109.295 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' THR . . . . . 0.465 ' CG2' HG23 ' A' ' 110' ' ' VAL . 1.4 m -64.94 -27.81 69.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 0.0 110.425 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . 0.425 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -75.0 -42.01 58.36 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.465 1.103 . . . . 0.0 109.323 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' GLN . . . . . 0.433 ' O ' ' N ' ' A' ' 35' ' ' ASN . 1.0 OUTLIER -62.59 -49.44 75.23 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 110.279 179.97 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.467 HG21 ' CE ' ' A' ' 37' ' ' MET . 5.1 mt -48.87 -36.64 8.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 0.0 109.305 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 16.3 mttm -76.82 -30.51 56.42 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.496 1.123 . . . . 0.0 109.272 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . 0.433 ' N ' ' O ' ' A' ' 32' ' ' GLN . 8.7 t-20 -76.38 -41.05 49.34 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.131 . . . . 0.0 109.298 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.579 ' CD1' ' CD1' ' A' ' 56' ' ' LEU . 11.3 mt -78.28 -14.07 59.58 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 109.283 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 37' ' ' MET . . . . . 0.467 ' CE ' HG21 ' A' ' 33' ' ' ILE . 3.6 ttm -64.39 -55.36 21.57 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.129 . . . . 0.0 110.982 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -39.29 -46.96 1.63 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.552 1.157 . . . . 0.0 110.032 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 5.1 mt-30 -39.14 -58.18 1.19 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.461 1.101 . . . . 0.0 110.299 -179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 2.0 mp -59.36 -45.59 91.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 0.0 109.268 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -48.62 -56.05 10.2 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.538 1.149 . . . . 0.0 110.984 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 42' ' ' THR . . . . . 0.507 ' O ' ' CG2' ' A' ' 42' ' ' THR . 7.6 t -79.46 57.27 2.35 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 0.778 . . . . 0.0 110.433 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . 0.487 ' C ' ' O ' ' A' ' 42' ' ' THR . 0.0 OUTLIER 32.83 83.44 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.45 1.094 . . . . 0.0 109.308 -179.988 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 1.8 mt-30 -170.7 85.46 0.1 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.139 . . . . 0.0 110.363 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 68.8 m-20 -70.14 -64.45 0.89 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.463 1.102 . . . . 0.0 109.321 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 57.82 108.61 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.477 1.11 . . . . 0.0 110.012 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 1.2 m -47.37 -53.41 13.88 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.988 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 1.9 mtmt -49.51 -53.39 23.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 109.311 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.411 ' O ' ' N ' ' A' ' 52' ' ' ASN . 0.5 OUTLIER -45.42 -72.04 0.06 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 109.297 -179.989 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 15.0 mt-30 -44.75 -46.44 10.47 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 0.0 110.331 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 11.7 mm-40 -52.29 -32.43 37.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 110.359 179.929 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 52' ' ' ASN . . . . . 0.457 ' O ' ' N ' ' A' ' 56' ' ' LEU . 2.7 t-20 -72.39 -52.84 14.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.538 1.148 . . . . 0.0 109.289 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 53' ' ' LEU . . . . . . . . . . . . . 47.4 mt -41.17 -58.01 1.91 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 109.298 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -59.14 -34.54 72.18 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.502 1.126 . . . . 0.0 110.287 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . 0.443 ' N ' ' O ' ' A' ' 52' ' ' ASN . 0.0 OUTLIER -71.88 -27.2 62.7 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.498 1.124 . . . . 0.0 110.282 180.0 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . 0.579 ' CD1' ' CD1' ' A' ' 36' ' ' LEU . 3.4 mt -87.58 -25.78 23.43 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.45 1.094 . . . . 0.0 109.284 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 75.2 mt-30 -80.67 -49.48 11.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.491 1.119 . . . . 0.0 110.275 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 58' ' ' HIS . . . . . 0.483 ' NE2' ' NE2' ' A' ' 62' ' ' GLN . 44.6 t60 -55.64 -55.93 26.33 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.522 1.138 . . . . 0.0 109.562 -179.951 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 1.1 m -46.03 -54.39 8.53 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.469 1.105 . . . . 0.0 109.949 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 60' ' ' THR . . . . . . . . . . . . . 84.9 m -62.07 -43.49 98.72 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 110.408 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 26.5 t30 -47.6 -62.96 1.19 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 109.297 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 62' ' ' GLN . . . . . 0.483 ' NE2' ' NE2' ' A' ' 58' ' ' HIS . 2.9 mt-30 -52.9 -57.3 10.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.541 1.151 . . . . 0.0 110.311 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 63' ' ' LEU . . . . . 0.45 HD13 ' CB ' ' A' ' 25' ' ' ARG . 11.4 mt -39.53 -51.76 2.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 0.0 109.315 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -52.97 -54.36 36.19 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.469 1.106 . . . . 0.0 109.295 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 6.2 mttt -52.84 -39.65 62.69 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.544 1.153 . . . . 0.0 109.302 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 9.3 mt-10 -68.47 -46.95 68.38 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 110.312 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 67' ' ' THR . . . . . 0.471 HG22 ' CD1' ' A' ' 100' ' ' PHE . 2.5 m -53.42 -50.39 65.31 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.464 1.103 . . . . 0.0 110.43 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 46.2 t30 -53.2 -54.17 39.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.563 1.165 . . . . 0.0 109.266 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 69' ' ' GLU . . . . . 0.505 ' O ' ' HG2' ' A' ' 73' ' ' GLU . 6.5 mt-10 -58.77 -59.2 5.8 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.129 . . . . 0.0 110.304 -179.959 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . 0.478 ' CD1' HG21 ' A' ' 18' ' ' THR . 37.4 mt -49.85 -40.46 42.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.507 1.13 . . . . 0.0 109.295 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 76.0 mt -70.18 -21.46 63.05 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.437 1.086 . . . . 0.0 109.329 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . 0.485 ' N ' ' O ' ' A' ' 69' ' ' GLU . 5.0 mtpt -81.73 -17.42 47.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.269 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 73' ' ' GLU . . . . . 0.505 ' HG2' ' O ' ' A' ' 69' ' ' GLU . 1.8 mm-40 -92.08 -36.99 13.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 110.288 -179.963 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 74' ' ' LEU . . . . . 0.693 ' CD2' ' CE1' ' A' ' 12' ' ' PHE . 0.5 OUTLIER -49.16 -60.0 3.18 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.121 . . . . 0.0 109.3 -179.988 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -60.11 -37.99 93.69 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.524 1.14 . . . . 0.0 110.969 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 76' ' ' SER . . . . . 0.407 ' OG ' ' O ' ' A' ' 72' ' ' LYS . 68.7 m -52.78 -41.96 64.57 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 0.755 . . . . 0.0 109.995 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 80.6 mt -44.87 153.78 0.47 Allowed Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 0.0 109.343 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 -169.69 0.67 Allowed 'Trans proline' 0 C--N 1.359 1.119 0 O-C-N 124.528 1.804 . . . . 0.0 111.031 179.959 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.4 mt -126.9 146.32 57.02 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 0.0 109.354 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 165.75 30.69 Favored 'Trans proline' 0 C--N 1.359 1.127 0 O-C-N 124.501 1.79 . . . . 0.0 111.012 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -67.45 -33.27 74.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 109.311 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 2.3 m -84.01 146.84 27.75 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.504 1.128 . . . . 0.0 109.983 -179.966 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 32.5 m -83.7 -39.53 20.04 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.473 1.108 . . . . 0.0 110.363 -179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 32.8 t -46.2 -30.74 2.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 110.013 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 30.1 mm-40 -86.68 -39.11 16.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.125 . . . . 0.0 110.372 179.961 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 60.2 mt-30 -51.79 -42.68 62.63 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 110.291 179.965 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -68.58 -62.96 1.16 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 110.296 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 75.8 mm-40 -44.2 -30.51 0.8 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.469 1.106 . . . . 0.0 110.334 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 8.7 mt-30 -70.11 -67.38 0.5 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 110.289 179.944 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 5.1 ptm180 -56.64 -36.0 69.0 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 0.0 110.306 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 28.8 mt -54.34 -49.87 68.74 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 109.347 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 19.8 mm100 -60.72 -50.26 74.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 110.323 179.953 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.55 -55.18 31.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.549 1.156 . . . . 0.0 109.291 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 6.1 mm-40 -47.22 -52.16 16.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 110.304 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -62.77 -45.82 90.91 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.119 . . . . 0.0 110.321 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 96' ' ' LEU . . . . . 0.468 ' CD1' HD12 ' A' ' 16' ' ' ILE . 1.9 mt -57.75 -35.0 70.12 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.485 1.116 . . . . 0.0 109.357 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -70.52 -41.07 73.07 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.55 1.156 . . . . 0.0 111.006 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -70.48 -54.82 10.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.559 1.162 . . . . 0.0 109.273 -179.961 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -48.68 -52.63 22.35 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 109.259 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 100' ' ' PHE . . . . . 0.471 ' CD1' HG22 ' A' ' 67' ' ' THR . 25.2 t80 -51.03 -41.04 59.57 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 111.037 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -59.55 -55.18 37.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 109.986 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -49.8 -35.96 24.6 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.436 1.085 . . . . 0.0 109.308 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -77.8 -33.42 52.52 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.51 1.131 . . . . 0.0 109.316 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 9.1 tp -67.94 -61.45 1.86 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 109.32 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 21.0 t-20 -44.12 -40.74 5.16 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 109.296 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -54.06 -55.75 24.53 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.514 1.134 . . . . 0.0 109.283 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 107' ' ' PHE . . . . . 0.4 ' O ' ' N ' ' A' ' 111' ' ' GLN . 6.5 t80 -53.9 -44.69 70.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.45 1.094 . . . . 0.0 110.957 -179.955 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 108' ' ' GLN . . . . . 0.406 ' O ' ' N ' ' A' ' 111' ' ' GLN . 25.7 mt-30 -56.63 -64.54 0.84 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.149 . . . . 0.0 110.32 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -48.47 -24.78 1.39 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.566 1.166 . . . . 0.0 109.314 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 110' ' ' VAL . . . . . 0.465 HG23 ' CG2' ' A' ' 30' ' ' THR . 27.1 t -84.35 -39.79 14.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.467 1.104 . . . . 0.0 109.275 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 111' ' ' GLN . . . . . 0.406 ' N ' ' O ' ' A' ' 108' ' ' GLN . 2.5 pt20 -58.62 -37.95 76.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.141 . . . . 0.0 110.323 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 112' ' ' ARG . . . . . 0.417 ' HD3' ' N ' ' A' ' 113' ' ' ARG . 0.0 OUTLIER -67.49 -58.89 3.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 110.292 -179.985 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 113' ' ' ARG . . . . . 0.417 ' N ' ' HD3' ' A' ' 112' ' ' ARG . 6.2 mtt180 -46.33 -39.43 10.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.103 . . . . 0.0 110.335 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 114' ' ' VAL . . . . . . . . . . . . . 39.7 t -61.83 -54.07 39.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.572 1.17 . . . . 0.0 109.309 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 37.1 m -51.57 -37.44 49.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.125 . . . . 0.0 110.06 179.934 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -77.13 -36.35 55.51 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.474 1.109 . . . . 0.0 110.318 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -65.93 -40.49 91.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.457 1.098 . . . . 0.0 109.301 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 5.2 mm-40 -76.78 -15.86 59.63 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 0.0 110.282 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -77.23 -52.03 9.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.277 -179.953 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 20.5 mt-10 -53.11 -45.93 68.51 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.469 1.106 . . . . 0.0 110.325 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 1.4 m -49.5 -66.25 0.43 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.146 . . . . 0.0 110.017 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 122' ' ' ILE . . . . . . . . . . . . . 2.1 mt -59.5 -67.2 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.484 1.115 . . . . 0.0 109.282 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . 64.62 151.1 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.488 1.117 . . . . 0.0 109.337 -179.95 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -57.85 -58.12 9.78 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.097 . . . . 0.0 110.244 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -40.73 117.1 0.79 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 109.973 -179.961 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . -64.81 158.89 43.76 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.455 1.097 . . . . 0.0 110.996 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 161.99 37.78 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.529 1.805 . . . . 0.0 111.015 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 88.4 p -119.71 108.02 13.92 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.514 1.134 . . . . 0.0 110.004 -179.96 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 23.2 t 64.78 101.78 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.527 1.142 . . . . 0.0 109.995 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.007 0 O-C-N 124.472 1.107 . . . . 0.0 110.988 -179.995 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.029 0 N-CA-C 110.976 -0.85 . . . . 0.0 110.976 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 4.0 m -121.38 93.99 4.19 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 0.766 . . . . 0.0 110.024 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -170.91 142.96 1.96 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 110.007 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 167.46 142.59 3.5 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.478 1.112 . . . . 0.0 111.025 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 20.2 t -106.76 92.67 4.2 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 0.745 . . . . 0.0 110.02 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 2.0 m 64.23 115.35 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.112 . . . . 0.0 109.997 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 136.37 -165.52 24.95 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.537 1.148 . . . . 0.0 111.035 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 8.0 pt20 -168.18 63.88 0.07 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.491 0.76 . . . . 0.0 110.305 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.434 ' O ' ' N ' ' A' ' 11' ' ' ASP . 4.5 mm? -71.03 162.05 30.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.545 1.153 . . . . 0.0 109.275 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 2.1 mtp85 -62.0 80.17 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.515 1.134 . . . . 0.0 110.34 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . 0.434 ' N ' ' O ' ' A' ' 9' ' ' LEU . 4.0 m-20 -74.85 155.77 37.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.304 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' PHE . . . . . 0.616 ' CE2' ' CD2' ' A' ' 74' ' ' LEU . 32.9 t80 -48.56 -49.6 35.75 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.124 . . . . 0.0 110.998 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -68.28 -25.66 65.27 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 110.007 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 66.2 m -79.64 -31.4 41.54 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.526 1.142 . . . . 0.0 110.016 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . 0.414 ' N ' ' O ' ' A' ' 11' ' ' ASP . 69.9 mt -83.61 -45.89 18.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.486 1.116 . . . . 0.0 109.302 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' ILE . . . . . 0.503 ' CD1' ' CE1' ' A' ' 12' ' ' PHE . 0.4 OUTLIER -51.97 -64.89 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.546 1.154 . . . . 0.0 109.286 -179.997 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 18.1 mt-30 -40.53 -43.91 1.96 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.54 1.15 . . . . 0.0 110.354 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 46.3 m -65.54 -44.09 87.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 110.39 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . 0.425 ' N ' ' O ' ' A' ' 16' ' ' ILE . 26.0 m -60.77 -54.03 50.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 0.0 108.343 179.949 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 18.8 t -43.81 -51.28 7.46 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.109 . . . . 0.0 109.96 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -57.47 -58.47 14.41 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.554 1.159 . . . . 0.0 110.996 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 61.4 m-20 -41.58 -58.96 1.76 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 0.763 . . . . 0.0 109.289 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 39.6 mt -44.12 -58.85 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.127 . . . . 0.0 109.257 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 4.5 mm-40 -43.94 -60.01 2.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 110.314 -179.948 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' ARG . . . . . . . . . . . . . 2.0 mpt_? -48.21 -53.25 17.63 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.549 1.155 . . . . 0.0 110.267 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.456 ' HA ' ' CG2' ' A' ' 60' ' ' THR . 91.7 mt -45.68 -53.96 1.88 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.545 1.153 . . . . 0.0 109.316 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -64.47 -35.86 82.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 109.979 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' GLN . . . . . 0.415 ' O ' ' N ' ' A' ' 31' ' ' ALA . 8.3 mt-30 -60.48 -64.93 0.78 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 110.31 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.478 ' CB ' ' OG1' ' A' ' 60' ' ' THR . . . -46.54 -41.78 14.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 0.0 109.364 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 1.5 m -57.92 -34.08 69.47 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.474 1.109 . . . . 0.0 110.451 179.931 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . 0.415 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -72.01 -39.51 69.15 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 109.316 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' GLN . . . . . 0.459 ' HB3' ' CD1' ' A' ' 56' ' ' LEU . 0.5 OUTLIER -58.61 -46.19 87.57 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 110.313 -179.995 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.461 HG22 ' CE ' ' A' ' 37' ' ' MET . 3.5 mt -59.33 -42.79 88.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.474 1.109 . . . . 0.0 109.308 179.958 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . 0.479 ' HE2' ' CG2' ' A' ' 110' ' ' VAL . 22.3 mtmt -66.52 -40.0 88.92 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.44 1.087 . . . . 0.0 109.305 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 2.1 m-20 -68.24 -48.12 65.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.496 ' CB ' HD21 ' A' ' 53' ' ' LEU . 16.2 mt -64.78 -14.68 59.89 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.11 . . . . 0.0 109.267 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 37' ' ' MET . . . . . 0.461 ' CE ' HG22 ' A' ' 33' ' ' ILE . 2.3 ttm -75.96 -50.47 14.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.478 1.111 . . . . 0.0 110.977 180.0 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -53.66 -41.26 66.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 0.0 110.017 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . 0.405 ' HG3' ' N ' ' A' ' 40' ' ' LEU . 4.1 pt20 -73.59 -45.92 50.31 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.519 1.137 . . . . 0.0 110.304 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . 0.543 ' CD1' ' CD1' ' A' ' 53' ' ' LEU . 8.9 mt -49.13 -39.98 30.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 0.0 109.284 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -40.53 -66.45 0.84 Allowed Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.523 1.139 . . . . 0.0 110.995 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 9.6 p -60.93 161.96 7.57 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.442 0.731 . . . . 0.0 110.414 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -102.01 133.33 47.0 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 0.0 109.281 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 2.0 pt20 173.49 43.83 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.52 1.137 . . . . 0.0 110.291 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER 58.52 107.87 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.114 . . . . 0.0 109.276 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -127.61 64.9 1.35 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 0.0 109.978 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -88.9 -44.77 10.22 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.503 1.127 . . . . 0.0 110.027 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 5.0 tptm -69.91 -22.56 63.2 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.46 1.1 . . . . 0.0 109.307 179.949 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.47 ' O ' ' N ' ' A' ' 52' ' ' ASN . 0.3 OUTLIER -79.19 -63.58 1.38 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.464 1.103 . . . . 0.0 109.271 -179.942 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -44.31 -42.67 6.9 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.512 1.132 . . . . 0.0 110.301 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 2.0 pt-20 -71.45 -30.77 66.42 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.5 1.125 . . . . 0.0 110.316 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 52' ' ' ASN . . . . . 0.47 ' N ' ' O ' ' A' ' 49' ' ' LEU . 1.2 m-20 -68.74 -40.34 79.9 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.502 1.126 . . . . 0.0 109.315 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 53' ' ' LEU . . . . . 0.543 ' CD1' ' CD1' ' A' ' 40' ' ' LEU . 39.9 mt -54.65 -59.69 4.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 16.4 mt-30 -58.31 -21.46 49.26 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.517 1.136 . . . . 0.0 110.314 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -85.35 -26.88 26.23 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 110.3 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . 0.466 ' CD1' ' CD1' ' A' ' 36' ' ' LEU . 5.1 mt -84.19 -27.39 28.08 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.493 1.12 . . . . 0.0 109.286 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 66.9 mt-30 -76.56 -52.86 8.93 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.48 1.113 . . . . 0.0 110.286 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 58' ' ' HIS . . . . . 0.417 ' CD2' HE21 ' A' ' 62' ' ' GLN . 3.5 t-160 -51.63 -57.96 7.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.133 . . . . 0.0 109.615 179.965 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -43.14 -60.29 1.72 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 109.969 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 60' ' ' THR . . . . . 0.478 ' OG1' ' CB ' ' A' ' 29' ' ' ALA . 95.5 m -58.05 -41.95 84.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 110.397 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -43.73 -53.29 5.96 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 109.302 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 62' ' ' GLN . . . . . 0.445 ' HA ' ' CE ' ' A' ' 65' ' ' LYS . 2.5 mt-30 -66.55 -57.84 6.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.496 1.123 . . . . 0.0 110.307 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 63' ' ' LEU . . . . . 0.409 ' C ' ' O ' ' A' ' 62' ' ' GLN . 7.4 mt -39.55 -37.82 0.53 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 109.312 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -66.56 -65.99 0.61 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 0.0 109.27 -179.959 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . 0.445 ' CE ' ' HA ' ' A' ' 62' ' ' GLN . 6.4 ptpt -47.95 -44.3 30.08 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.539 1.149 . . . . 0.0 109.282 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -53.21 -44.04 67.7 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 0.0 110.274 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 12.6 m -60.24 -44.38 95.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 110.421 179.939 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 25.3 t-20 -54.09 -41.19 67.96 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.534 1.146 . . . . 0.0 109.279 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -65.19 -40.97 94.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.109 . . . . 0.0 110.324 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 91.2 mt -71.32 -44.15 65.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 0.0 109.303 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 87.8 mt -60.46 -20.52 60.2 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.539 1.149 . . . . 0.0 109.32 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . 0.415 ' HG2' ' N ' ' A' ' 73' ' ' GLU . 0.0 OUTLIER -89.63 -36.68 15.14 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 109.277 -179.98 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 73' ' ' GLU . . . . . 0.415 ' N ' ' HG2' ' A' ' 72' ' ' LYS . 5.8 pt-20 -76.92 -27.96 55.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 110.311 -179.959 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 74' ' ' LEU . . . . . 0.616 ' CD2' ' CE2' ' A' ' 12' ' ' PHE . 0.3 OUTLIER -59.06 -68.96 0.22 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.125 . . . . 0.0 109.293 179.969 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -55.05 -26.04 40.73 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.475 1.11 . . . . 0.0 110.987 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -60.39 -39.91 89.01 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.477 0.751 . . . . 0.0 109.996 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 49.9 mt -47.61 157.38 0.58 Allowed Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.476 1.11 . . . . 0.0 109.309 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 179.11 6.39 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.476 1.777 . . . . 0.0 111.018 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -113.93 148.27 39.56 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.518 1.136 . . . . 0.0 109.312 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 166.84 28.36 Favored 'Trans proline' 0 C--N 1.361 1.202 0 O-C-N 124.462 1.769 . . . . 0.0 110.985 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 81' ' ' LEU . . . . . 0.413 HD23 ' N ' ' A' ' 81' ' ' LEU . 0.1 OUTLIER -68.68 -33.03 73.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 109.284 -179.99 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -79.77 132.34 36.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 110.027 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 51.6 m -74.64 -23.87 58.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 110.382 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 27.3 p -66.03 -34.6 78.45 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 110.006 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 26.3 mm-40 -83.06 -16.55 46.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 110.256 -179.934 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 69.0 mt-30 -70.37 -51.77 27.38 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.484 1.115 . . . . 0.0 110.29 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 87' ' ' ARG . . . . . 0.436 ' CG ' ' N ' ' A' ' 88' ' ' GLN . 0.0 OUTLIER -61.67 -50.72 71.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 0.0 110.283 -179.998 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 88' ' ' GLN . . . . . 0.436 ' N ' ' CG ' ' A' ' 87' ' ' ARG . 16.0 mt-30 -50.78 -39.14 51.82 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.484 1.115 . . . . 0.0 110.307 -179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 3.2 mt-30 -60.8 -65.24 0.72 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 0.0 110.338 179.944 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 13.8 ptm180 -56.96 -33.51 67.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 110.322 179.962 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 24.5 mt -62.11 -63.53 1.22 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 0.0 109.304 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 21.2 mm100 -44.48 -42.15 6.88 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.114 . . . . 0.0 110.343 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 2.7 ttpt -68.57 -51.97 36.84 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.542 1.151 . . . . 0.0 109.283 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 4.5 mm-40 -41.81 -45.65 3.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.532 1.145 . . . . 0.0 110.324 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 4.8 mmp_? -69.33 -46.81 66.17 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.459 1.099 . . . . 0.0 110.291 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 96' ' ' LEU . . . . . 0.433 ' CD1' HD12 ' A' ' 16' ' ' ILE . 19.5 mt -49.4 -47.65 47.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 109.331 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 33.5 mmm -59.76 -55.73 30.68 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.449 1.093 . . . . 0.0 111.0 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -58.93 -33.51 70.66 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.478 1.112 . . . . 0.0 109.33 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 16.8 m-20 -70.02 -57.79 4.59 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 109.311 179.95 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 27.9 t80 -52.05 -31.47 30.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.145 . . . . 0.0 111.016 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -67.86 -57.15 6.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 110.005 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -47.45 -44.22 24.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.482 1.114 . . . . 0.0 109.331 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -69.8 -36.04 75.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.564 1.165 . . . . 0.0 109.313 179.962 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 11.7 tp -62.49 -63.11 1.33 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 109.295 -179.962 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 40.6 t30 -42.66 -40.65 2.83 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 109.268 -179.96 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -55.03 -57.62 10.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 109.318 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 107' ' ' PHE . . . . . . . . . . . . . 6.5 t80 -51.94 -40.89 61.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.515 1.134 . . . . 0.0 110.995 179.96 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 108' ' ' GLN . . . . . 0.453 ' O ' ' N ' ' A' ' 111' ' ' GLN . 21.8 mt-30 -59.1 -66.33 0.52 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.544 1.153 . . . . 0.0 110.296 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -45.58 -27.19 0.71 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 0.0 109.325 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 110' ' ' VAL . . . . . 0.479 ' CG2' ' HE2' ' A' ' 34' ' ' LYS . 16.8 t -81.11 -42.13 19.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.474 1.109 . . . . 0.0 109.318 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 111' ' ' GLN . . . . . 0.453 ' N ' ' O ' ' A' ' 108' ' ' GLN . 2.7 pt20 -56.55 -38.5 71.99 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.431 1.082 . . . . 0.0 110.317 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 1.1 tmm_? -66.05 -61.19 2.17 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 110.335 179.946 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -45.27 -39.2 6.26 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.459 1.1 . . . . 0.0 110.327 179.965 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 114' ' ' VAL . . . . . . . . . . . . . 71.1 t -62.69 -47.09 94.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.428 1.08 . . . . 0.0 109.322 179.945 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 12.6 m -55.22 -53.18 59.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 110.037 179.968 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 14.0 mt-10 -47.75 -44.5 28.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 110.253 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.83 -42.69 89.82 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 0.0 109.267 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 18.7 mm-40 -74.36 -14.97 60.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 110.344 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 11.3 mttt -90.37 -29.55 17.97 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.112 . . . . 0.0 109.267 -179.953 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 6.4 mt-10 -76.39 -24.51 54.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 0.0 110.298 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 22.7 t -72.87 -61.42 1.82 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.484 1.115 . . . . 0.0 110.05 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 122' ' ' ILE . . . . . . . . . . . . . 2.2 mt -62.16 -58.31 8.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 109.35 179.955 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . 62.17 169.24 0.12 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 109.304 179.968 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 67.95 133.1 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.466 1.104 . . . . 0.0 110.266 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 3.9 t 62.18 89.74 0.08 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 110.012 179.961 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . 158.79 122.65 0.68 Allowed Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.481 1.113 . . . . 0.0 110.945 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.06 171.53 18.14 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.511 1.795 . . . . 0.0 110.998 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 128' ' ' SER . . . . . 0.445 ' O ' ' N ' ' A' ' 130' ' ' GLY . 6.6 t 63.72 149.69 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 109.997 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -62.41 80.03 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.458 1.099 . . . . 0.0 109.971 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 130' ' ' GLY . . . . . 0.445 ' N ' ' O ' ' A' ' 128' ' ' SER . . . . . . . . 0 CA--C 1.53 0.972 0 O-C-N 124.496 1.123 . . . . 0.0 110.986 179.947 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.975 0 N-CA-C 110.995 -0.842 . . . . 0.0 110.995 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 54.1 p -104.07 155.73 18.45 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.446 0.733 . . . . 0.0 109.985 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 99.2 p -173.99 167.68 4.24 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.558 1.161 . . . . 0.0 109.936 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 160.21 119.08 0.52 Allowed Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.517 1.136 . . . . 0.0 111.011 179.946 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' SER . . . . . 0.468 ' CB ' ' HB2' ' A' ' 13' ' ' SER . 3.5 m -169.07 -177.32 2.88 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.544 0.791 . . . . 0.0 110.011 -179.965 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -149.06 170.88 17.38 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.462 1.101 . . . . 0.0 109.996 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -76.29 123.62 6.92 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.5 1.125 . . . . 0.0 110.975 -179.967 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -171.23 170.84 5.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.548 0.793 . . . . 0.0 110.304 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 2.1 mp -59.2 114.32 2.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 1.119 . . . . 0.0 109.33 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 2.4 mtt-85 41.05 70.51 0.26 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.431 1.082 . . . . 0.0 110.288 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . 0.437 ' O ' ' N ' ' A' ' 14' ' ' SER . 11.0 t70 -78.25 155.82 30.05 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.518 1.137 . . . . 0.0 109.28 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' PHE . . . . . 0.404 ' CE1' ' CD1' ' A' ' 16' ' ' ILE . 23.9 t80 -42.05 -47.67 4.52 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.459 1.099 . . . . 0.0 110.999 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' SER . . . . . 0.468 ' HB2' ' CB ' ' A' ' 5' ' ' SER . 0.1 OUTLIER -67.57 -35.54 79.21 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.123 . . . . 0.0 109.967 -179.956 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' SER . . . . . 0.437 ' N ' ' O ' ' A' ' 11' ' ' ASP . 50.8 m -69.52 -35.21 75.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 109.98 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 41.0 mt -76.66 -47.67 28.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.518 1.136 . . . . 0.0 109.282 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' ILE . . . . . 0.453 ' CD1' HD13 ' A' ' 96' ' ' LEU . 0.5 OUTLIER -52.99 -66.91 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.494 1.121 . . . . 0.0 109.334 179.997 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' GLN . . . . . 0.41 ' C ' ' O ' ' A' ' 16' ' ' ILE . 17.6 mt-30 -37.94 -53.99 1.31 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.476 1.11 . . . . 0.0 110.259 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 90.7 m -56.99 -50.01 74.0 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 110.429 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 25.1 m -50.92 -53.22 34.65 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.448 1.092 . . . . 0.0 108.268 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 29.5 t -43.04 -66.36 0.38 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.118 . . . . 0.0 110.005 -179.959 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -42.45 -63.22 1.93 Allowed Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.485 1.115 . . . . 0.0 111.002 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 59.6 m-20 -41.18 -59.49 1.5 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 0.761 . . . . 0.0 109.291 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 41.6 mt -44.08 -62.54 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 109.338 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 57.5 mm-40 -42.29 -62.03 1.05 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 110.332 179.954 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -44.72 -57.36 3.74 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.508 1.13 . . . . 0.0 110.305 179.952 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.422 ' HA ' ' CG2' ' A' ' 60' ' ' THR . 18.3 mt -43.25 -56.25 0.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.096 . . . . 0.0 109.309 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -63.21 -35.42 80.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.129 . . . . 0.0 109.98 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' GLN . . . . . 0.443 ' O ' ' N ' ' A' ' 31' ' ' ALA . 2.3 mt-30 -63.15 -67.87 0.39 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 0.0 110.285 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -49.13 -39.12 27.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 0.0 109.303 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 1.7 m -64.25 -27.67 69.21 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.492 1.12 . . . . 0.0 110.435 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . 0.443 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -74.86 -37.53 62.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.139 . . . . 0.0 109.336 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' GLN . . . . . 0.407 ' NE2' ' HG ' ' A' ' 36' ' ' LEU . 0.9 OUTLIER -68.24 -40.7 81.9 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.479 1.112 . . . . 0.0 110.3 -179.993 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 12.5 mt -58.28 -37.48 63.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.248 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . 0.473 ' CG ' HG21 ' A' ' 110' ' ' VAL . 9.8 mtpt -79.06 -23.52 44.15 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 109.355 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 40.2 t-20 -82.88 -38.77 22.46 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.496 1.122 . . . . 0.0 109.308 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.468 ' HB2' ' CD2' ' A' ' 53' ' ' LEU . 15.8 mt -80.17 -14.15 58.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 0.0 109.315 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 4.4 ttm -65.5 -54.47 27.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.127 . . . . 0.0 111.013 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 13.8 t -58.86 -44.8 91.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 0.0 109.998 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 40.7 mt-30 -43.82 -67.92 0.24 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.51 1.131 . . . . 0.0 110.338 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 2.2 pp -62.13 -23.45 66.56 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.538 1.149 . . . . 0.0 109.286 179.96 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -87.15 43.51 3.22 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.501 1.126 . . . . 0.0 111.036 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 13.7 m -143.25 -50.21 0.33 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.475 0.75 . . . . 0.0 110.422 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -112.6 -168.41 1.32 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 109.243 -179.959 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -133.06 70.35 1.47 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.539 1.149 . . . . 0.0 110.337 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER 165.34 92.23 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.471 1.107 . . . . 0.0 109.245 180.0 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -170.78 92.74 0.18 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.124 . . . . 0.0 109.994 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 10.8 t -86.44 -31.98 21.1 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.533 1.146 . . . . 0.0 109.965 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.69 -38.49 55.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.432 1.083 . . . . 0.0 109.275 -179.962 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.569 ' CD2' ' N ' ' A' ' 49' ' ' LEU . 0.1 OUTLIER -73.77 -62.74 1.39 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.528 1.142 . . . . 0.0 109.264 -179.982 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 4.1 mt-30 -38.74 -41.5 0.72 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.482 1.114 . . . . 0.0 110.283 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 14.4 mm-40 -73.19 -43.08 61.96 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 110.294 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 52' ' ' ASN . . . . . 0.474 ' N ' ' O ' ' A' ' 49' ' ' LEU . 2.4 t-20 -55.58 -51.98 65.29 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.437 1.085 . . . . 0.0 109.284 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 53' ' ' LEU . . . . . 0.468 ' CD2' ' HB2' ' A' ' 36' ' ' LEU . 33.4 mt -43.74 -70.13 0.11 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.465 1.103 . . . . 0.0 109.304 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 2.6 mm-40 -40.86 -65.65 0.4 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.446 1.091 . . . . 0.0 110.262 -179.967 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -40.94 -51.35 3.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.529 1.143 . . . . 0.0 110.34 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 2.2 mt -55.09 -57.35 12.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.13 . . . . 0.0 109.27 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 42.4 mt-30 -48.06 -65.74 0.52 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 110.301 179.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 4.0 t60 -45.01 -54.33 6.72 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.462 1.101 . . . . 0.0 109.591 -179.959 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 36.3 t -46.13 -49.78 16.29 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.465 1.103 . . . . 0.0 110.004 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 60' ' ' THR . . . . . 0.559 HG21 ' CD2' ' A' ' 107' ' ' PHE . 99.1 m -70.23 -35.12 73.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.541 1.151 . . . . 0.0 110.367 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 3.8 t30 -51.49 -56.7 11.89 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.56 1.162 . . . . 0.0 109.326 -179.967 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 62' ' ' GLN . . . . . 0.417 ' O ' ' C ' ' A' ' 63' ' ' LEU . 1.6 mm-40 -55.22 -62.47 1.65 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.465 1.103 . . . . 0.0 110.303 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 63' ' ' LEU . . . . . 0.417 ' C ' ' O ' ' A' ' 62' ' ' GLN . 9.0 mt -38.53 -61.11 0.74 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.491 1.119 . . . . 0.0 109.275 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -42.78 -57.57 2.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 109.316 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -42.0 -55.0 3.32 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.466 1.104 . . . . 0.0 109.307 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -59.5 -46.21 89.48 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 110.294 179.96 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 1.3 m -50.7 -57.29 8.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.122 . . . . 0.0 110.426 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 14.5 t-20 -54.27 -42.18 69.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.305 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -60.92 -44.52 97.07 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.479 1.112 . . . . 0.0 110.258 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 66.7 mt -65.83 -50.25 65.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 109.307 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 97.0 mt -52.17 -22.05 3.92 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.51 1.131 . . . . 0.0 109.297 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 9.8 mtpp -87.48 -40.13 14.59 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 0.0 109.277 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 73' ' ' GLU . . . . . . . . . . . . . 5.7 pt-20 -73.14 -23.71 60.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 0.0 110.304 180.0 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 74' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -59.76 -69.3 0.22 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.519 1.137 . . . . 0.0 109.322 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -55.33 -28.54 50.57 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.467 1.105 . . . . 0.0 110.983 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 1.4 t -54.9 -41.75 71.32 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 0.778 . . . . 0.0 109.996 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 61.2 mt -43.02 157.42 0.24 Allowed Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.508 1.13 . . . . 0.0 109.342 179.961 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 173.96 13.61 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.483 1.78 . . . . 0.0 111.024 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.1 mt -116.29 146.88 38.3 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.542 1.152 . . . . 0.0 109.276 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 143.51 29.04 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.507 1.793 . . . . 0.0 110.992 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 2.3 mp -49.14 -26.65 2.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 109.328 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -91.95 147.1 23.22 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.526 1.141 . . . . 0.0 110.036 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 83' ' ' THR . . . . . 0.434 ' O ' ' N ' ' A' ' 86' ' ' GLN . 68.9 m -82.22 -42.75 18.54 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.476 1.11 . . . . 0.0 110.393 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -41.05 -41.45 1.71 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.996 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 31.6 mm-40 -77.73 -38.38 47.22 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 110.339 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 86' ' ' GLN . . . . . 0.434 ' N ' ' O ' ' A' ' 83' ' ' THR . 58.0 mt-30 -49.17 -44.25 42.7 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.472 1.107 . . . . 0.0 110.241 -179.957 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 13.0 mmm-85 -69.48 -64.35 0.89 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 110.3 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 4.0 mt-30 -42.05 -29.89 0.25 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 110.345 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 13.3 mt-30 -76.45 -69.78 0.49 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.49 1.119 . . . . 0.0 110.305 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 90' ' ' ARG . . . . . 0.5 ' O ' ' CG ' ' A' ' 94' ' ' GLU . 3.4 ptt180 -51.9 -35.48 45.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.132 . . . . 0.0 110.269 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 89.5 mt -59.78 -32.5 70.67 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 1.115 . . . . 0.0 109.303 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -76.38 -59.54 2.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 110.291 -180.0 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -57.39 -38.71 74.7 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 0.0 109.317 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 94' ' ' GLU . . . . . 0.5 ' CG ' ' O ' ' A' ' 90' ' ' ARG . 3.9 mm-40 -52.96 -51.11 62.58 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.527 1.142 . . . . 0.0 110.311 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -61.9 -37.84 86.14 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.445 1.09 . . . . 0.0 110.331 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 96' ' ' LEU . . . . . 0.453 HD13 ' CD1' ' A' ' 16' ' ' ILE . 30.4 mt -56.21 -46.94 79.27 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.462 1.101 . . . . 0.0 109.254 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -57.49 -53.34 59.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.102 . . . . 0.0 111.018 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -62.07 -61.12 2.7 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 0.0 109.29 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 23.3 m-20 -39.66 -53.46 2.16 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.522 1.138 . . . . 0.0 109.293 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 10.5 t80 -54.34 -58.1 8.69 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 0.0 111.001 179.961 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 101' ' ' SER . . . . . 0.543 ' O ' ' N ' ' A' ' 105' ' ' ASN . 0.0 OUTLIER -41.44 -69.75 0.13 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.487 1.117 . . . . 0.0 110.002 -179.999 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 102' ' ' ALA . . . . . 0.459 ' C ' ' O ' ' A' ' 101' ' ' SER . . . -35.89 -42.34 0.27 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.54 1.15 . . . . 0.0 109.259 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -75.07 -50.67 15.66 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.483 1.114 . . . . 0.0 109.284 -179.959 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . 0.481 HD22 ' CG ' ' A' ' 108' ' ' GLN . 0.2 OUTLIER -57.59 -56.49 21.24 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 0.0 109.266 -179.973 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 105' ' ' ASN . . . . . 0.543 ' N ' ' O ' ' A' ' 101' ' ' SER . 24.7 t-20 -43.8 -46.6 7.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 0.0 109.271 -179.951 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 2.6 m-20 -54.35 -49.2 70.34 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.465 1.103 . . . . 0.0 109.318 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 107' ' ' PHE . . . . . 0.559 ' CD2' HG21 ' A' ' 60' ' ' THR . 7.2 t80 -59.55 -37.48 78.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.135 . . . . 0.0 110.987 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 108' ' ' GLN . . . . . 0.481 ' CG ' HD22 ' A' ' 104' ' ' LEU . 3.7 mt-30 -61.74 -54.6 40.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.447 1.092 . . . . 0.0 110.285 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -57.99 -23.92 55.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 109.303 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 110' ' ' VAL . . . . . 0.473 HG21 ' CG ' ' A' ' 34' ' ' LYS . 9.8 t -86.16 -29.67 6.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 109.307 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 1.5 pt20 -73.21 -34.47 65.95 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 110.275 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -80.95 -20.84 41.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 110.297 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -88.97 -29.67 19.36 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.472 1.108 . . . . 0.0 110.26 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 114' ' ' VAL . . . . . 0.443 ' CG2' ' O ' ' A' ' 110' ' ' VAL . 31.1 t -70.21 -53.55 22.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.452 1.095 . . . . 0.0 109.281 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 44.3 m -55.54 -30.95 61.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 110.021 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 -79.59 -35.31 39.85 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 0.0 110.279 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -64.46 -43.02 95.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.559 1.162 . . . . 0.0 109.343 179.95 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 5.8 mm-40 -71.1 -22.5 62.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 110.311 179.96 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 11.8 tttt -66.0 -64.7 0.8 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.123 . . . . 0.0 109.317 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 16.7 mt-10 -44.9 -47.71 11.21 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 0.0 110.314 179.943 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 3.3 t -42.9 -61.11 1.36 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.536 1.148 . . . . 0.0 109.952 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 122' ' ' ILE . . . . . . . . . . . . . 2.3 mp -75.12 -66.73 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 0.0 109.312 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -45.52 168.27 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 0.0 109.308 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 7.9 mtm-85 -38.67 136.83 0.68 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.542 1.151 . . . . 0.0 110.281 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 17.1 t -177.86 144.23 0.35 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.455 1.097 . . . . 0.0 110.002 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . -69.89 123.21 12.64 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.44 1.087 . . . . 0.0 111.013 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 178.56 7.11 Favored 'Trans proline' 0 C--N 1.359 1.114 0 O-C-N 124.521 1.801 . . . . 0.0 110.988 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -102.02 80.26 1.98 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.126 . . . . 0.0 110.031 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 5.3 t 73.06 92.47 0.08 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.522 1.139 . . . . 0.0 109.991 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.994 0 O-C-N 124.536 1.148 . . . . 0.0 110.989 179.986 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.999 0 N-CA-C 110.973 -0.851 . . . . 0.0 110.973 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 3.7 m -57.44 167.64 0.95 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 0.741 . . . . 0.0 109.991 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 21.4 t -127.6 142.96 51.22 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 109.984 -179.959 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -135.95 -167.23 11.2 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.504 1.127 . . . . 0.0 110.973 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 27.2 t -163.63 135.71 5.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.513 0.773 . . . . 0.0 109.972 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 176.32 -59.57 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.971 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -134.85 -158.97 8.56 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.519 1.137 . . . . 0.0 110.982 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 11.2 tt0 -124.54 65.32 1.09 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.43 0.723 . . . . 0.0 110.264 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 2.1 mm? -97.59 122.48 40.71 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.553 1.158 . . . . 0.0 109.288 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 4.0 mtt-85 -69.31 73.39 0.33 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.508 1.13 . . . . 0.0 110.322 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . 0.416 ' O ' ' N ' ' A' ' 14' ' ' SER . 1.3 m-20 -86.11 154.29 21.48 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.585 1.178 . . . . 0.0 109.267 -179.965 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' PHE . . . . . 0.561 ' CE1' HD11 ' A' ' 16' ' ' ILE . 34.9 t80 -43.9 -46.91 8.28 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.126 . . . . 0.0 110.958 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -66.55 -33.14 75.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 110.013 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' SER . . . . . 0.416 ' N ' ' O ' ' A' ' 11' ' ' ASP . 27.3 m -73.43 -40.6 64.11 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 110.037 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 36.3 mt -71.08 -48.0 58.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.1 . . . . 0.0 109.299 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' ILE . . . . . 0.561 HD11 ' CE1' ' A' ' 12' ' ' PHE . 0.5 OUTLIER -52.96 -66.36 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 109.342 179.955 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 1.6 mt-30 -40.11 -45.74 2.04 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 110.303 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 63.2 m -64.66 -46.83 80.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.108 . . . . 0.0 110.4 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 40.9 m -52.4 -51.74 57.45 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.131 . . . . 0.0 108.332 179.969 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 5.2 t -51.0 -58.67 5.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 110.025 179.953 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -47.68 -62.97 3.73 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.484 1.115 . . . . 0.0 111.012 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 32.1 m-20 -40.92 -57.67 1.91 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 0.746 . . . . 0.0 109.296 179.944 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . 0.409 HD12 ' N ' ' A' ' 100' ' ' PHE . 54.9 mt -44.33 -62.33 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 0.0 109.284 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 84.4 mm-40 -40.35 -62.62 0.73 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.572 1.17 . . . . 0.0 110.321 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' ARG . . . . . . . . . . . . . 2.1 mpt_? -46.4 -54.73 8.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.14 . . . . 0.0 110.303 179.966 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 59.2 mt -45.01 -54.72 1.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.138 . . . . 0.0 109.281 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -65.99 -37.38 85.79 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.548 1.155 . . . . 0.0 110.047 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' GLN . . . . . 0.419 ' O ' ' N ' ' A' ' 31' ' ' ALA . 4.1 mt-30 -61.02 -64.25 1.02 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.118 . . . . 0.0 110.301 179.964 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -49.52 -38.37 30.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 109.282 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' THR . . . . . 0.46 ' CG2' HG21 ' A' ' 110' ' ' VAL . 1.4 m -64.05 -27.48 69.14 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.444 1.09 . . . . 0.0 110.397 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . 0.419 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -75.58 -41.91 53.39 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.495 1.122 . . . . 0.0 109.327 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' GLN . . . . . 0.466 ' O ' ' N ' ' A' ' 36' ' ' LEU . 0.8 OUTLIER -63.24 -43.9 96.73 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.138 . . . . 0.0 110.31 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.467 ' CG2' ' HE3' ' A' ' 37' ' ' MET . 10.6 mt -53.46 -41.41 45.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.434 1.084 . . . . 0.0 109.295 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . 0.448 ' HE2' ' CG2' ' A' ' 110' ' ' VAL . 23.8 mttm -74.94 -31.47 61.51 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.13 . . . . 0.0 109.283 -179.954 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 9.3 t-20 -74.14 -30.88 62.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.461 1.101 . . . . 0.0 109.263 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.466 ' N ' ' O ' ' A' ' 32' ' ' GLN . 14.2 mt -87.6 -30.47 20.46 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.488 1.117 . . . . 0.0 109.305 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 37' ' ' MET . . . . . 0.467 ' HE3' ' CG2' ' A' ' 33' ' ' ILE . 1.0 OUTLIER -50.96 -36.11 37.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.439 1.087 . . . . 0.0 110.985 -179.994 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 38' ' ' SER . . . . . 0.422 ' O ' ' N ' ' A' ' 41' ' ' GLY . 0.3 OUTLIER -50.89 -48.81 60.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.136 . . . . 0.0 109.965 -179.936 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 1.2 mp0 -41.13 -57.27 2.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 110.301 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.1 mt -42.72 -40.67 2.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 109.273 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . 0.422 ' N ' ' O ' ' A' ' 38' ' ' SER . . . -72.14 68.73 1.1 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.46 1.1 . . . . 0.0 110.996 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 42' ' ' THR . . . . . 0.443 ' O ' ' CB ' ' A' ' 43' ' ' LYS . 0.6 OUTLIER -172.97 -46.89 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.455 0.739 . . . . 0.0 110.389 -179.991 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . 0.443 ' CB ' ' O ' ' A' ' 42' ' ' THR . 2.4 tttt 83.16 94.73 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 0.0 109.28 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -171.52 155.02 3.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.12 . . . . 0.0 110.255 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 29.8 m-20 -55.33 111.79 0.95 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 0.0 109.283 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 46' ' ' SER . . . . . 0.424 ' CB ' ' HG ' ' A' ' 49' ' ' LEU . 0.3 OUTLIER -157.27 82.11 0.91 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 110.032 179.961 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 81.8 p -87.94 -34.27 18.17 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.466 1.104 . . . . 0.0 109.97 -179.956 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 4.0 mmtt -56.29 -30.58 62.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 109.27 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.52 ' CD2' ' N ' ' A' ' 49' ' ' LEU . 0.1 OUTLIER -79.17 -64.91 1.08 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.136 . . . . 0.0 109.304 -179.976 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 50' ' ' GLN . . . . . 0.41 ' C ' ' O ' ' A' ' 49' ' ' LEU . 21.7 mt-30 -38.36 -33.91 0.11 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.503 1.127 . . . . 0.0 110.318 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 1.9 mm-40 -69.36 -50.65 44.27 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.436 1.085 . . . . 0.0 110.329 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 52' ' ' ASN . . . . . 0.491 ' O ' ' N ' ' A' ' 56' ' ' LEU . 1.1 t-20 -52.79 -56.91 12.27 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.489 1.118 . . . . 0.0 109.317 179.946 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 53' ' ' LEU . . . . . 0.42 ' C ' ' O ' ' A' ' 52' ' ' ASN . 26.0 mt -38.9 -49.73 1.68 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.298 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 28.9 mt-30 -71.68 -38.38 70.63 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 1.13 . . . . 0.0 110.272 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . 0.452 ' N ' ' O ' ' A' ' 52' ' ' ASN . 1.1 pt20 -68.76 -16.2 63.73 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 110.291 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . 0.491 ' N ' ' O ' ' A' ' 52' ' ' ASN . 2.6 mt -89.48 -46.82 8.42 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 109.28 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 67.5 mt-30 -61.03 -44.59 97.17 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 110.296 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 19.1 t60 -59.96 -61.24 2.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.139 . . . . 0.0 109.576 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -42.95 -50.7 5.8 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.489 1.118 . . . . 0.0 110.031 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 60' ' ' THR . . . . . . . . . . . . . 94.0 m -63.03 -50.69 69.67 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 110.382 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 8.5 t-20 -44.05 -55.25 4.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.551 1.157 . . . . 0.0 109.28 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 62' ' ' GLN . . . . . 0.415 ' O ' ' C ' ' A' ' 63' ' ' LEU . 2.0 mm100 -57.05 -62.03 2.04 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 0.0 110.332 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 63' ' ' LEU . . . . . 0.415 ' C ' ' O ' ' A' ' 62' ' ' GLN . 12.5 mt -38.39 -59.49 0.89 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.299 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -45.46 -56.94 4.49 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.134 . . . . 0.0 109.298 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.45 -54.62 3.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 0.0 109.311 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 -59.52 -47.47 85.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 110.314 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 1.4 m -47.91 -58.12 4.81 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.486 1.116 . . . . 0.0 110.406 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 3.8 t-20 -53.79 -40.58 66.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.542 1.151 . . . . 0.0 109.322 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 4.8 mm-40 -63.2 -44.88 94.1 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.535 1.147 . . . . 0.0 110.292 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 71.3 mt -66.84 -49.69 64.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.138 . . . . 0.0 109.294 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 20.8 mt -52.14 -21.79 3.61 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 109.304 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 5.7 mtpm? -87.6 -41.48 13.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 0.0 109.324 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 73' ' ' GLU . . . . . . . . . . . . . 6.3 pt-20 -72.22 -26.35 62.0 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.513 1.133 . . . . 0.0 110.298 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 74' ' ' LEU . . . . . 0.496 ' CD2' ' CD2' ' A' ' 12' ' ' PHE . 0.4 OUTLIER -59.94 -67.22 0.41 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 0.0 109.294 -180.0 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -59.24 -21.5 53.69 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.516 1.135 . . . . 0.0 111.039 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -63.74 -38.55 91.53 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.49 0.759 . . . . 0.0 110.014 179.946 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 50.5 mt -48.45 157.12 0.73 Allowed Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.564 1.165 . . . . 0.0 109.357 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 78' ' ' PRO . . . . . 0.481 ' C ' ' CD2' ' A' ' 79' ' ' LEU . 18.3 Cg_endo -74.98 171.41 18.37 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.531 1.806 . . . . 0.0 111.0 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 79' ' ' LEU . . . . . 0.617 ' CD2' ' N ' ' A' ' 79' ' ' LEU . 0.2 OUTLIER -106.46 146.19 32.52 Favored Pre-proline 0 C--N 1.324 -0.529 0 O-C-N 124.485 1.115 . . . . 0.0 109.281 -179.999 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 165.89 30.37 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.481 1.78 . . . . 0.0 110.979 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 81' ' ' LEU . . . . . 0.421 HD21 ' N ' ' A' ' 81' ' ' LEU . 0.2 OUTLIER -69.6 -31.96 70.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 109.293 -179.996 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -81.31 125.95 30.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.561 1.163 . . . . 0.0 109.972 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 22.3 m -66.84 -37.35 84.31 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.466 1.104 . . . . 0.0 110.369 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -50.67 -32.0 17.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.555 1.16 . . . . 0.0 109.96 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -84.87 -40.71 16.76 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.456 1.098 . . . . 0.0 110.307 -179.974 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 70.8 mt-30 -47.78 -51.94 20.57 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.139 . . . . 0.0 110.345 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.35 -57.09 10.33 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.129 . . . . 0.0 110.276 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 88' ' ' GLN . . . . . 0.46 ' O ' ' CG ' ' A' ' 92' ' ' GLN . 79.2 mm-40 -47.05 -35.44 6.87 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.491 1.12 . . . . 0.0 110.272 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 15.4 mt-30 -66.05 -68.8 0.34 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 110.355 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 10.3 ptm180 -52.54 -38.69 60.27 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 110.338 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 65.1 mt -60.8 -42.89 98.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.135 . . . . 0.0 109.272 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . 0.46 ' CG ' ' O ' ' A' ' 88' ' ' GLN . 0.0 OUTLIER -61.96 -39.51 92.38 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.125 . . . . 0.0 110.288 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 2.3 ttpt -71.59 -43.44 66.26 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.588 1.18 . . . . 0.0 109.296 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 31.0 mm-40 -47.85 -48.46 30.95 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 110.296 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -65.98 -48.42 71.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 0.0 110.324 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 96' ' ' LEU . . . . . 0.402 ' CD1' HD13 ' A' ' 16' ' ' ILE . 53.6 mt -47.07 -49.45 21.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 0.0 109.311 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 63.1 mmm -56.8 -59.38 5.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 110.999 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -53.11 -41.34 64.91 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.468 1.105 . . . . 0.0 109.28 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 75.2 m-20 -58.95 -65.56 0.65 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 0.0 109.322 -179.956 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 100' ' ' PHE . . . . . 0.409 ' N ' HD12 ' A' ' 23' ' ' ILE . 32.3 t80 -44.19 -42.36 6.41 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.525 1.141 . . . . 0.0 110.995 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 101' ' ' SER . . . . . 0.426 ' O ' ' N ' ' A' ' 104' ' ' LEU . 0.0 OUTLIER -57.03 -62.28 1.86 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.138 . . . . 0.0 109.94 -179.977 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -43.32 -40.72 3.71 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.111 . . . . 0.0 109.319 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -73.15 -41.53 63.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.101 . . . . 0.0 109.316 179.971 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . 0.426 ' N ' ' O ' ' A' ' 101' ' ' SER . 7.9 tp -59.15 -60.17 4.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 109.275 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 21.4 t-20 -41.16 -46.04 2.96 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.483 1.114 . . . . 0.0 109.335 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 1.4 m-20 -51.46 -60.28 3.31 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.489 1.118 . . . . 0.0 109.295 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 107' ' ' PHE . . . . . . . . . . . . . 6.6 t80 -47.61 -43.87 26.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 111.03 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 108' ' ' GLN . . . . . 0.43 ' O ' ' N ' ' A' ' 111' ' ' GLN . 21.1 mt-30 -57.09 -64.88 0.73 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.549 1.155 . . . . 0.0 110.289 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -47.25 -25.64 1.0 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.565 1.166 . . . . 0.0 109.306 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 110' ' ' VAL . . . . . 0.463 ' O ' ' CG2' ' A' ' 114' ' ' VAL . 25.0 t -83.08 -41.16 16.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.465 1.103 . . . . 0.0 109.291 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 111' ' ' GLN . . . . . 0.43 ' N ' ' O ' ' A' ' 108' ' ' GLN . 1.9 pt20 -56.69 -38.07 71.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 0.0 110.323 -179.952 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 1.6 tmm_? -70.7 -59.69 2.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.571 1.169 . . . . 0.0 110.316 179.943 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -49.26 -46.32 46.07 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.493 1.121 . . . . 0.0 110.278 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 114' ' ' VAL . . . . . 0.463 ' CG2' ' O ' ' A' ' 110' ' ' VAL . 71.3 t -54.2 -48.21 66.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.343 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 25.4 m -56.75 -40.37 75.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 109.978 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -72.87 -34.54 66.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.474 1.109 . . . . 0.0 110.286 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 9.2 mmtm -65.14 -42.44 93.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.449 1.093 . . . . 0.0 109.298 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 3.6 mm-40 -73.63 -21.25 60.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 0.0 110.307 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.73 -64.3 0.93 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 109.318 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 3.2 mt-10 -43.57 -41.73 4.7 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.487 1.117 . . . . 0.0 110.289 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.87 -66.24 0.42 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.557 1.161 . . . . 0.0 109.975 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 122' ' ' ILE . . . . . . . . . . . . . 2.3 mt -60.5 -57.79 10.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.479 1.112 . . . . 0.0 109.306 -179.957 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -42.6 151.95 0.11 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 2.1 mtt180 -90.74 153.0 20.59 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.5 1.125 . . . . 0.0 110.298 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 10.4 m 68.02 141.41 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.456 1.098 . . . . 0.0 110.028 -179.98 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . 162.39 162.71 13.81 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.504 1.128 . . . . 0.0 111.007 -179.98 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 55.81 4.05 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.507 1.793 . . . . 0.0 111.032 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 62.7 m -126.57 -58.89 1.31 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 110.066 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 65.46 115.87 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 0.0 109.956 179.937 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.011 0 O-C-N 124.469 1.106 . . . . 0.0 111.018 179.983 . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.027 0 N-CA-C 110.992 -0.843 . . . . 0.0 110.992 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 54.93 168.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.454 0.738 . . . . 0.0 110.02 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -95.54 78.84 3.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.112 . . . . 0.0 110.027 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 142.19 73.3 0.03 OUTLIER Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.523 1.139 . . . . 0.0 110.998 -179.974 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 19.7 m -98.94 154.1 18.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 0.766 . . . . 0.0 110.005 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 6.3 m -96.67 58.91 1.72 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 110.017 179.96 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 43.12 90.82 0.01 OUTLIER Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.488 1.118 . . . . 0.0 111.028 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -144.76 121.09 10.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.597 0.822 . . . . 0.0 110.273 -179.957 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -170.89 -170.47 0.88 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.525 1.14 . . . . 0.0 109.303 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -129.69 50.79 2.13 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.133 . . . . 0.0 110.294 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . 0.406 ' O ' ' C ' ' A' ' 12' ' ' PHE . 4.0 t70 -95.81 160.55 14.42 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.527 1.142 . . . . 0.0 109.293 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' PHE . . . . . 0.623 ' CD2' ' CD2' ' A' ' 74' ' ' LEU . 22.6 t80 -36.86 -46.61 0.63 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 110.969 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' SER . . . . . 0.409 ' O ' ' C ' ' A' ' 14' ' ' SER . 0.1 OUTLIER -63.82 -68.86 0.31 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.122 . . . . 0.0 109.974 -179.931 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' SER . . . . . 0.409 ' C ' ' O ' ' A' ' 13' ' ' SER . 37.1 m -38.82 -45.23 1.13 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 109.987 179.958 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . 0.418 ' O ' ' C ' ' A' ' 16' ' ' ILE . 20.1 mt -67.02 -66.1 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 109.298 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' ILE . . . . . 0.499 HD13 ' CE1' ' A' ' 12' ' ' PHE . 0.6 OUTLIER -37.9 -62.91 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.5 1.125 . . . . 0.0 109.312 179.962 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' GLN . . . . . 0.411 ' C ' ' O ' ' A' ' 16' ' ' ILE . 29.1 mt-30 -37.85 -48.45 1.13 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 0.0 110.307 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 57.3 m -64.67 -44.09 91.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 110.397 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . 0.459 ' N ' ' O ' ' A' ' 16' ' ' ILE . 24.7 m -53.19 -62.35 1.71 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.124 . . . . 0.0 108.291 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 46.8 t -46.19 -58.76 3.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 109.999 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -49.91 -58.0 9.12 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.469 1.106 . . . . 0.0 110.996 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 97.2 m-20 -43.35 -56.81 3.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.48 0.753 . . . . 0.0 109.286 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . 0.401 HD12 ' N ' ' A' ' 100' ' ' PHE . 43.3 mt -43.31 -60.53 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 2.6 mm-40 -42.3 -62.2 1.01 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 110.307 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' ARG . . . . . . . . . . . . . 1.7 mpt_? -46.77 -53.65 11.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 110.321 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 91.2 mt -46.38 -54.6 1.98 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.449 1.093 . . . . 0.0 109.303 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 9.0 t -64.99 -32.72 74.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.129 . . . . 0.0 110.024 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' GLN . . . . . 0.411 ' O ' ' N ' ' A' ' 31' ' ' ALA . 4.6 mt-30 -64.82 -68.22 0.38 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.523 1.139 . . . . 0.0 110.296 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -47.9 -42.97 28.34 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 109.273 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' THR . . . . . 0.47 HG21 ' CE ' ' A' ' 34' ' ' LYS . 1.8 m -59.97 -32.41 70.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.135 . . . . 0.0 110.379 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . 0.411 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -68.49 -42.95 77.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 109.305 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 32' ' ' GLN . . . . . 0.429 ' O ' ' N ' ' A' ' 35' ' ' ASN . 0.5 OUTLIER -60.58 -50.95 71.47 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.544 1.153 . . . . 0.0 110.279 179.986 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.452 HG22 ' CG1' ' A' ' 110' ' ' VAL . 5.2 mt -49.49 -36.61 10.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.12 . . . . 0.0 109.301 -179.966 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . 0.47 ' CE ' HG21 ' A' ' 30' ' ' THR . 23.0 mtmt -74.11 -31.2 62.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.55 1.156 . . . . 0.0 109.292 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . 0.429 ' N ' ' O ' ' A' ' 32' ' ' GLN . 64.5 t30 -76.37 -44.98 33.92 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.513 1.133 . . . . 0.0 109.304 -179.947 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.459 ' HB2' ' CD2' ' A' ' 53' ' ' LEU . 8.3 mt -72.41 -13.58 61.49 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.46 1.1 . . . . 0.0 109.313 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 2.4 ttm -65.64 -65.12 0.72 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 0.0 110.981 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -55.69 -28.59 56.45 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.989 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 32.5 mt-30 -57.69 -57.4 12.9 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.438 1.086 . . . . 0.0 110.337 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.5 pp -74.47 -12.31 60.46 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 109.322 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -77.7 -37.84 29.29 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.478 1.111 . . . . 0.0 111.005 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 9.4 p -95.07 6.39 49.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 0.745 . . . . 0.0 110.35 -179.945 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 5.0 mmtt -159.53 80.51 0.74 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.134 . . . . 0.0 109.289 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 84.7 mt-30 -68.19 77.59 0.24 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.452 1.095 . . . . 0.0 110.31 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 1.4 t0 172.78 102.62 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.52 1.137 . . . . 0.0 109.301 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 169.92 121.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.527 1.142 . . . . 0.0 110.004 179.952 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -88.53 -57.09 3.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.127 . . . . 0.0 109.974 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.61 -59.82 1.28 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 109.339 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.439 ' O ' ' N ' ' A' ' 52' ' ' ASN . 0.1 OUTLIER -40.28 -65.84 0.37 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.44 1.087 . . . . 0.0 109.244 -179.996 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 50' ' ' GLN . . . . . 0.409 ' HA ' ' CD1' ' A' ' 53' ' ' LEU . 24.7 mt-30 -44.6 -47.64 10.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 110.308 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -55.61 -31.5 62.32 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.515 1.135 . . . . 0.0 110.284 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 52' ' ' ASN . . . . . 0.439 ' N ' ' O ' ' A' ' 49' ' ' LEU . 4.6 t-20 -72.91 -43.36 62.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 109.293 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 53' ' ' LEU . . . . . 0.459 ' CD2' ' HB2' ' A' ' 36' ' ' LEU . 18.5 mt -52.27 -64.48 0.8 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.148 . . . . 0.0 109.307 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 5.2 mt-30 -45.44 -64.62 0.68 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.435 1.085 . . . . 0.0 110.327 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -42.47 -52.95 4.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 0.0 110.313 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 4.1 mt -52.39 -46.18 66.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.138 . . . . 0.0 109.282 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 57.1 mt-30 -61.59 -62.87 1.51 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.466 1.104 . . . . 0.0 110.267 -179.972 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 3.2 t-160 -42.09 -62.1 1.01 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.568 1.168 . . . . 0.0 109.61 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 4.2 t -41.54 -52.42 3.71 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 110.01 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 60' ' ' THR . . . . . . . . . . . . . 99.3 m -62.51 -41.03 98.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 110.395 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 3.0 t-20 -49.55 -64.27 0.86 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.135 . . . . 0.0 109.3 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 62' ' ' GLN . . . . . 0.429 ' O ' ' C ' ' A' ' 63' ' ' LEU . 2.0 mt-30 -51.81 -58.37 6.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.528 1.142 . . . . 0.0 110.274 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 63' ' ' LEU . . . . . 0.429 ' C ' ' O ' ' A' ' 62' ' ' GLN . 10.4 mt -38.38 -53.41 1.52 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.124 . . . . 0.0 109.331 -180.0 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -57.89 -50.92 71.7 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.519 1.137 . . . . 0.0 109.29 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 9.8 mtmt -47.1 -44.22 21.08 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.115 . . . . 0.0 109.341 179.939 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 47.3 mt-10 -67.3 -48.31 68.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 0.0 110.303 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 1.5 m -43.92 -58.9 2.52 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.459 1.099 . . . . 0.0 110.4 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 55.1 t30 -54.17 -56.95 13.26 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 109.248 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 5.9 mm-40 -51.35 -36.71 44.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 110.258 -179.965 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . 0.516 ' CD2' ' OE2' ' A' ' 73' ' ' GLU . 28.6 mt -71.58 -51.56 22.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.301 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 71' ' ' LEU . . . . . 0.461 ' CD1' ' HE3' ' A' ' 97' ' ' MET . 56.2 mt -55.16 -19.14 6.99 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.469 1.106 . . . . 0.0 109.339 179.953 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 5.1 mtpp -83.74 -48.24 10.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.46 1.1 . . . . 0.0 109.272 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 73' ' ' GLU . . . . . 0.516 ' OE2' ' CD2' ' A' ' 70' ' ' LEU . 2.8 pt-20 -65.09 -29.96 70.87 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.536 1.147 . . . . 0.0 110.318 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 74' ' ' LEU . . . . . 0.623 ' CD2' ' CD2' ' A' ' 12' ' ' PHE . 1.6 mt -58.26 -69.98 0.16 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 109.325 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -50.11 -29.11 14.48 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.505 1.128 . . . . 0.0 111.0 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -61.5 -38.44 87.33 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.494 0.761 . . . . 0.0 109.998 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 55.4 mt -51.59 156.84 2.06 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 0.0 109.278 -179.951 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 -178.97 4.55 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.453 1.765 . . . . 0.0 110.976 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.1 mt -113.12 150.36 42.84 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.12 . . . . 0.0 109.288 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 167.14 27.7 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.513 1.796 . . . . 0.0 111.006 179.965 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.6 -32.69 71.57 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.496 1.122 . . . . 0.0 109.321 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -82.99 131.98 35.16 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.121 . . . . 0.0 110.005 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 90.4 m -71.42 -29.44 64.91 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.477 1.111 . . . . 0.0 110.411 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 84' ' ' SER . . . . . 0.48 ' O ' ' CG ' ' A' ' 88' ' ' GLN . 48.7 m -57.74 -29.32 64.68 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.483 1.114 . . . . 0.0 109.983 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 50.2 mm-40 -88.68 -31.11 18.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 110.329 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 81.2 mt-30 -53.45 -63.45 1.14 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 110.316 179.955 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 87' ' ' ARG . . . . . 0.425 ' CG ' ' N ' ' A' ' 88' ' ' GLN . 3.2 ptm180 -58.29 -50.81 72.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.133 . . . . 0.0 110.254 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 88' ' ' GLN . . . . . 0.48 ' CG ' ' O ' ' A' ' 84' ' ' SER . 57.8 mm-40 -49.83 -32.9 15.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 110.326 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 89' ' ' GLN . . . . . 0.448 ' HG2' ' CZ ' ' A' ' 12' ' ' PHE . 3.1 mt-30 -68.33 -68.05 0.42 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.106 . . . . 0.0 110.294 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 4.3 ptm85 -53.51 -38.75 64.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.456 1.097 . . . . 0.0 110.326 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 63.8 mt -56.96 -49.47 75.59 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.508 1.13 . . . . 0.0 109.247 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 12.3 mm100 -54.99 -53.94 49.29 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 110.298 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.49 -50.17 70.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 109.333 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 11.3 mm-40 -47.48 -54.36 11.72 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.119 . . . . 0.0 110.291 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.15 -48.62 80.97 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.132 . . . . 0.0 110.318 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 96' ' ' LEU . . . . . 0.45 ' CD1' HD12 ' A' ' 16' ' ' ILE . 1.1 mt -53.5 -45.72 69.79 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.474 1.109 . . . . 0.0 109.329 179.996 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 97' ' ' MET . . . . . 0.461 ' HE3' ' CD1' ' A' ' 71' ' ' LEU . 0.8 OUTLIER -57.95 -40.82 81.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.551 1.157 . . . . 0.0 111.038 179.99 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -71.4 -55.43 7.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 0.0 109.278 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 65.2 m-20 -50.11 -47.8 53.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 109.269 -179.967 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 100' ' ' PHE . . . . . 0.401 ' N ' HD12 ' A' ' 23' ' ' ILE . 10.5 t80 -58.28 -41.67 84.85 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.098 . . . . 0.0 110.976 -179.952 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 101' ' ' SER . . . . . 0.414 ' O ' ' N ' ' A' ' 104' ' ' LEU . 0.1 OUTLIER -59.26 -58.86 6.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.559 1.162 . . . . 0.0 109.979 -179.992 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -45.82 -38.56 7.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 109.322 -179.953 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -75.2 -37.91 60.99 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.464 1.102 . . . . 0.0 109.304 179.948 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . 0.414 ' N ' ' O ' ' A' ' 101' ' ' SER . 8.9 tp -64.54 -61.58 2.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 1.098 . . . . 0.0 109.335 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 45.4 t-20 -40.28 -39.66 0.99 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 109.329 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 1.3 m-20 -57.84 -61.79 2.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.111 . . . . 0.0 109.288 179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 107' ' ' PHE . . . . . 0.447 ' O ' ' N ' ' A' ' 111' ' ' GLN . 4.8 t80 -46.95 -45.46 20.76 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 110.993 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 108' ' ' GLN . . . . . 0.445 ' O ' ' N ' ' A' ' 111' ' ' GLN . 13.3 mt-30 -55.19 -63.91 1.01 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.125 . . . . 0.0 110.302 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -48.61 -25.36 1.71 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.474 1.109 . . . . 0.0 109.293 179.954 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 110' ' ' VAL . . . . . 0.469 ' CG2' ' HE2' ' A' ' 34' ' ' LYS . 33.4 t -84.92 -35.84 10.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 0.0 109.323 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 111' ' ' GLN . . . . . 0.447 ' N ' ' O ' ' A' ' 107' ' ' PHE . 2.1 pt20 -68.11 -35.08 77.55 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.111 . . . . 0.0 110.267 -179.957 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.24 -22.12 45.24 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 110.32 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -85.88 -23.25 27.13 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.525 1.141 . . . . 0.0 110.274 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 114' ' ' VAL . . . . . . . . . . . . . 5.7 t -79.85 -56.27 7.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.137 . . . . 0.0 109.352 179.948 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 27.5 m -47.92 -29.64 3.53 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 0.0 110.023 179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 1.7 tt0 -80.44 -36.14 34.04 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.548 1.155 . . . . 0.0 110.303 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.63 -42.43 74.31 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.437 1.085 . . . . 0.0 109.308 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 5.4 mm-40 -71.52 -15.15 62.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 110.299 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 11.0 ttpt -87.04 -48.92 7.69 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.514 1.134 . . . . 0.0 109.28 -179.967 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 5.5 mt-10 -56.56 -41.98 77.78 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.524 1.14 . . . . 0.0 110.333 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 40.2 t -49.57 -64.06 0.92 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.447 1.092 . . . . 0.0 109.961 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 122' ' ' ILE . . . . . . . . . . . . . 2.1 mp -65.41 -67.79 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 109.325 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . 65.25 175.32 0.21 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 109.306 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 64.83 86.41 0.13 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 110.315 -179.962 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 175.08 168.64 0.29 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.13 . . . . 0.0 109.989 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . -37.38 98.34 0.01 OUTLIER Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.444 1.09 . . . . 0.0 110.95 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 160.57 40.07 Favored 'Trans proline' 0 C--N 1.359 1.124 0 O-C-N 124.488 1.783 . . . . 0.0 111.02 179.94 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 9.3 p -174.44 97.15 0.09 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.525 1.14 . . . . 0.0 109.928 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -109.51 139.43 44.52 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 110.035 179.945 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.999 0 O-C-N 124.463 1.102 . . . . 0.0 111.002 -179.993 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.017 0 N-CA-C 111.011 -0.835 . . . . 0.0 111.011 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 47.7 m 62.72 131.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 0.772 . . . . 0.0 109.986 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 47.62 91.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.514 1.134 . . . . 0.0 110.006 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 155.58 78.59 0.02 OUTLIER Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.53 1.144 . . . . 0.0 110.982 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 60.6 p -87.39 140.17 29.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.439 0.729 . . . . 0.0 110.022 179.954 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 4.7 m -152.78 77.69 1.17 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 110.036 179.971 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 127.23 -111.73 1.4 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.528 1.142 . . . . 0.0 111.038 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 3.7 tt0 -167.91 155.23 8.29 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.497 0.763 . . . . 0.0 110.268 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.466 ' O ' ' N ' ' A' ' 11' ' ' ASP . 4.5 mm? -96.61 149.02 22.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 109.307 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -57.27 84.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.13 . . . . 0.0 110.313 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . 0.466 ' N ' ' O ' ' A' ' 9' ' ' LEU . 5.6 m-20 -71.67 143.71 49.62 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 109.276 -179.963 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' PHE . . . . . 0.593 ' CD2' ' CD2' ' A' ' 74' ' ' LEU . 14.9 t80 -35.37 -60.09 0.51 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.523 1.14 . . . . 0.0 110.978 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -55.42 -43.58 75.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.973 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' SER . . . . . 0.436 ' N ' ' O ' ' A' ' 11' ' ' ASP . 68.5 m -59.46 -30.98 68.9 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.499 1.124 . . . . 0.0 109.984 -179.966 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 27.6 mt -84.66 -33.72 8.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 109.347 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' ILE . . . . . 0.579 HG13 ' CD1' ' A' ' 12' ' ' PHE . 3.1 mm -59.26 -68.84 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.452 1.095 . . . . 0.0 109.28 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' GLN . . . . . 0.422 ' C ' ' O ' ' A' ' 16' ' ' ILE . 0.0 OUTLIER -37.26 -54.15 1.05 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 110.322 -179.984 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' THR . . . . . 0.439 ' CG2' HD12 ' A' ' 70' ' ' LEU . 11.6 m -55.86 -44.43 78.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 110.385 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . 0.447 ' N ' ' O ' ' A' ' 16' ' ' ILE . 53.2 m -56.72 -61.92 2.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 0.0 108.277 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 9.4 p -45.04 -48.63 11.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 110.024 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -54.82 -56.67 21.57 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.462 1.102 . . . . 0.0 111.032 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 24.4 m-80 -44.47 -58.52 2.92 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.51 0.771 . . . . 0.0 109.272 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . 0.422 HD13 ' N ' ' A' ' 100' ' ' PHE . 43.3 mt -46.76 -63.51 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.554 1.159 . . . . 0.0 109.319 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . 0.464 ' O ' ' NE2' ' A' ' 28' ' ' GLN . 3.6 mt-30 -38.83 -63.88 0.49 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 110.271 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' ARG . . . . . 0.418 ' O ' ' C ' ' A' ' 26' ' ' ILE . 0.0 OUTLIER -48.15 -65.11 0.62 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 0.0 110.276 -179.97 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.439 ' HA ' ' CG2' ' A' ' 60' ' ' THR . 13.9 mt -38.72 -59.44 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.311 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 10.0 t -57.07 -47.37 81.16 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.472 1.107 . . . . 0.0 109.974 -179.959 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' GLN . . . . . 0.464 ' NE2' ' O ' ' A' ' 24' ' ' GLN . 0.5 OUTLIER -58.36 -64.72 0.82 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.46 1.1 . . . . 0.0 110.29 179.996 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.47 ' CA ' HD22 ' A' ' 56' ' ' LEU . . . -46.75 -42.28 16.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.343 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 30' ' ' THR . . . . . 0.431 ' CG2' HG22 ' A' ' 110' ' ' VAL . 2.2 m -59.94 -30.46 69.08 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.544 1.152 . . . . 0.0 110.39 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . 0.46 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -76.59 -37.22 56.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 109.336 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 32' ' ' GLN . . . . . 0.455 ' HB3' ' CD1' ' A' ' 56' ' ' LEU . 0.7 OUTLIER -60.97 -41.93 97.34 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.54 1.15 . . . . 0.0 110.276 -179.988 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.479 HG22 ' CE ' ' A' ' 37' ' ' MET . 5.8 mt -59.88 -44.23 93.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.453 1.096 . . . . 0.0 109.287 179.979 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . 0.449 ' HE2' ' CG2' ' A' ' 110' ' ' VAL . 21.5 mttm -70.07 -43.14 71.77 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.507 1.129 . . . . 0.0 109.282 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 25.2 m-20 -63.28 -46.08 88.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.143 . . . . 0.0 109.304 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.458 ' O ' ' CD2' ' A' ' 40' ' ' LEU . 21.0 mt -69.64 -39.45 77.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.099 . . . . 0.0 109.286 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 37' ' ' MET . . . . . 0.479 ' CE ' HG22 ' A' ' 33' ' ' ILE . 3.1 ttm -36.93 -53.63 0.95 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 110.976 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -45.29 -60.74 1.97 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 109.986 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -39.16 -70.04 0.11 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.563 1.165 . . . . 0.0 110.318 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . 0.458 ' CD2' ' O ' ' A' ' 36' ' ' LEU . 0.2 OUTLIER -41.11 -47.24 3.17 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 109.262 179.995 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -49.71 -46.8 38.86 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.536 1.147 . . . . 0.0 110.969 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 63.0 p -96.9 82.26 3.22 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.485 0.756 . . . . 0.0 110.376 -179.974 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER 70.01 148.33 0.07 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.523 1.139 . . . . 0.0 109.314 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 4.5 pt20 -129.38 137.07 50.73 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.123 . . . . 0.0 110.265 -179.952 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER 170.72 90.89 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.486 1.116 . . . . 0.0 109.286 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 176.53 114.71 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.142 . . . . 0.0 110.032 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -70.18 -57.93 4.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 110.007 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . 0.414 ' O ' ' C ' ' A' ' 49' ' ' LEU . 0.1 OUTLIER -50.35 -67.55 0.25 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.533 1.146 . . . . 0.0 109.271 -179.966 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.441 ' O ' ' N ' ' A' ' 52' ' ' ASN . 0.1 OUTLIER -39.32 -67.2 0.23 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 109.273 -179.958 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 2.5 mt-30 -43.18 -50.47 6.32 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.093 . . . . 0.0 110.301 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 51' ' ' GLU . . . . . 0.419 ' HG3' ' N ' ' A' ' 52' ' ' ASN . 0.0 OUTLIER -51.64 -33.8 35.04 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.487 1.117 . . . . 0.0 110.297 -179.992 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 52' ' ' ASN . . . . . 0.441 ' N ' ' O ' ' A' ' 49' ' ' LEU . 2.6 t-20 -64.29 -57.85 8.21 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 109.334 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 53' ' ' LEU . . . . . 0.422 HD23 ' CB ' ' A' ' 36' ' ' LEU . 22.3 mt -39.46 -66.65 0.27 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 179.961 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 54' ' ' GLN . . . . . 0.614 ' O ' ' CE1' ' A' ' 58' ' ' HIS . 49.5 mt-30 -42.59 -65.81 0.43 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.442 1.089 . . . . 0.0 110.304 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . 0.636 ' HA ' ' CD2' ' A' ' 58' ' ' HIS . 0.2 OUTLIER -48.88 -51.73 28.29 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.422 1.076 . . . . 0.0 110.309 179.994 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . 0.47 HD22 ' CA ' ' A' ' 29' ' ' ALA . 15.5 mt -45.2 -29.34 0.94 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.484 1.115 . . . . 0.0 109.312 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 22.0 mt-30 -79.03 -73.35 0.34 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 110.304 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 58' ' ' HIS . . . . . 0.636 ' CD2' ' HA ' ' A' ' 55' ' ' GLN . 0.0 OUTLIER -57.28 -58.14 9.53 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.459 1.1 . . . . 0.0 109.609 179.989 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 59' ' ' SER . . . . . 0.502 ' N ' ' O ' ' A' ' 55' ' ' GLN . 6.0 t -35.29 -47.56 0.42 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.12 . . . . 0.0 110.012 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 60' ' ' THR . . . . . 0.439 ' CG2' ' HA ' ' A' ' 26' ' ' ILE . 94.6 m -67.56 -50.49 58.3 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 110.388 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 61' ' ' ASN . . . . . 0.419 ' N ' ' O ' ' A' ' 58' ' ' HIS . 0.2 OUTLIER -40.9 -53.69 2.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 109.312 -179.956 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 62' ' ' GLN . . . . . 0.439 ' O ' ' N ' ' A' ' 65' ' ' LYS . 4.4 mm-40 -54.86 -62.12 1.87 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 110.332 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 63' ' ' LEU . . . . . 0.412 ' C ' ' O ' ' A' ' 62' ' ' GLN . 5.8 mt -39.04 -48.19 1.6 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.124 . . . . 0.0 109.275 179.979 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -56.47 -50.81 70.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.11 . . . . 0.0 109.295 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . 0.439 ' N ' ' O ' ' A' ' 62' ' ' GLN . 8.5 mtmt -47.52 -42.93 24.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.452 1.095 . . . . 0.0 109.284 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -65.82 -41.34 91.93 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 110.298 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 67' ' ' THR . . . . . 0.514 HG21 ' CD1' ' A' ' 100' ' ' PHE . 0.7 OUTLIER -53.11 -57.64 9.73 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.471 1.107 . . . . 0.0 110.427 179.979 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 1.9 t30 -52.02 -58.26 7.05 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.125 . . . . 0.0 109.299 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 3.8 mm-40 -50.25 -43.93 53.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.548 1.155 . . . . 0.0 110.29 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . 0.439 HD12 ' CG2' ' A' ' 18' ' ' THR . 21.2 mt -62.8 -51.93 65.16 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.462 1.101 . . . . 0.0 109.297 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 35.4 mt -52.39 -35.89 52.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 109.265 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 4.3 mtpt -60.43 -47.91 84.06 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 109.271 -179.945 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 73' ' ' GLU . . . . . 0.444 ' O ' ' N ' ' A' ' 76' ' ' SER . 8.9 mt-10 -60.15 -53.72 54.44 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.488 1.117 . . . . 0.0 110.303 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 74' ' ' LEU . . . . . 0.593 ' CD2' ' CD2' ' A' ' 12' ' ' PHE . 6.7 mt -42.46 -54.3 3.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 109.309 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -69.44 -26.03 74.92 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.444 1.09 . . . . 0.0 111.021 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 76' ' ' SER . . . . . 0.444 ' N ' ' O ' ' A' ' 73' ' ' GLU . 0.3 OUTLIER -67.63 -38.32 83.72 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.501 0.765 . . . . 0.0 109.976 -179.985 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 62.5 mt -51.96 153.96 4.16 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.29 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.05 -162.54 0.15 Allowed 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.462 1.769 . . . . 0.0 110.973 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.5 mt -128.77 143.44 48.54 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.462 1.101 . . . . 0.0 109.305 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 158.67 41.92 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.507 1.793 . . . . 0.0 111.018 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -63.62 -29.8 71.0 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.471 1.107 . . . . 0.0 109.259 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -87.49 134.26 33.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.45 1.094 . . . . 0.0 109.988 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 99.7 m -70.53 -43.66 69.13 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.111 . . . . 0.0 110.39 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 56.3 m -40.45 -38.19 0.8 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.495 1.122 . . . . 0.0 109.981 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 10.9 mm-40 -79.64 -43.49 22.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 0.0 110.28 179.952 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 60.7 mt-30 -48.77 -39.51 25.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 110.297 -179.956 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 17.0 mmm180 -70.0 -64.04 0.96 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.482 1.114 . . . . 0.0 110.307 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 4.0 mt-30 -42.88 -33.82 0.84 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 110.286 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 89' ' ' GLN . . . . . 0.402 ' HG2' ' CE2' ' A' ' 12' ' ' PHE . 32.0 mt-30 -65.71 -69.34 0.3 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.44 1.087 . . . . 0.0 110.336 179.959 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 6.6 ptm180 -56.74 -35.09 68.18 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.544 1.152 . . . . 0.0 110.329 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 14.8 mt -55.76 -54.89 38.82 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.502 1.126 . . . . 0.0 109.306 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 14.0 mm100 -55.7 -48.63 74.79 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.52 1.138 . . . . 0.0 110.268 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -60.76 -58.68 7.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 109.277 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 34.5 mm-40 -38.67 -51.89 1.66 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.429 1.081 . . . . 0.0 110.261 -179.933 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 3.1 mmt85 -65.88 -60.23 3.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.459 1.099 . . . . 0.0 110.24 -179.943 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 96' ' ' LEU . . . . . . . . . . . . . 1.3 mt -43.8 -40.08 4.18 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 0.0 109.318 -179.964 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 68.3 mmm -63.45 -46.39 86.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.535 1.147 . . . . 0.0 111.016 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -72.42 -30.43 64.62 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 0.0 109.323 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 84.5 m-20 -69.64 -57.85 4.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 109.308 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 100' ' ' PHE . . . . . 0.514 ' CD1' HG21 ' A' ' 67' ' ' THR . 23.9 t80 -51.3 -35.33 37.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 110.996 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -63.66 -56.35 16.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.531 1.144 . . . . 0.0 110.0 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -49.66 -42.02 44.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 109.292 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -71.88 -32.19 67.18 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 109.282 -179.961 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 12.0 tp -65.99 -60.5 2.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.353 179.932 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 53.3 t30 -43.0 -46.15 5.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 109.319 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 1.3 t-20 -47.35 -64.27 0.83 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.471 1.107 . . . . 0.0 109.29 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 107' ' ' PHE . . . . . 0.445 ' O ' ' N ' ' A' ' 111' ' ' GLN . 7.8 t80 -44.16 -49.79 8.93 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.488 1.117 . . . . 0.0 110.979 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 12.2 mt-30 -53.24 -60.4 3.35 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.498 1.124 . . . . 0.0 110.294 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -53.81 -20.99 6.53 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.137 . . . . 0.0 109.338 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 110' ' ' VAL . . . . . 0.463 ' O ' ' CG2' ' A' ' 114' ' ' VAL . 50.2 t -89.95 -27.72 5.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.486 1.116 . . . . 0.0 109.328 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 111' ' ' GLN . . . . . 0.445 ' N ' ' O ' ' A' ' 107' ' ' PHE . 2.0 pt20 -75.05 -33.71 61.76 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.471 1.107 . . . . 0.0 110.304 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -76.86 -31.44 56.83 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.493 1.121 . . . . 0.0 110.308 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.43 -34.19 54.71 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.513 1.133 . . . . 0.0 110.32 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 114' ' ' VAL . . . . . 0.463 ' CG2' ' O ' ' A' ' 110' ' ' VAL . 48.0 t -67.63 -61.24 1.78 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 0.0 109.273 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 1.4 p -49.88 -27.05 4.66 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.548 1.155 . . . . 0.0 110.013 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -80.43 -36.02 34.24 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 110.311 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -66.62 -34.08 77.08 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.13 . . . . 0.0 109.343 179.959 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 10.5 mm-40 -82.04 -17.95 44.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 0.0 110.306 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.77 -55.24 6.05 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.461 1.101 . . . . 0.0 109.279 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -52.28 -41.12 62.62 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 1.112 . . . . 0.0 110.354 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 11.2 t -51.91 -64.79 0.7 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.49 1.119 . . . . 0.0 110.001 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 122' ' ' ILE . . . . . . . . . . . . . 2.1 mt -63.3 -60.21 3.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.499 1.124 . . . . 0.0 109.296 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . 63.95 122.16 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.552 1.158 . . . . 0.0 109.338 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -123.51 142.95 50.5 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.519 1.137 . . . . 0.0 110.295 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 3.1 p -45.48 99.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.448 1.093 . . . . 0.0 109.977 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . 148.64 99.34 0.21 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.51 1.131 . . . . 0.0 111.003 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 154.08 42.18 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.484 1.781 . . . . 0.0 110.968 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 1.7 m -167.98 124.01 1.05 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.515 1.134 . . . . 0.0 110.013 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -84.29 143.64 29.4 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 0.0 110.001 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.024 0 O-C-N 124.509 1.131 . . . . 0.0 111.03 179.948 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 12' ' ' PHE . . . . . 0.702 ' CD2' ' CD2' ' A' ' 74' ' ' LEU . 32.7 t80 -45.57 -45.07 13.35 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.52 1.138 . . . . 0.0 111.0 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -69.74 -32.64 71.29 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.46 1.1 . . . . 0.0 110.028 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 45.1 m -73.38 -37.56 65.97 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.113 . . . . 0.0 109.997 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 15' ' ' ILE . . . . . 0.537 HD12 HD11 ' A' ' 77' ' ' LEU . 45.4 mt -75.35 -51.16 21.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.538 1.149 . . . . 0.0 109.273 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 16' ' ' ILE . . . . . 0.904 HD13 HD11 ' A' ' 96' ' ' LEU . 0.4 OUTLIER -46.14 -66.35 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.494 1.121 . . . . 0.0 109.282 -179.997 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 15.4 mt-30 -40.3 -47.51 2.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.0 110.295 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 27.4 m -62.67 -46.02 90.09 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.516 1.135 . . . . 0.0 110.387 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 28.5 m -56.38 -52.11 65.81 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.112 . . . . 0.0 108.252 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 18.0 t -49.25 -55.13 13.61 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.461 1.101 . . . . 0.0 109.964 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -50.37 -59.16 7.99 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.524 1.14 . . . . 0.0 111.03 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 22' ' ' ASN . . . . . 0.501 ' OD1' ' CD2' ' A' ' 63' ' ' LEU . 58.3 m-20 -41.16 -56.07 2.46 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 0.755 . . . . 0.0 109.277 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 23' ' ' ILE . . . . . 0.512 ' HA ' HD12 ' A' ' 26' ' ' ILE . 54.1 mt -45.33 -60.58 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.111 . . . . 0.0 109.27 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 36.6 mm-40 -41.97 -61.68 1.08 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 0.0 110.275 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 25' ' ' ARG . . . . . 0.56 ' HB3' HD13 ' A' ' 63' ' ' LEU . 2.7 mpt_? -46.95 -58.31 4.09 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.463 1.102 . . . . 0.0 110.287 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.877 ' HA ' HG23 ' A' ' 60' ' ' THR . 17.7 mt -43.49 -49.94 1.47 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.548 1.155 . . . . 0.0 109.303 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -68.52 -31.87 71.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.992 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 28' ' ' GLN . . . . . 0.448 ' N ' ' O ' ' A' ' 25' ' ' ARG . 9.2 mt-30 -66.55 -65.61 0.66 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 110.33 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.624 ' HB3' ' OG1' ' A' ' 60' ' ' THR . . . -47.68 -41.92 23.66 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.538 1.149 . . . . 0.0 109.27 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 30' ' ' THR . . . . . 0.676 HG23 HG21 ' A' ' 110' ' ' VAL . 1.8 m -59.4 -29.55 67.81 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 0.0 110.395 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 31' ' ' ALA . . . . . 0.422 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -77.88 -38.11 46.61 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.436 1.085 . . . . 0.0 109.255 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 32' ' ' GLN . . . . . 0.74 ' HB3' HD13 ' A' ' 56' ' ' LEU . 1.2 mt-30 -62.34 -39.36 92.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.49 1.118 . . . . 0.0 110.341 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.603 HG22 ' CE ' ' A' ' 37' ' ' MET . 2.6 mt -62.3 -42.27 94.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.538 1.149 . . . . 0.0 109.324 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 34' ' ' LYS . . . . . 0.842 ' HE2' HG22 ' A' ' 110' ' ' VAL . 19.5 mttm -70.7 -43.76 68.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 0.0 109.283 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 18.0 m-80 -64.95 -44.42 89.49 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.521 1.138 . . . . 0.0 109.262 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.453 HD13 ' HB3' ' A' ' 52' ' ' ASN . 53.7 mt -70.85 -28.54 64.67 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.115 . . . . 0.0 109.313 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 37' ' ' MET . . . . . 0.603 ' CE ' HG22 ' A' ' 33' ' ' ILE . 2.8 ttm -50.48 -66.67 0.35 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 111.025 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.99 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 52' ' ' ASN . . . . . 0.453 ' HB3' HD13 ' A' ' 36' ' ' LEU . 1.2 t-20 . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 53' ' ' LEU . . . . . . . . . . . . . 50.2 mt -49.58 -67.92 0.22 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.557 1.161 . . . . 0.0 109.271 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 54' ' ' GLN . . . . . 0.419 ' O ' ' N ' ' A' ' 57' ' ' GLN . 93.4 mt-30 -43.36 -61.35 1.38 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.108 . . . . 0.0 110.242 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -44.08 -46.41 8.56 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.46 1.1 . . . . 0.0 110.304 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 56' ' ' LEU . . . . . 0.74 HD13 ' HB3' ' A' ' 32' ' ' GLN . 6.7 mt -67.3 -35.98 80.57 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.124 . . . . 0.0 109.288 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 57' ' ' GLN . . . . . 0.419 ' N ' ' O ' ' A' ' 54' ' ' GLN . 7.7 mt-30 -67.36 -66.3 0.58 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.548 1.155 . . . . 0.0 110.295 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 57.8 t60 -44.4 -59.73 2.27 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 109.583 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 6.1 t -38.94 -60.49 0.85 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 110.003 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 60' ' ' THR . . . . . 0.877 HG23 ' HA ' ' A' ' 26' ' ' ILE . 25.3 m -54.67 -44.68 73.52 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.511 1.132 . . . . 0.0 110.365 -179.951 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 4.8 t30 -44.96 -65.67 0.5 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 109.304 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 62' ' ' GLN . . . . . 0.471 ' HA ' ' CE ' ' A' ' 65' ' ' LYS . 3.6 mt-30 -53.42 -53.05 56.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 110.31 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 63' ' ' LEU . . . . . 0.56 HD13 ' HB3' ' A' ' 25' ' ' ARG . 4.1 mt -39.45 -45.71 1.56 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.443 1.089 . . . . 0.0 109.343 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -67.12 -46.83 72.97 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 109.253 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 65' ' ' LYS . . . . . 0.471 ' CE ' ' HA ' ' A' ' 62' ' ' GLN . 0.6 OUTLIER -46.87 -41.22 15.42 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.5 1.125 . . . . 0.0 109.265 179.989 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 -70.83 -51.81 24.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.128 . . . . 0.0 110.321 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 1.7 m -43.87 -55.18 4.72 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 0.0 110.406 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -57.11 -40.84 77.86 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.456 1.098 . . . . 0.0 109.334 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -63.23 -44.87 94.02 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.474 1.109 . . . . 0.0 110.275 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 70' ' ' LEU . . . . . 0.507 HD22 HG23 ' A' ' 15' ' ' ILE . 66.7 mt -66.01 -51.71 55.88 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 109.321 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 71' ' ' LEU . . . . . 0.747 HD13 ' SD ' ' A' ' 97' ' ' MET . 53.3 mt -49.63 -23.68 1.82 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 25.5 mttt -85.42 -41.42 15.44 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 109.29 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 73' ' ' GLU . . . . . 0.417 ' HG3' HD13 ' A' ' 15' ' ' ILE . 5.7 pt-20 -72.34 -24.25 61.27 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.516 1.135 . . . . 0.0 110.327 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 74' ' ' LEU . . . . . 0.702 ' CD2' ' CD2' ' A' ' 12' ' ' PHE . 0.5 OUTLIER -64.29 -67.41 0.43 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.128 . . . . 0.0 109.3 179.995 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -55.0 -25.71 39.21 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.505 1.128 . . . . 0.0 110.99 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -61.59 -40.31 94.34 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.542 0.789 . . . . 0.0 110.012 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 77' ' ' LEU . . . . . 0.537 HD11 HD12 ' A' ' 15' ' ' ILE . 54.2 mt -47.03 157.31 0.49 Allowed Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 0.0 109.31 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.9 -178.68 4.3 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.508 1.794 . . . . 0.0 111.023 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -117.48 148.84 43.68 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.121 . . . . 0.0 109.273 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 167.23 27.5 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.532 1.806 . . . . 0.0 110.978 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -68.79 -32.91 72.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 109.321 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 2.1 m -82.29 137.47 34.82 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.108 . . . . 0.0 109.979 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 40.1 m -78.55 -19.48 52.75 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.549 1.156 . . . . 0.0 110.409 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -65.19 -41.35 94.65 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.525 1.141 . . . . 0.0 110.016 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 56.7 mm-40 -77.01 -23.42 52.21 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.475 1.109 . . . . 0.0 110.327 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 70.7 mt-30 -63.62 -51.26 66.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.424 1.077 . . . . 0.0 110.327 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.72 -53.29 49.52 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.473 1.108 . . . . 0.0 110.331 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 84.8 mm-40 -50.14 -29.48 9.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 0.0 110.282 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 18.7 mt-30 -71.61 -65.85 0.71 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.475 1.109 . . . . 0.0 110.285 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 19.1 ptp180 -57.24 -39.56 75.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.487 1.117 . . . . 0.0 110.278 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 52.5 mt -54.23 -47.29 72.35 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 109.303 -179.969 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 8.8 mm100 -61.09 -51.98 66.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.145 . . . . 0.0 110.339 179.938 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 93' ' ' LYS . . . . . 0.52 ' HG3' HD13 ' A' ' 74' ' ' LEU . 0.8 OUTLIER -56.07 -45.68 79.25 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.137 . . . . 0.0 109.321 179.997 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 23.3 mm-40 -46.77 -50.78 17.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.141 . . . . 0.0 110.31 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.13 -47.62 79.24 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.509 1.131 . . . . 0.0 110.302 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 96' ' ' LEU . . . . . 0.904 HD11 HD13 ' A' ' 16' ' ' ILE . 26.0 mt -48.29 -55.61 10.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.566 1.166 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 97' ' ' MET . . . . . 0.747 ' SD ' HD13 ' A' ' 71' ' ' LEU . 35.7 mmm -49.96 -49.15 51.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.46 1.1 . . . . 0.0 110.979 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -62.59 -60.84 2.95 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 109.314 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 99' ' ' ASP . . . . . 0.405 ' HB3' HD13 ' A' ' 23' ' ' ILE . 2.5 m-20 -43.12 -57.35 2.96 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.492 1.12 . . . . 0.0 109.345 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 30.8 t80 -48.64 -44.21 37.2 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.521 1.138 . . . . 0.0 110.957 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 101' ' ' SER . . . . . 0.432 ' O ' ' N ' ' A' ' 104' ' ' LEU . 0.1 OUTLIER -58.7 -59.29 5.64 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 110.014 -179.988 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -43.37 -36.89 2.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 0.0 109.338 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -76.29 -42.67 44.56 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.556 1.16 . . . . 0.0 109.3 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 104' ' ' LEU . . . . . 0.432 ' N ' ' O ' ' A' ' 101' ' ' SER . 10.8 tp -56.09 -60.28 3.72 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.533 1.146 . . . . 0.0 109.253 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 32.9 t-20 -42.94 -48.07 5.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.35 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 106' ' ' ASN . . . . . 0.645 ' HB3' HG21 ' A' ' 30' ' ' THR . 1.0 OUTLIER -47.01 -58.67 3.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.452 1.095 . . . . 0.0 109.267 179.984 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 107' ' ' PHE . . . . . . . . . . . . . 6.5 t80 -51.66 -43.58 62.74 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.544 1.153 . . . . 0.0 110.987 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 108' ' ' GLN . . . . . 0.432 ' O ' ' N ' ' A' ' 111' ' ' GLN . 20.8 mt-30 -57.76 -65.71 0.59 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.527 1.142 . . . . 0.0 110.316 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -46.89 -25.32 0.75 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.307 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 110' ' ' VAL . . . . . 0.842 HG22 ' HE2' ' A' ' 34' ' ' LYS . 26.0 t -83.29 -41.83 17.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.476 1.11 . . . . 0.0 109.28 -179.945 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 111' ' ' GLN . . . . . 0.432 ' N ' ' O ' ' A' ' 108' ' ' GLN . 2.1 pt20 -55.72 -38.81 70.24 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 110.294 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.72 -57.24 11.68 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.486 1.116 . . . . 0.0 110.322 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -49.86 -45.48 50.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.12 . . . . 0.0 110.266 -179.946 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 114' ' ' VAL . . . . . 0.418 HG23 ' O ' ' A' ' 110' ' ' VAL . 73.8 t -59.96 -56.66 15.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 109.322 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -49.17 -39.0 27.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.13 . . . . 0.0 110.004 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -58.48 -47.72 83.12 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.494 1.121 . . . . 0.0 110.278 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 10.0 mmmt -58.49 -37.22 75.11 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 0.0 109.294 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 3.4 mm-40 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.441 1.088 . . . . 0.0 110.307 -179.972 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 11' ' ' ASP . . . . . 0.439 ' O ' ' N ' ' A' ' 14' ' ' SER . 28.0 t70 . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 12' ' ' PHE . . . . . 0.877 ' CE1' HD11 ' A' ' 16' ' ' ILE . 27.6 t80 -34.59 -61.64 0.38 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 111.05 179.946 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 18.0 t -50.6 -46.26 57.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 0.0 110.024 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 14' ' ' SER . . . . . 0.439 ' N ' ' O ' ' A' ' 11' ' ' ASP . 54.8 m -58.53 -35.5 72.39 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.501 1.126 . . . . 0.0 109.977 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 15' ' ' ILE . . . . . 0.895 HD12 HD11 ' A' ' 77' ' ' LEU . 20.8 mt -80.0 -34.74 15.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 0.0 109.28 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 16' ' ' ILE . . . . . 0.877 HD11 ' CE1' ' A' ' 12' ' ' PHE . 5.1 mm -54.2 -64.52 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.522 1.139 . . . . 0.0 109.307 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -45.2 -54.87 6.39 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.13 . . . . 0.0 110.351 179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 30.9 m -54.67 -38.67 67.23 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.142 . . . . 0.0 110.353 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 19' ' ' CYS . . . . . 0.734 ' HB3' HD22 ' A' ' 96' ' ' LEU . 23.0 m -65.64 -53.05 46.85 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 108.315 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 31.4 t -56.13 -60.99 2.71 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.511 1.132 . . . . 0.0 110.007 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -45.31 -55.27 6.82 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.476 1.11 . . . . 0.0 111.004 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 22.7 m-20 -49.97 -55.7 13.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 0.762 . . . . 0.0 109.327 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 23' ' ' ILE . . . . . 0.503 HD11 ' HB2' ' A' ' 100' ' ' PHE . 30.3 mt -43.72 -57.01 0.66 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 109.314 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 69.6 mt-30 -45.31 -61.83 1.51 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 110.288 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 25' ' ' ARG . . . . . 0.438 ' HB3' HD13 ' A' ' 63' ' ' LEU . 1.3 mpt_? -43.29 -58.87 2.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 110.331 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.706 ' HA ' HG23 ' A' ' 60' ' ' THR . 17.4 mt -43.92 -49.36 1.85 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.487 1.117 . . . . 0.0 109.313 179.946 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -69.66 -31.34 69.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.553 1.158 . . . . 0.0 110.032 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 28' ' ' GLN . . . . . 0.435 ' N ' ' O ' ' A' ' 25' ' ' ARG . 10.8 mt-30 -67.04 -65.42 0.68 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.1 . . . . 0.0 110.249 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.558 ' HB3' ' OG1' ' A' ' 60' ' ' THR . . . -48.1 -40.6 23.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.297 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 30' ' ' THR . . . . . 0.883 HG21 ' HB3' ' A' ' 106' ' ' ASN . 2.0 m -61.25 -29.09 69.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.537 1.148 . . . . 0.0 110.399 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 31' ' ' ALA . . . . . 0.413 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -79.1 -39.29 34.1 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.555 1.159 . . . . 0.0 109.313 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -60.8 -36.27 78.6 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.46 1.1 . . . . 0.0 110.318 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.571 HG22 ' CE ' ' A' ' 37' ' ' MET . 3.7 mt -66.14 -45.92 89.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.452 1.095 . . . . 0.0 109.288 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 34' ' ' LYS . . . . . 0.816 ' HE2' HG22 ' A' ' 110' ' ' VAL . 21.6 mttm -67.37 -36.2 80.87 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 0.0 109.303 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 3.4 m120 -73.15 -43.11 62.01 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.523 1.14 . . . . 0.0 109.287 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 36' ' ' LEU . . . . . . . . . . . . . 57.0 mt -75.26 -14.52 60.52 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.498 1.124 . . . . 0.0 109.273 -179.972 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 37' ' ' MET . . . . . 0.571 ' CE ' HG22 ' A' ' 33' ' ' ILE . 4.0 ttm -62.78 -63.67 1.15 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 1.132 . . . . 0.0 111.015 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.511 1.132 . . . . 0.0 109.967 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 52' ' ' ASN . . . . . 0.634 ' O ' HD12 ' A' ' 56' ' ' LEU . 1.9 t-20 . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 53' ' ' LEU . . . . . . . . . . . . . 57.5 mt -47.57 -60.27 2.66 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 109.302 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 54' ' ' GLN . . . . . 0.408 ' O ' ' C ' ' A' ' 55' ' ' GLN . 4.6 mm100 -51.74 -70.14 0.09 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 110.302 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 55' ' ' GLN . . . . . 0.408 ' C ' ' O ' ' A' ' 54' ' ' GLN . 0.9 OUTLIER -38.24 -50.15 1.42 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.123 . . . . 0.0 110.313 -179.995 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 56' ' ' LEU . . . . . 0.634 HD12 ' O ' ' A' ' 52' ' ' ASN . 2.0 mt -55.35 -51.52 66.51 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.451 1.095 . . . . 0.0 109.296 179.954 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 57' ' ' GLN . . . . . 0.405 ' N ' ' O ' ' A' ' 54' ' ' GLN . 35.1 mt-30 -52.26 -67.53 0.24 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.466 1.104 . . . . 0.0 110.267 -179.954 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 6.6 t60 -41.82 -57.52 2.33 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.486 1.117 . . . . 0.0 109.641 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -39.1 -58.18 1.18 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 109.982 179.959 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 60' ' ' THR . . . . . 0.706 HG23 ' HA ' ' A' ' 26' ' ' ILE . 23.7 m -58.35 -45.71 87.66 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.432 1.082 . . . . 0.0 110.422 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -43.76 -62.44 1.1 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.463 1.102 . . . . 0.0 109.323 179.946 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 62' ' ' GLN . . . . . 0.419 ' O ' ' C ' ' A' ' 63' ' ' LEU . 0.5 OUTLIER -52.52 -58.48 6.64 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 110.262 -179.962 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 63' ' ' LEU . . . . . 0.438 HD13 ' HB3' ' A' ' 25' ' ' ARG . 9.4 mt -38.89 -54.3 1.65 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.485 1.116 . . . . 0.0 109.307 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -51.68 -57.18 9.94 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 109.324 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 4.1 mtmt -43.71 -45.62 7.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.134 . . . . 0.0 109.29 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -66.86 -50.05 63.76 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.53 1.144 . . . . 0.0 110.34 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 67' ' ' THR . . . . . 0.404 ' HG1' ' H ' ' A' ' 67' ' ' THR . 1.4 m -49.33 -53.0 24.39 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.12 . . . . 0.0 110.396 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 45.1 t30 -56.79 -33.94 67.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 109.293 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 69' ' ' GLU . . . . . 0.4 ' O ' ' CG ' ' A' ' 72' ' ' LYS . 1.1 mt-10 -73.19 -26.06 61.01 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 1.105 . . . . 0.0 110.278 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 70' ' ' LEU . . . . . 0.409 HD22 ' OE2' ' A' ' 73' ' ' GLU . 78.1 mt -86.85 -36.19 18.6 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 109.275 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 71' ' ' LEU . . . . . 0.414 HD22 ' SD ' ' A' ' 97' ' ' MET . 41.1 mt -63.04 -22.39 66.82 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 109.31 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 72' ' ' LYS . . . . . 0.434 ' HG3' ' N ' ' A' ' 73' ' ' GLU . 2.9 pttt -88.75 -42.8 11.72 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.535 1.147 . . . . 0.0 109.288 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 73' ' ' GLU . . . . . 0.598 ' HG3' HD13 ' A' ' 15' ' ' ILE . 6.9 pt-20 -68.14 -29.08 67.9 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.411 1.069 . . . . 0.0 110.297 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 74' ' ' LEU . . . . . 0.767 HD13 ' HB2' ' A' ' 93' ' ' LYS . 1.1 mt -55.14 -69.02 0.14 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 0.0 109.325 179.955 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -59.36 -24.59 59.33 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.476 1.11 . . . . 0.0 111.013 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -59.87 -36.49 77.01 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.478 0.752 . . . . 0.0 110.005 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 77' ' ' LEU . . . . . 0.895 HD11 HD12 ' A' ' 15' ' ' ILE . 51.9 mt -50.06 156.83 1.24 Allowed Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 0.0 109.294 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 168.83 23.95 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.474 1.776 . . . . 0.0 110.964 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 79' ' ' LEU . . . . . 0.407 ' HA ' ' HD3' ' A' ' 80' ' ' PRO . 1.0 OUTLIER -109.56 144.0 28.97 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 109.318 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 80' ' ' PRO . . . . . 0.407 ' HD3' ' HA ' ' A' ' 79' ' ' LEU . 18.4 Cg_endo -74.97 165.14 31.97 Favored 'Trans proline' 0 C--N 1.359 1.113 0 O-C-N 124.496 1.788 . . . . 0.0 111.024 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -67.87 -32.35 72.79 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.558 1.162 . . . . 0.0 109.318 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -84.18 124.39 31.11 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.541 1.151 . . . . 0.0 109.993 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 70.7 m -65.42 -40.78 93.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 110.408 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -44.44 -33.41 1.68 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 109.999 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 51.7 mm-40 -83.6 -44.06 14.99 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.491 1.119 . . . . 0.0 110.283 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 69.3 mt-30 -43.58 -50.29 7.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.509 1.131 . . . . 0.0 110.307 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 87' ' ' ARG . . . . . 0.432 ' C ' ' N ' ' A' ' 89' ' ' GLN . 0.2 OUTLIER -67.63 -60.56 2.45 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.554 1.159 . . . . 0.0 110.318 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 74.8 mm-40 -40.92 -28.41 0.08 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 110.282 180.0 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 89' ' ' GLN . . . . . 0.432 ' N ' ' C ' ' A' ' 87' ' ' ARG . 3.1 mt-30 -74.96 -70.36 0.42 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 110.347 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 90' ' ' ARG . . . . . 0.419 ' O ' ' CG ' ' A' ' 94' ' ' GLU . 0.4 OUTLIER -51.9 -34.71 42.52 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 110.323 179.922 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 91' ' ' LEU . . . . . 0.404 HD23 ' HA ' ' A' ' 91' ' ' LEU . 34.2 mt -54.52 -40.49 68.67 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.136 . . . . 0.0 109.35 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 13.9 mm100 -70.47 -68.12 0.45 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.54 1.15 . . . . 0.0 110.314 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 93' ' ' LYS . . . . . 0.767 ' HB2' HD13 ' A' ' 74' ' ' LEU . 1.4 pttm -46.57 -40.23 12.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.127 . . . . 0.0 109.305 179.967 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 94' ' ' GLU . . . . . 0.419 ' CG ' ' O ' ' A' ' 90' ' ' ARG . 7.8 mm-40 -49.42 -57.5 6.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.475 1.11 . . . . 0.0 110.269 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 4.6 mpt_? -58.0 -42.06 84.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 110.372 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 96' ' ' LEU . . . . . 0.734 HD22 ' HB3' ' A' ' 19' ' ' CYS . 0.9 OUTLIER -55.48 -45.41 76.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.271 179.989 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 97' ' ' MET . . . . . 0.414 ' SD ' HD22 ' A' ' 71' ' ' LEU . 51.6 mmm -57.81 -47.19 83.31 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.533 1.146 . . . . 0.0 111.038 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -69.67 -47.27 63.88 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.122 . . . . 0.0 109.29 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -58.22 -55.0 40.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.54 1.15 . . . . 0.0 109.283 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 100' ' ' PHE . . . . . 0.503 ' HB2' HD11 ' A' ' 23' ' ' ILE . 26.6 t80 -49.66 -33.9 16.87 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.134 . . . . 0.0 110.989 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -68.1 -57.2 6.47 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.467 1.104 . . . . 0.0 110.03 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -46.94 -43.27 18.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.466 1.104 . . . . 0.0 109.275 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -70.54 -36.37 73.65 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.458 1.099 . . . . 0.0 109.311 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 10.2 tp -63.5 -61.46 2.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 0.0 109.287 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 20.8 t-20 -41.31 -47.2 3.43 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 109.318 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 106' ' ' ASN . . . . . 0.883 ' HB3' HG21 ' A' ' 30' ' ' THR . 0.8 OUTLIER -48.14 -61.11 2.15 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 109.286 -179.999 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 107' ' ' PHE . . . . . 0.419 ' O ' ' N ' ' A' ' 111' ' ' GLN . 6.3 t80 -49.08 -47.29 45.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 111.018 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 108' ' ' GLN . . . . . 0.401 ' O ' ' N ' ' A' ' 111' ' ' GLN . 13.0 mt-30 -55.79 -61.23 2.5 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 0.0 110.335 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -52.37 -21.56 3.72 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.54 1.15 . . . . 0.0 109.3 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 110' ' ' VAL . . . . . 0.867 ' O ' HG23 ' A' ' 114' ' ' VAL . 55.3 t -88.78 -31.44 5.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.528 1.143 . . . . 0.0 109.322 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 111' ' ' GLN . . . . . 0.419 ' N ' ' O ' ' A' ' 107' ' ' PHE . 1.0 OUTLIER -70.67 -34.57 72.14 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 110.275 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -78.62 -30.54 46.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.474 1.109 . . . . 0.0 110.289 -179.966 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.25 -31.87 43.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 110.272 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 114' ' ' VAL . . . . . 0.867 HG23 ' O ' ' A' ' 110' ' ' VAL . 41.2 t -67.3 -52.81 38.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.491 1.12 . . . . 0.0 109.303 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 6.5 m -51.48 -50.64 59.47 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 109.978 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 10.3 mt-10 -50.74 -40.12 53.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 110.267 -179.949 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.58 -58.95 6.09 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.425 1.078 . . . . 0.0 109.32 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 3.9 mm-40 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 110.271 -179.986 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 11' ' ' ASP . . . . . 0.444 ' O ' ' N ' ' A' ' 14' ' ' SER . 19.6 m-20 . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 12' ' ' PHE . . . . . 0.705 ' CE2' ' CD2' ' A' ' 74' ' ' LEU . 23.0 t80 -43.97 -48.91 8.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 111.025 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 2.9 t -67.03 -28.58 68.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 110.011 179.928 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 14' ' ' SER . . . . . 0.444 ' N ' ' O ' ' A' ' 11' ' ' ASP . 49.6 m -77.35 -36.66 53.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.541 1.151 . . . . 0.0 109.974 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 15' ' ' ILE . . . . . 0.906 HD12 HD11 ' A' ' 77' ' ' LEU . 47.5 mt -75.46 -39.79 41.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 0.0 109.324 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 16' ' ' ILE . . . . . 0.823 HD13 HD11 ' A' ' 96' ' ' LEU . 0.8 OUTLIER -64.76 -62.19 1.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.128 . . . . 0.0 109.295 -179.974 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 17' ' ' GLN . . . . . 0.473 ' CG ' ' N ' ' A' ' 18' ' ' THR . 9.7 pt20 -42.45 -45.27 4.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 110.293 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 18' ' ' THR . . . . . 0.473 ' N ' ' CG ' ' A' ' 17' ' ' GLN . 48.3 m -62.54 -37.4 85.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.461 1.101 . . . . 0.0 110.392 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 19' ' ' CYS . . . . . 0.457 ' N ' ' O ' ' A' ' 16' ' ' ILE . 19.6 m -68.74 -59.82 2.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.446 1.091 . . . . 0.0 108.294 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 7.1 t -45.77 -36.93 5.48 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 0.0 109.99 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -70.59 -54.96 9.1 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.474 1.109 . . . . 0.0 111.007 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 64.7 m-20 -50.97 -56.15 13.85 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.464 0.743 . . . . 0.0 109.259 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 43.5 mt -40.0 -60.28 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 109.316 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -42.45 -61.72 1.14 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.511 1.132 . . . . 0.0 110.306 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 25' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -46.66 -55.59 7.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 110.305 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.794 ' HA ' HG23 ' A' ' 60' ' ' THR . 18.5 mt -43.43 -50.87 1.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 0.0 109.315 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -67.98 -35.04 77.69 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 0.0 110.013 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 28' ' ' GLN . . . . . 0.419 ' O ' ' N ' ' A' ' 31' ' ' ALA . 14.9 mt-30 -61.59 -65.12 0.74 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 110.293 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.476 ' O ' HD12 ' A' ' 33' ' ' ILE . . . -48.11 -40.72 24.39 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 109.305 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 30' ' ' THR . . . . . 0.725 HG23 HG21 ' A' ' 110' ' ' VAL . 1.8 m -60.97 -28.68 69.17 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.54 1.15 . . . . 0.0 110.425 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 31' ' ' ALA . . . . . 0.419 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -79.05 -38.86 35.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 0.0 109.278 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 32' ' ' GLN . . . . . 0.452 ' HB2' HD22 ' A' ' 56' ' ' LEU . 1.2 mt-30 -59.98 -38.09 81.53 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.552 1.157 . . . . 0.0 110.35 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.571 HG22 ' CE ' ' A' ' 37' ' ' MET . 2.6 mt -65.13 -47.12 88.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 109.324 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 34' ' ' LYS . . . . . 0.757 ' HE2' HG22 ' A' ' 110' ' ' VAL . 22.0 mttm -67.38 -34.25 76.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.14 . . . . 0.0 109.321 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 35.0 t-20 -73.89 -39.18 64.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.267 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 36' ' ' LEU . . . . . . . . . . . . . 40.0 mt -78.52 -23.69 46.15 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.533 1.146 . . . . 0.0 109.237 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 37' ' ' MET . . . . . 0.571 ' CE ' HG22 ' A' ' 33' ' ' ILE . 3.5 ttm -54.68 -50.03 69.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 110.965 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.494 1.121 . . . . 0.0 109.975 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 52' ' ' ASN . . . . . 0.422 ' O ' HD12 ' A' ' 56' ' ' LEU . 5.4 t-20 . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 53' ' ' LEU . . . . . . . . . . . . . 27.5 mt -51.98 -61.02 2.52 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 109.303 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -48.02 -62.95 1.21 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 110.32 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -43.34 -50.96 6.6 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.471 1.107 . . . . 0.0 110.306 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 56' ' ' LEU . . . . . 0.452 HD22 ' HB2' ' A' ' 32' ' ' GLN . 3.5 mt -52.1 -56.35 14.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.317 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 36.6 mt-30 -45.41 -64.43 0.72 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.122 . . . . 0.0 110.283 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 58' ' ' HIS . . . . . 0.434 ' O ' ' N ' ' A' ' 61' ' ' ASN . 6.8 t60 -51.58 -51.79 52.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 109.611 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -39.97 -46.12 2.01 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 109.959 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 60' ' ' THR . . . . . 0.794 HG23 ' HA ' ' A' ' 26' ' ' ILE . 92.0 m -74.5 -38.0 62.98 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.535 1.147 . . . . 0.0 110.413 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 61' ' ' ASN . . . . . 0.434 ' N ' ' O ' ' A' ' 58' ' ' HIS . 25.7 t30 -50.4 -53.94 25.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.32 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 62' ' ' GLN . . . . . 0.409 ' O ' ' C ' ' A' ' 63' ' ' LEU . 17.8 mm-40 -57.74 -61.18 2.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 110.293 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 63' ' ' LEU . . . . . 0.409 ' C ' ' O ' ' A' ' 62' ' ' GLN . 4.5 mt -38.98 -61.49 0.74 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.556 1.16 . . . . 0.0 109.331 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -42.09 -56.77 2.72 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.463 1.102 . . . . 0.0 109.319 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.76 -50.08 4.31 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.541 1.15 . . . . 0.0 109.29 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 2.3 mt-10 -61.11 -47.09 87.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 110.287 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 67' ' ' THR . . . . . 0.596 HG21 ' CD1' ' A' ' 100' ' ' PHE . 1.3 m -47.54 -57.37 5.49 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 110.373 -179.928 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 49.8 t-20 -49.21 -51.72 31.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.268 179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 6.2 mt-10 -55.15 -45.34 75.66 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.445 1.091 . . . . 0.0 110.263 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 70' ' ' LEU . . . . . 0.521 HD22 HG23 ' A' ' 15' ' ' ILE . 81.4 mt -60.83 -49.59 76.85 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.114 . . . . 0.0 109.333 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 33.5 mt -53.13 -34.86 58.61 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.525 1.141 . . . . 0.0 109.336 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 4.2 mtpm? -64.39 -45.54 87.21 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.312 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 73' ' ' GLU . . . . . 0.497 ' HB2' HD13 ' A' ' 15' ' ' ILE . 13.7 mt-10 -60.23 -51.5 69.29 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.468 1.105 . . . . 0.0 110.298 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 74' ' ' LEU . . . . . 0.77 HD11 HG12 ' A' ' 16' ' ' ILE . 1.7 mt -41.31 -63.06 0.74 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 0.0 109.331 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -61.28 -25.37 64.64 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.525 1.141 . . . . 0.0 111.0 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 76' ' ' SER . . . . . 0.427 ' N ' ' O ' ' A' ' 73' ' ' GLU . 0.3 OUTLIER -69.45 -40.72 77.02 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.54 0.788 . . . . 0.0 109.991 179.977 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 77' ' ' LEU . . . . . 0.906 HD11 HD12 ' A' ' 15' ' ' ILE . 59.4 mt -50.45 154.02 2.39 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 109.328 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 -163.29 0.18 Allowed 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.5 1.79 . . . . 0.0 111.006 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.5 mt -131.64 149.28 73.02 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 0.0 109.346 179.919 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.97 161.65 38.51 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.511 1.795 . . . . 0.0 111.026 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -66.61 -29.98 70.15 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 109.294 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -87.94 151.44 22.81 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 0.0 109.973 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 10.2 m -84.77 -41.56 16.03 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.537 1.148 . . . . 0.0 110.406 180.0 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -44.38 -34.23 1.93 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.132 . . . . 0.0 109.976 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 57.0 mm-40 -84.08 -39.76 19.14 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.555 1.159 . . . . 0.0 110.31 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 58.0 mt-30 -52.17 -40.71 61.85 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.463 1.102 . . . . 0.0 110.275 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.46 -57.88 4.32 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.126 . . . . 0.0 110.281 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 10.2 mm-40 -50.17 -28.09 6.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 110.295 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 19.0 mt-30 -73.28 -64.25 1.02 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 110.317 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 1.2 ptm180 -59.13 -36.84 75.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 0.0 110.282 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 36.9 mt -55.6 -53.39 57.1 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.279 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 19.6 mm100 -56.92 -45.06 82.96 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 110.309 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 93' ' ' LYS . . . . . 0.676 ' HG3' HD13 ' A' ' 74' ' ' LEU . 0.7 OUTLIER -57.59 -58.42 8.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.472 1.108 . . . . 0.0 109.285 -179.992 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 6.0 mm-40 -41.11 -52.05 3.31 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 110.277 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -61.08 -47.19 87.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.556 1.16 . . . . 0.0 110.299 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 96' ' ' LEU . . . . . 0.823 HD11 HD13 ' A' ' 16' ' ' ILE . 51.8 mt -48.3 -47.43 36.61 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.48 1.112 . . . . 0.0 109.336 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 1.9 mtp -59.55 -58.6 7.88 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.462 1.101 . . . . 0.0 110.976 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -55.79 -53.2 59.55 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.46 1.1 . . . . 0.0 109.286 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 12.7 m-20 -51.66 -54.74 24.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 109.306 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 100' ' ' PHE . . . . . 0.596 ' CD1' HG21 ' A' ' 67' ' ' THR . 21.0 t80 -54.77 -41.22 70.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 110.988 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 101' ' ' SER . . . . . 0.421 ' O ' ' N ' ' A' ' 104' ' ' LEU . 0.1 OUTLIER -61.69 -55.53 29.44 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.522 1.139 . . . . 0.0 110.009 179.977 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -48.57 -35.98 14.56 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.45 1.094 . . . . 0.0 109.312 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -77.51 -32.21 53.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.448 1.092 . . . . 0.0 109.342 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 104' ' ' LEU . . . . . 0.421 ' N ' ' O ' ' A' ' 101' ' ' SER . 10.8 tp -69.39 -62.79 1.24 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.502 1.126 . . . . 0.0 109.284 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 66.3 t30 -43.11 -43.46 4.48 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 109.257 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 106' ' ' ASN . . . . . 0.573 ' HB3' HG21 ' A' ' 30' ' ' THR . 1.1 t-20 -51.63 -53.59 36.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 109.308 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 107' ' ' PHE . . . . . . . . . . . . . 6.6 t80 -55.86 -43.62 77.3 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 111.005 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 108' ' ' GLN . . . . . 0.42 ' O ' ' N ' ' A' ' 111' ' ' GLN . 26.9 mt-30 -57.72 -65.02 0.7 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.453 1.095 . . . . 0.0 110.316 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -47.12 -25.13 0.8 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.466 1.103 . . . . 0.0 109.318 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 110' ' ' VAL . . . . . 0.757 HG22 ' HE2' ' A' ' 34' ' ' LYS . 16.9 t -83.53 -41.79 17.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.554 1.159 . . . . 0.0 109.294 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 111' ' ' GLN . . . . . 0.42 ' N ' ' O ' ' A' ' 108' ' ' GLN . 2.1 pt20 -55.13 -38.47 68.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 110.317 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 1.4 tmt_? -65.22 -62.64 1.42 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 110.289 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -43.15 -47.58 6.22 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.545 1.153 . . . . 0.0 110.28 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 114' ' ' VAL . . . . . . . . . . . . . 38.7 t -55.56 -50.04 69.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.521 1.138 . . . . 0.0 109.263 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 6.6 m -51.2 -49.03 61.79 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 109.996 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -53.76 -43.56 69.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 110.287 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.62 -52.33 65.28 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 109.274 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 11.1 mm-40 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.46 1.1 . . . . 0.0 110.355 179.953 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 3.9 m-20 . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 109.297 -0.631 . . . . 0.0 109.297 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 12' ' ' PHE . . . . . 0.63 ' CE1' HD11 ' A' ' 16' ' ' ILE . 31.9 t80 -43.86 -48.62 8.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.458 1.099 . . . . 0.0 111.029 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -65.22 -33.68 76.56 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 109.993 179.958 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 40.3 m -72.2 -39.12 68.82 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.508 1.13 . . . . 0.0 110.034 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 15' ' ' ILE . . . . . 0.755 HD12 HD11 ' A' ' 77' ' ' LEU . 43.0 mt -73.89 -45.07 50.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.467 1.105 . . . . 0.0 109.281 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 16' ' ' ILE . . . . . 0.747 HG12 HD11 ' A' ' 74' ' ' LEU . 0.4 OUTLIER -50.08 -65.96 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 0.0 109.296 179.99 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 17' ' ' GLN . . . . . 0.404 ' C ' ' O ' ' A' ' 16' ' ' ILE . 43.5 mt-30 -38.66 -53.46 1.62 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 110.313 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 28.2 m -56.51 -42.33 78.18 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.132 . . . . 0.0 110.378 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 19' ' ' CYS . . . . . 0.451 ' N ' ' O ' ' A' ' 16' ' ' ILE . 54.1 m -61.19 -57.68 11.44 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.549 1.155 . . . . 0.0 108.325 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 5.1 t -50.44 -55.07 17.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 109.984 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -52.11 -55.19 22.64 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.431 1.082 . . . . 0.0 110.961 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 71.8 m-20 -47.33 -52.37 16.63 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.492 0.76 . . . . 0.0 109.271 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 47.5 mt -47.48 -55.5 2.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.505 1.128 . . . . 0.0 109.295 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 73.6 mm-40 -47.44 -60.94 2.16 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.433 1.083 . . . . 0.0 110.291 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 25' ' ' ARG . . . . . 0.406 ' O ' ' N ' ' A' ' 28' ' ' GLN . 3.4 mpt_? -47.92 -55.31 10.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 110.277 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.823 ' HA ' HG23 ' A' ' 60' ' ' THR . 81.2 mt -44.3 -48.94 2.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.14 . . . . 0.0 109.321 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -69.76 -33.22 72.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.448 1.093 . . . . 0.0 109.991 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 28' ' ' GLN . . . . . 0.406 ' N ' ' O ' ' A' ' 25' ' ' ARG . 6.7 mt-30 -61.96 -64.48 0.92 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 110.287 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.639 ' O ' HD12 ' A' ' 33' ' ' ILE . . . -48.7 -39.97 26.56 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.522 1.139 . . . . 0.0 109.296 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 30' ' ' THR . . . . . 0.808 HG23 HG21 ' A' ' 110' ' ' VAL . 1.8 m -61.97 -28.44 69.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.559 1.162 . . . . 0.0 110.399 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -80.02 -37.91 33.09 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.477 1.111 . . . . 0.0 109.304 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 32' ' ' GLN . . . . . 0.676 ' HB3' HD13 ' A' ' 56' ' ' LEU . 1.1 mt-30 -62.48 -36.42 82.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 0.0 110.291 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.705 HG22 ' CE ' ' A' ' 37' ' ' MET . 2.8 mt -67.14 -45.17 87.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 34' ' ' LYS . . . . . 0.623 ' HE2' HG22 ' A' ' 110' ' ' VAL . 18.8 mttm -68.27 -31.55 71.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.11 . . . . 0.0 109.307 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 39.9 t-20 -78.28 -41.26 34.46 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 1.15 . . . . 0.0 109.354 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.55 ' HB2' HD21 ' A' ' 53' ' ' LEU . 37.3 mt -77.0 -14.69 59.81 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.328 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 37' ' ' MET . . . . . 0.705 ' CE ' HG22 ' A' ' 33' ' ' ILE . 3.5 ttm -62.17 -69.63 0.24 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.466 1.104 . . . . 0.0 110.995 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 0.0 110.034 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 52' ' ' ASN . . . . . 0.485 ' O ' ' N ' ' A' ' 56' ' ' LEU . 1.2 m-20 . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 53' ' ' LEU . . . . . 0.55 HD21 ' HB2' ' A' ' 36' ' ' LEU . 47.4 mt -39.92 -49.83 2.46 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 109.333 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 70.2 mt-30 -70.27 -36.76 74.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 110.302 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 55' ' ' GLN . . . . . 0.462 ' N ' ' O ' ' A' ' 52' ' ' ASN . 1.0 OUTLIER -70.72 -17.25 62.82 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.119 . . . . 0.0 110.288 -179.969 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 56' ' ' LEU . . . . . 0.676 HD13 ' HB3' ' A' ' 32' ' ' GLN . 8.5 mt -93.4 -29.94 15.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.551 1.157 . . . . 0.0 109.315 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 57' ' ' GLN . . . . . 0.403 ' OE1' HG11 ' A' ' 114' ' ' VAL . 34.0 mt-30 -71.84 -58.93 3.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 110.319 179.944 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 11.1 t-80 -49.43 -55.43 13.14 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.495 1.122 . . . . 0.0 109.603 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -43.21 -55.21 4.08 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 110.012 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 60' ' ' THR . . . . . 0.823 HG23 ' HA ' ' A' ' 26' ' ' ILE . 52.1 m -62.95 -49.76 73.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 110.394 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -41.69 -57.66 2.23 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.493 1.12 . . . . 0.0 109.32 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 62' ' ' GLN . . . . . 0.435 ' O ' ' N ' ' A' ' 65' ' ' LYS . 27.1 mm-40 -59.76 -56.32 23.31 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.553 1.158 . . . . 0.0 110.31 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 63' ' ' LEU . . . . . 0.425 ' C ' ' O ' ' A' ' 62' ' ' GLN . 5.7 mt -38.18 -46.04 1.01 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 109.326 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -63.72 -50.96 67.1 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.112 . . . . 0.0 109.325 179.946 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 65' ' ' LYS . . . . . 0.435 ' N ' ' O ' ' A' ' 62' ' ' GLN . 46.8 mttt -50.3 -29.44 9.77 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 109.27 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 8.8 mt-10 -80.14 -53.9 6.26 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 0.0 110.285 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 1.7 m -47.86 -40.61 21.93 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.49 1.119 . . . . 0.0 110.393 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 31.8 t30 -64.45 -44.47 91.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 109.318 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -64.14 -39.47 94.08 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.449 1.093 . . . . 0.0 110.28 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 72.8 mt -70.75 -49.81 42.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.482 1.114 . . . . 0.0 109.286 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 63.1 mt -53.69 -20.49 5.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.339 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 6.4 mtpm? -90.06 -33.73 16.2 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.108 . . . . 0.0 109.294 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 73' ' ' GLU . . . . . 0.433 ' HG3' HD13 ' A' ' 15' ' ' ILE . 5.4 pt-20 -79.93 -30.48 39.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.553 1.158 . . . . 0.0 110.255 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 74' ' ' LEU . . . . . 0.747 HD11 HG12 ' A' ' 16' ' ' ILE . 0.4 OUTLIER -58.87 -68.16 0.29 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.485 1.116 . . . . 0.0 109.237 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -53.11 -27.81 31.86 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.493 1.12 . . . . 0.0 110.994 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -58.13 -44.73 87.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 0.781 . . . . 0.0 110.003 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 77' ' ' LEU . . . . . 0.755 HD11 HD12 ' A' ' 15' ' ' ILE . 56.2 mt -41.87 156.83 0.22 Allowed Pre-proline 0 C--N 1.326 -0.443 0 O-C-N 124.479 1.112 . . . . 0.0 109.311 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 78' ' ' PRO . . . . . 0.707 ' C ' HD23 ' A' ' 79' ' ' LEU . 18.3 Cg_endo -75.02 172.66 15.93 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.501 1.79 . . . . 0.0 110.979 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 79' ' ' LEU . . . . . 0.766 HD23 ' N ' ' A' ' 79' ' ' LEU . 0.2 OUTLIER -105.15 150.13 38.46 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.104 . . . . 0.0 109.335 -179.983 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 166.59 28.88 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.504 1.792 . . . . 0.0 110.999 -179.96 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.99 -32.73 73.33 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.125 . . . . 0.0 109.295 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 2.2 m -81.43 139.86 35.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 110.026 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 34.7 m -82.51 -14.58 54.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.55 1.156 . . . . 0.0 110.428 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 33.2 t -69.62 -39.28 77.28 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.457 1.098 . . . . 0.0 110.003 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 62.3 mm-40 -78.74 -28.38 44.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 110.319 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 43.9 mt-30 -53.36 -60.44 3.3 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.544 1.152 . . . . 0.0 110.291 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 87' ' ' ARG . . . . . 0.408 ' CG ' ' N ' ' A' ' 88' ' ' GLN . 10.9 ptm180 -61.1 -47.23 87.27 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.432 1.083 . . . . 0.0 110.285 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 88' ' ' GLN . . . . . 0.408 ' N ' ' CG ' ' A' ' 87' ' ' ARG . 60.8 mm-40 -55.41 -25.09 33.83 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.498 1.124 . . . . 0.0 110.318 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 3.2 mt-30 -75.72 -61.39 1.94 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.496 1.122 . . . . 0.0 110.287 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 9.1 ptm180 -59.83 -35.9 75.69 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 110.281 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 35.6 mt -56.27 -53.48 56.73 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 109.29 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 92' ' ' GLN . . . . . 0.564 ' O ' HD12 ' A' ' 96' ' ' LEU . 12.5 mm100 -54.61 -57.3 11.99 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.493 1.121 . . . . 0.0 110.287 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 93' ' ' LYS . . . . . 0.461 ' HG3' HD13 ' A' ' 74' ' ' LEU . 0.2 OUTLIER -52.58 -57.99 8.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.429 1.081 . . . . 0.0 109.276 179.983 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 5.4 mm-40 -41.42 -52.62 3.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 0.0 110.273 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.13 -44.13 97.81 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.527 1.142 . . . . 0.0 110.262 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 96' ' ' LEU . . . . . 0.564 HD12 ' O ' ' A' ' 92' ' ' GLN . 1.3 mt -61.08 -34.88 75.61 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.524 1.14 . . . . 0.0 109.318 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 8.3 mtp -69.21 -37.74 78.22 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.489 1.118 . . . . 0.0 111.015 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -76.71 -51.49 11.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.533 1.145 . . . . 0.0 109.289 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -55.51 -39.11 70.07 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.147 . . . . 0.0 109.303 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 26.9 t80 -63.65 -36.19 83.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.091 . . . . 0.0 111.032 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 101' ' ' SER . . . . . 0.428 ' O ' ' N ' ' A' ' 104' ' ' LEU . 0.1 OUTLIER -62.11 -56.27 20.52 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.144 . . . . 0.0 109.981 179.982 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -48.83 -40.25 28.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.354 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -73.44 -28.69 62.11 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 109.277 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 104' ' ' LEU . . . . . 0.428 ' N ' ' O ' ' A' ' 101' ' ' SER . 11.1 tp -71.72 -64.16 0.98 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 0.0 109.298 179.96 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 33.8 t-20 -43.23 -43.27 4.68 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.539 1.149 . . . . 0.0 109.341 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 106' ' ' ASN . . . . . 0.652 ' HB3' HG21 ' A' ' 30' ' ' THR . 1.3 m-80 -51.2 -52.05 48.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 109.305 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 107' ' ' PHE . . . . . 0.466 ' O ' ' N ' ' A' ' 111' ' ' GLN . 7.2 t80 -57.39 -48.79 78.14 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.144 . . . . 0.0 110.998 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 10.9 mt-30 -54.74 -57.68 10.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.453 1.095 . . . . 0.0 110.351 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -54.41 -23.27 15.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.127 . . . . 0.0 109.311 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 110' ' ' VAL . . . . . 0.808 HG21 HG23 ' A' ' 30' ' ' THR . 36.6 t -87.59 -34.28 7.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 0.0 109.342 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 111' ' ' GLN . . . . . 0.466 ' N ' ' O ' ' A' ' 107' ' ' PHE . 0.9 OUTLIER -71.14 -33.12 69.77 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.529 1.143 . . . . 0.0 110.342 179.963 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 112' ' ' ARG . . . . . 0.403 ' HG3' ' N ' ' A' ' 113' ' ' ARG . 0.0 OUTLIER -80.07 -28.5 39.16 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.131 . . . . 0.0 110.298 179.967 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 113' ' ' ARG . . . . . 0.403 ' N ' ' HG3' ' A' ' 112' ' ' ARG . 0.0 OUTLIER -80.93 -21.52 40.4 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.129 . . . . 0.0 110.308 179.996 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 114' ' ' VAL . . . . . 0.763 HG23 ' O ' ' A' ' 110' ' ' VAL . 39.8 t -81.42 -44.03 20.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.317 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 6.8 m -61.13 -45.65 93.81 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.125 . . . . 0.0 109.973 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -57.3 -38.21 73.65 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 110.24 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 9.0 mmpt? -62.28 -49.55 75.24 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.503 1.127 . . . . 0.0 109.269 -179.953 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 3.5 mm-40 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 110.291 -179.999 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 11' ' ' ASP . . . . . 0.409 ' O ' ' N ' ' A' ' 14' ' ' SER . 17.6 t70 . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.325 -0.621 . . . . 0.0 109.325 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 12' ' ' PHE . . . . . 0.867 ' CE1' HD11 ' A' ' 16' ' ' ILE . 16.3 t80 -39.05 -58.39 1.14 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.436 1.085 . . . . 0.0 111.002 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 1.4 m -54.25 -40.95 68.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 110.022 179.95 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 14' ' ' SER . . . . . 0.409 ' N ' ' O ' ' A' ' 11' ' ' ASP . 66.6 m -63.21 -30.35 71.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.116 . . . . 0.0 109.968 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 15' ' ' ILE . . . . . 0.585 HD12 HD11 ' A' ' 77' ' ' LEU . 31.9 mt -84.49 -36.55 11.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.573 1.171 . . . . 0.0 109.304 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 16' ' ' ILE . . . . . 0.867 HD11 ' CE1' ' A' ' 12' ' ' PHE . 2.7 mm -54.56 -67.68 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 0.0 109.276 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -39.24 -58.38 1.19 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.498 1.124 . . . . 0.0 110.289 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 95.3 m -53.3 -41.36 65.55 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.099 . . . . 0.0 110.394 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 19' ' ' CYS . . . . . 0.404 ' N ' ' O ' ' A' ' 16' ' ' ILE . 44.1 m -64.62 -54.99 23.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.548 1.155 . . . . 0.0 108.319 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 29.0 p -54.89 -51.08 67.12 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.116 . . . . 0.0 110.015 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -54.46 -52.63 43.54 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.515 1.134 . . . . 0.0 110.999 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 87.2 m-20 -49.19 -51.7 31.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 0.767 . . . . 0.0 109.275 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 23' ' ' ILE . . . . . 0.576 ' HA ' HD12 ' A' ' 26' ' ' ILE . 31.0 mt -47.12 -54.5 2.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 109.269 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 8.7 mt-30 -49.3 -60.37 2.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 110.265 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 25' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -45.24 -49.67 12.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 110.337 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.688 ' HA ' HG23 ' A' ' 60' ' ' THR . 66.0 mt -50.23 -58.53 1.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.562 1.163 . . . . 0.0 109.295 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -61.73 -31.94 72.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 109.97 -179.936 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 2.8 mt-30 -64.79 -65.03 0.73 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.117 . . . . 0.0 110.346 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.591 ' HB3' ' OG1' ' A' ' 60' ' ' THR . . . -50.19 -37.29 34.36 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.491 1.12 . . . . 0.0 109.321 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 30' ' ' THR . . . . . 0.784 HG21 ' HB3' ' A' ' 106' ' ' ASN . 1.4 m -64.65 -27.59 69.03 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 110.418 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -75.17 -42.73 55.27 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.535 1.147 . . . . 0.0 109.32 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 32' ' ' GLN . . . . . 0.605 ' HB3' HD13 ' A' ' 56' ' ' LEU . 0.5 OUTLIER -60.45 -50.41 73.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.099 . . . . 0.0 110.303 179.983 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.595 HG22 ' CE ' ' A' ' 37' ' ' MET . 6.1 mt -48.31 -39.11 9.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.45 1.094 . . . . 0.0 109.287 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 34' ' ' LYS . . . . . 0.802 ' HE2' HG22 ' A' ' 110' ' ' VAL . 14.9 mttm -74.13 -29.65 61.91 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.547 1.154 . . . . 0.0 109.312 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 35' ' ' ASN . . . . . 0.46 ' HB3' ' NE2' ' A' ' 32' ' ' GLN . 1.0 OUTLIER -76.57 -43.65 38.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.122 . . . . 0.0 109.265 179.996 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.529 ' CD1' ' CD1' ' A' ' 56' ' ' LEU . 8.8 mt -75.46 -13.99 60.41 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 37' ' ' MET . . . . . 0.595 ' CE ' HG22 ' A' ' 33' ' ' ILE . 4.2 ttm -63.94 -60.78 2.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 110.984 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 83.3 p . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 0.0 109.981 -179.973 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 52' ' ' ASN . . . . . 0.466 ' O ' ' N ' ' A' ' 56' ' ' LEU . 1.6 m-20 . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 53' ' ' LEU . . . . . 0.421 ' CD2' ' HB2' ' A' ' 36' ' ' LEU . 37.2 mt -43.54 -48.85 7.51 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 109.279 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 6.0 mt-30 -70.81 -33.57 70.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.448 1.092 . . . . 0.0 110.323 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -74.55 -14.88 60.85 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 110.285 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 56' ' ' LEU . . . . . 0.605 HD13 ' HB3' ' A' ' 32' ' ' GLN . 11.0 mt -94.78 -34.25 12.57 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 109.289 -179.952 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 37.4 mt-30 -74.99 -49.3 20.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 110.314 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 8.5 t60 -57.98 -58.59 7.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 109.596 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -41.53 -49.25 4.03 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.983 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 60' ' ' THR . . . . . 0.688 HG23 ' HA ' ' A' ' 26' ' ' ILE . 47.5 m -67.32 -51.53 51.45 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.121 . . . . 0.0 110.394 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 16.8 t-20 -41.35 -53.41 3.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.302 -179.972 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 62' ' ' GLN . . . . . 0.421 ' O ' ' C ' ' A' ' 63' ' ' LEU . 1.8 mm-40 -60.93 -58.71 7.31 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.484 1.115 . . . . 0.0 110.32 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 63' ' ' LEU . . . . . 0.421 ' C ' ' O ' ' A' ' 62' ' ' GLN . 11.6 mt -38.5 -58.61 1.01 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 109.253 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -47.96 -54.93 11.25 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.52 1.138 . . . . 0.0 109.281 -179.948 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -46.35 -50.83 15.88 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.565 1.165 . . . . 0.0 109.331 179.976 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 35.7 mt-10 -59.7 -45.4 92.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.459 1.1 . . . . 0.0 110.324 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 1.3 m -50.17 -56.33 11.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 110.398 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 1.5 t-20 -55.11 -38.16 67.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.527 1.142 . . . . 0.0 109.294 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 29.4 mt-10 -66.5 -39.25 88.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 110.298 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 62.1 mt -75.26 -39.81 59.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 109.31 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 70.4 mt -61.6 -17.97 57.42 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.512 1.132 . . . . 0.0 109.311 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -92.55 -36.31 13.11 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.145 . . . . 0.0 109.246 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 73' ' ' GLU . . . . . 0.55 ' HG3' HD13 ' A' ' 15' ' ' ILE . 5.9 pt-20 -76.12 -23.5 54.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.109 . . . . 0.0 110.302 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 74' ' ' LEU . . . . . 0.618 HD22 ' CE2' ' A' ' 12' ' ' PHE . 1.7 mt -66.67 -64.19 0.91 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 109.262 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -59.02 -22.06 54.34 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.512 1.132 . . . . 0.0 110.95 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -62.91 -42.56 99.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.462 0.742 . . . . 0.0 109.959 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 77' ' ' LEU . . . . . 0.585 HD11 HD12 ' A' ' 15' ' ' ILE . 59.7 mt -43.14 156.89 0.25 Allowed Pre-proline 0 C--N 1.324 -0.517 0 O-C-N 124.516 1.135 . . . . 0.0 109.293 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 -164.78 0.25 Allowed 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.487 1.783 . . . . 0.0 110.95 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 79' ' ' LEU . . . . . 0.426 ' HA ' ' HD3' ' A' ' 80' ' ' PRO . 1.4 mt -119.28 141.78 31.19 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.458 1.099 . . . . 0.0 109.271 -179.96 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 80' ' ' PRO . . . . . 0.426 ' HD3' ' HA ' ' A' ' 79' ' ' LEU . 18.2 Cg_endo -75.02 152.11 40.26 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.507 1.793 . . . . 0.0 110.996 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 81' ' ' LEU . . . . . 0.681 HD22 ' H ' ' A' ' 81' ' ' LEU . 2.3 mm? -48.06 -37.08 14.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 109.286 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -86.09 149.61 25.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 110.045 179.944 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 22.9 m -87.39 -33.37 19.14 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.126 . . . . 0.0 110.407 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -49.93 -33.58 17.93 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.154 . . . . 0.0 110.033 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 42.2 mm-40 -83.66 -25.7 30.51 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.488 1.118 . . . . 0.0 110.277 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 86' ' ' GLN . . . . . 0.425 ' HG2' ' CD2' ' A' ' 79' ' ' LEU . 64.4 mt-30 -63.84 -35.19 79.83 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.518 1.136 . . . . 0.0 110.342 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -76.71 -58.09 3.48 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.536 1.147 . . . . 0.0 110.279 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 6.4 mt-30 -47.67 -31.43 4.63 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.516 1.135 . . . . 0.0 110.268 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 13.9 mt-30 -65.72 -67.99 0.4 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.49 1.119 . . . . 0.0 110.268 -179.953 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 10.3 ptm180 -58.2 -39.64 79.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 110.304 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 91' ' ' LEU . . . . . 0.4 HD23 ' HA ' ' A' ' 91' ' ' LEU . 20.2 mt -52.26 -51.89 55.81 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 109.331 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 92' ' ' GLN . . . . . 0.443 ' C ' HD12 ' A' ' 96' ' ' LEU . 14.1 mm100 -56.46 -62.98 1.35 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.5 1.125 . . . . 0.0 110.295 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 3.0 ttpt -45.68 -53.45 9.32 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 109.3 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 22.5 mm-40 -45.1 -52.23 9.36 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.507 1.129 . . . . 0.0 110.32 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 1.2 mmt180 -63.55 -41.93 98.39 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.478 1.111 . . . . 0.0 110.274 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 96' ' ' LEU . . . . . 0.443 HD12 ' C ' ' A' ' 92' ' ' GLN . 1.3 mt -60.18 -43.63 95.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.129 . . . . 0.0 109.262 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 2.2 mtp -60.12 -37.22 79.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.134 . . . . 0.0 111.006 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -78.29 -46.69 19.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.441 1.088 . . . . 0.0 109.306 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 -60.31 -49.05 79.13 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 109.324 179.956 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 100' ' ' PHE . . . . . 0.525 ' HB2' HD11 ' A' ' 23' ' ' ILE . 24.0 t80 -53.62 -30.2 41.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.54 1.15 . . . . 0.0 111.007 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 101' ' ' SER . . . . . 0.423 ' O ' ' N ' ' A' ' 104' ' ' LEU . 0.3 OUTLIER -70.12 -56.09 7.76 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.441 1.088 . . . . 0.0 110.041 179.986 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -45.65 -40.58 9.27 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.534 1.146 . . . . 0.0 109.31 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -72.87 -37.56 67.3 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.127 . . . . 0.0 109.283 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 104' ' ' LEU . . . . . 0.423 ' N ' ' O ' ' A' ' 101' ' ' SER . 10.8 tp -63.23 -60.01 3.97 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.47 1.106 . . . . 0.0 109.343 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 58.6 t-20 -41.98 -45.04 3.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 109.293 179.964 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 106' ' ' ASN . . . . . 0.784 ' HB3' HG21 ' A' ' 30' ' ' THR . 0.9 OUTLIER -50.78 -62.95 1.3 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 109.3 -179.983 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 107' ' ' PHE . . . . . 0.416 ' O ' ' N ' ' A' ' 111' ' ' GLN . 6.4 t80 -47.11 -48.29 22.99 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.111 . . . . 0.0 111.007 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 15.6 mt-30 -55.34 -58.97 5.52 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.475 1.109 . . . . 0.0 110.296 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -54.22 -20.57 7.17 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.135 . . . . 0.0 109.309 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 110' ' ' VAL . . . . . 0.835 ' O ' HG23 ' A' ' 114' ' ' VAL . 38.5 t -89.75 -31.78 5.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.501 1.126 . . . . 0.0 109.259 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 111' ' ' GLN . . . . . 0.416 ' N ' ' O ' ' A' ' 107' ' ' PHE . 2.4 pt20 -69.11 -35.74 76.77 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 110.307 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -76.25 -32.02 58.63 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.535 1.147 . . . . 0.0 110.292 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -76.25 -24.21 54.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 110.286 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 114' ' ' VAL . . . . . 0.835 HG23 ' O ' ' A' ' 110' ' ' VAL . 39.3 t -74.1 -67.67 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.468 1.105 . . . . 0.0 109.312 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -41.03 -47.65 3.11 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.522 1.139 . . . . 0.0 110.038 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 5.0 mt-10 -54.78 -43.78 73.11 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 0.0 110.312 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 117' ' ' LYS . . . . . 0.435 ' N ' ' O ' ' A' ' 114' ' ' VAL . 7.5 mmmt -58.87 -51.45 69.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.458 1.098 . . . . 0.0 109.26 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 4.7 mm-40 . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.527 1.142 . . . . 0.0 110.293 179.979 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 27.4 t0 . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 12' ' ' PHE . . . . . 0.622 ' CE1' HD11 ' A' ' 16' ' ' ILE . 25.0 t80 -39.5 -54.03 2.0 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.525 1.141 . . . . 0.0 110.972 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 13' ' ' SER . . . . . 0.409 ' O ' ' C ' ' A' ' 14' ' ' SER . 0.4 OUTLIER -57.07 -69.86 0.14 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.538 1.149 . . . . 0.0 110.02 -179.983 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 14' ' ' SER . . . . . 0.409 ' C ' ' O ' ' A' ' 13' ' ' SER . 2.0 m -38.82 -46.94 1.34 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.476 1.11 . . . . 0.0 109.977 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 15' ' ' ILE . . . . . 0.427 ' O ' ' C ' ' A' ' 16' ' ' ILE . 18.9 mt -64.3 -66.3 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.522 1.138 . . . . 0.0 109.267 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 16' ' ' ILE . . . . . 0.871 HD13 HD11 ' A' ' 96' ' ' LEU . 0.7 OUTLIER -38.08 -65.35 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.133 . . . . 0.0 109.29 -179.975 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 38.2 mt-30 -42.51 -47.17 5.06 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 110.306 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 90.5 m -62.08 -41.16 97.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.134 . . . . 0.0 110.409 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 22.1 m -63.22 -50.82 68.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.482 1.114 . . . . 0.0 108.32 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 5.0 t -51.04 -54.64 22.9 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 109.952 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -54.2 -60.51 8.37 Favored Glycine 0 CA--C 1.531 1.064 0 O-C-N 124.499 1.124 . . . . 0.0 110.974 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 80.4 m-20 -43.45 -55.97 3.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 0.764 . . . . 0.0 109.266 -179.958 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 23' ' ' ILE . . . . . 0.67 ' HA ' HD12 ' A' ' 26' ' ' ILE . 66.4 mt -41.43 -63.08 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.523 1.14 . . . . 0.0 109.291 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 61.3 mt-30 -39.26 -62.61 0.63 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.478 1.111 . . . . 0.0 110.279 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 25' ' ' ARG . . . . . 0.421 ' O ' ' N ' ' A' ' 28' ' ' GLN . 0.0 OUTLIER -46.67 -55.78 7.18 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.145 . . . . 0.0 110.327 179.982 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.811 ' HA ' HG23 ' A' ' 60' ' ' THR . 19.3 mt -43.79 -50.55 1.59 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.464 1.103 . . . . 0.0 109.302 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 1.5 t -68.4 -32.46 72.52 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.475 1.11 . . . . 0.0 110.009 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 28' ' ' GLN . . . . . 0.421 ' N ' ' O ' ' A' ' 25' ' ' ARG . 13.1 mt-30 -65.53 -65.78 0.63 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 0.0 110.263 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.705 ' HB3' ' OG1' ' A' ' 60' ' ' THR . . . -48.15 -40.78 24.87 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.11 . . . . 0.0 109.26 -179.949 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 30' ' ' THR . . . . . 0.858 HG21 ' HB3' ' A' ' 106' ' ' ASN . 1.7 m -61.27 -28.32 69.1 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 110.383 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 31' ' ' ALA . . . . . 0.414 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -79.4 -39.03 33.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.427 1.08 . . . . 0.0 109.297 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -59.27 -38.13 79.37 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.5 1.125 . . . . 0.0 110.287 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.691 HD12 ' O ' ' A' ' 29' ' ' ALA . 1.8 mt -65.31 -46.49 90.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.499 1.124 . . . . 0.0 109.34 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 34' ' ' LYS . . . . . 0.8 ' HE2' HG22 ' A' ' 110' ' ' VAL . 21.4 mttm -66.26 -34.39 77.89 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.528 1.142 . . . . 0.0 109.331 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 14.2 m-20 -73.82 -46.4 45.37 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.435 1.084 . . . . 0.0 109.333 179.954 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 36' ' ' LEU . . . . . . . . . . . . . 41.4 mt -72.88 -13.66 61.32 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.515 1.134 . . . . 0.0 109.317 179.929 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 37' ' ' MET . . . . . 0.51 ' CE ' HG22 ' A' ' 33' ' ' ILE . 2.8 ttm -61.7 -70.05 0.21 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 111.003 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.523 1.14 . . . . 0.0 109.974 -179.968 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 1.9 t-20 . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 53' ' ' LEU . . . . . . . . . . . . . 33.2 mt -41.9 -63.63 0.7 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.475 1.109 . . . . 0.0 109.315 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 54' ' ' GLN . . . . . 0.428 ' O ' ' N ' ' A' ' 57' ' ' GLN . 0.3 OUTLIER -49.39 -68.19 0.2 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 110.285 179.985 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -38.37 -43.48 0.82 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.132 . . . . 0.0 110.286 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 4.4 mt -63.69 -51.45 65.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 0.0 109.288 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 57' ' ' GLN . . . . . 0.428 ' N ' ' O ' ' A' ' 54' ' ' GLN . 36.1 mt-30 -52.67 -60.07 3.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 110.265 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 84.0 t60 -46.83 -56.21 6.66 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.522 1.139 . . . . 0.0 109.625 -179.958 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 3.5 m -40.13 -60.56 1.03 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.981 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 60' ' ' THR . . . . . 0.811 HG23 ' HA ' ' A' ' 26' ' ' ILE . 40.3 m -60.74 -40.21 91.55 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.478 1.112 . . . . 0.0 110.409 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 19.1 t-20 -47.41 -60.45 2.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.492 1.12 . . . . 0.0 109.273 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 62' ' ' GLN . . . . . 0.411 ' O ' ' C ' ' A' ' 63' ' ' LEU . 3.8 mm-40 -53.8 -60.05 3.82 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 1.115 . . . . 0.0 110.317 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 63' ' ' LEU . . . . . 0.411 ' C ' ' O ' ' A' ' 62' ' ' GLN . 10.5 mt -38.81 -53.26 1.7 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.477 1.11 . . . . 0.0 109.315 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -49.3 -56.96 7.74 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 109.274 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 7.6 mtmt -44.83 -43.05 8.43 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.53 1.144 . . . . 0.0 109.344 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -72.13 -49.8 33.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 110.306 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 2.0 m -47.86 -55.2 10.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.467 1.105 . . . . 0.0 110.429 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 13.5 t-20 -59.34 -50.17 75.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.131 . . . . 0.0 109.284 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 3.8 mm-40 -54.96 -41.85 71.63 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.526 1.141 . . . . 0.0 110.301 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 70' ' ' LEU . . . . . 0.515 ' CD2' ' OE2' ' A' ' 73' ' ' GLU . 74.5 mt -67.08 -52.47 41.63 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.548 1.155 . . . . 0.0 109.329 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 46.9 mt -50.34 -22.5 1.85 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 109.336 179.959 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 59.9 mttt -80.63 -49.13 11.66 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.449 1.093 . . . . 0.0 109.281 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 73' ' ' GLU . . . . . 0.515 ' OE2' ' CD2' ' A' ' 70' ' ' LEU . 3.3 pt-20 -63.27 -29.11 70.5 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.53 1.144 . . . . 0.0 110.308 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 74' ' ' LEU . . . . . 0.706 HD11 HG12 ' A' ' 16' ' ' ILE . 0.4 OUTLIER -55.15 -70.18 0.11 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.52 1.137 . . . . 0.0 109.304 -179.976 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -53.43 -30.07 40.34 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.473 1.108 . . . . 0.0 110.99 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 9.2 m -57.7 -38.42 75.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.507 0.769 . . . . 0.0 109.988 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 60.0 mt -49.09 156.31 0.98 Allowed Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 109.276 -179.953 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 -166.73 0.36 Allowed 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.45 1.763 . . . . 0.0 110.983 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.5 mt -130.6 149.65 74.11 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.136 . . . . 0.0 109.26 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 165.88 30.33 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.537 1.809 . . . . 0.0 111.013 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -68.36 -32.41 72.48 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.451 1.094 . . . . 0.0 109.309 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -82.35 136.98 34.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 110.019 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 85.3 m -75.84 -37.9 58.57 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.472 1.107 . . . . 0.0 110.41 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 84' ' ' SER . . . . . 0.444 ' O ' ' CG ' ' A' ' 88' ' ' GLN . 0.4 OUTLIER -49.34 -32.36 11.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.45 1.094 . . . . 0.0 110.003 179.956 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 10.4 mm-40 -87.94 -31.27 19.5 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.099 . . . . 0.0 110.305 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 31.0 mt-30 -52.83 -69.75 0.11 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.476 1.11 . . . . 0.0 110.268 -179.972 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 87' ' ' ARG . . . . . 0.493 ' CZ ' ' HB3' ' A' ' 87' ' ' ARG . 4.6 ptp180 -51.34 -46.75 62.77 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.498 1.124 . . . . 0.0 110.284 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 88' ' ' GLN . . . . . 0.444 ' CG ' ' O ' ' A' ' 84' ' ' SER . 61.9 mm-40 -51.97 -32.27 32.81 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.453 1.095 . . . . 0.0 110.314 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 89' ' ' GLN . . . . . 0.532 ' HG2' ' CE2' ' A' ' 12' ' ' PHE . 0.0 OUTLIER -70.92 -67.08 0.53 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 0.0 110.302 -179.997 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -52.99 -36.28 60.16 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.148 . . . . 0.0 110.297 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 62.9 mt -60.04 -46.04 90.82 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 109.238 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 7.0 mm-40 -60.04 -45.19 93.63 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 110.311 -179.958 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 93' ' ' LYS . . . . . 0.444 ' HG3' HD13 ' A' ' 74' ' ' LEU . 6.6 ttpt -62.86 -51.05 68.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.456 1.097 . . . . 0.0 109.265 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 11.4 mm-40 -41.84 -57.05 2.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 0.0 110.328 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 95' ' ' ARG . . . . . 0.401 ' O ' ' OD1' ' A' ' 99' ' ' ASP . 0.6 OUTLIER -58.08 -48.61 79.61 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.521 1.138 . . . . 0.0 110.321 179.93 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 96' ' ' LEU . . . . . 0.871 HD11 HD13 ' A' ' 16' ' ' ILE . 49.4 mt -48.25 -47.34 36.03 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.107 . . . . 0.0 109.312 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 97' ' ' MET . . . . . 0.435 ' HA ' ' HE2' ' A' ' 97' ' ' MET . 0.1 OUTLIER -56.85 -50.33 72.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 110.976 -179.966 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -64.49 -60.56 3.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.276 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 99' ' ' ASP . . . . . 0.401 ' OD1' ' O ' ' A' ' 95' ' ' ARG . 0.9 OUTLIER -40.17 -56.4 1.92 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 109.301 -179.983 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 100' ' ' PHE . . . . . 0.4 ' O ' ' HB3' ' A' ' 103' ' ' ALA . 10.4 t80 -51.17 -55.11 19.57 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.114 . . . . 0.0 111.043 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 101' ' ' SER . . . . . 0.54 ' O ' ' N ' ' A' ' 105' ' ' ASN . 0.0 OUTLIER -44.93 -70.02 0.12 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.54 1.15 . . . . 0.0 110.026 179.977 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 102' ' ' ALA . . . . . 0.474 ' C ' ' O ' ' A' ' 101' ' ' SER . . . -34.97 -40.81 0.12 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 0.0 109.326 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 103' ' ' ALA . . . . . 0.4 ' HB3' ' O ' ' A' ' 100' ' ' PHE . . . -76.48 -52.76 9.19 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.56 1.162 . . . . 0.0 109.282 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 104' ' ' LEU . . . . . 0.655 HD13 ' N ' ' A' ' 105' ' ' ASN . 0.2 OUTLIER -56.5 -54.49 45.15 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.477 1.11 . . . . 0.0 109.281 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 105' ' ' ASN . . . . . 0.655 ' N ' HD13 ' A' ' 104' ' ' LEU . 4.0 t-20 -46.45 -44.21 17.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.527 1.142 . . . . 0.0 109.317 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 106' ' ' ASN . . . . . 0.858 ' HB3' HG21 ' A' ' 30' ' ' THR . 1.0 OUTLIER -52.65 -56.15 17.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.243 -179.981 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 107' ' ' PHE . . . . . . . . . . . . . 8.8 t80 -56.04 -35.65 67.14 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.533 1.146 . . . . 0.0 111.008 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 5.3 mm-40 -63.19 -58.08 8.39 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.493 1.121 . . . . 0.0 110.34 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -56.35 -22.2 29.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 0.0 109.281 -179.961 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 110' ' ' VAL . . . . . 0.8 HG22 ' HE2' ' A' ' 34' ' ' LYS . 53.2 t -87.27 -28.36 5.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.491 1.119 . . . . 0.0 109.324 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 1.7 pt20 -72.18 -34.7 68.63 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.147 . . . . 0.0 110.301 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 1.6 ppt_? -81.39 -30.22 33.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.59 1.181 . . . . 0.0 110.337 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -78.47 -19.21 53.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 110.298 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 114' ' ' VAL . . . . . 0.792 HG23 ' O ' ' A' ' 110' ' ' VAL . 17.6 t -81.2 -52.63 13.74 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.44 1.087 . . . . 0.0 109.306 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 4.0 m -47.84 -46.7 31.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 110.016 -179.968 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 1.7 tm-20 -53.31 -55.2 26.67 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.488 1.118 . . . . 0.0 110.31 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -47.88 -40.24 21.05 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.539 1.149 . . . . 0.0 109.256 -179.945 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 4.1 mm-40 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 0.0 110.331 179.98 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 11' ' ' ASP . . . . . 0.444 ' O ' ' N ' ' A' ' 14' ' ' SER . 13.2 t70 . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.325 -0.621 . . . . 0.0 109.325 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 12' ' ' PHE . . . . . 0.826 ' CE1' HD11 ' A' ' 16' ' ' ILE . 21.9 t80 -34.87 -60.32 0.45 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 110.973 -179.961 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -52.7 -45.65 66.98 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 110.006 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 14' ' ' SER . . . . . 0.444 ' N ' ' O ' ' A' ' 11' ' ' ASP . 74.7 m -58.9 -28.59 66.33 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.456 1.098 . . . . 0.0 110.015 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 15' ' ' ILE . . . . . 0.778 HD12 HD11 ' A' ' 77' ' ' LEU . 19.8 mt -86.45 -33.44 7.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 109.326 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 16' ' ' ILE . . . . . 0.826 HD11 ' CE1' ' A' ' 12' ' ' PHE . 4.1 mm -57.68 -67.69 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.52 1.138 . . . . 0.0 109.299 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 17' ' ' GLN . . . . . 0.4 ' C ' ' O ' ' A' ' 16' ' ' ILE . 0.0 OUTLIER -38.97 -59.45 0.97 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.31 -179.972 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 87.1 m -50.4 -44.51 55.09 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.508 1.13 . . . . 0.0 110.413 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 19' ' ' CYS . . . . . 0.565 ' HB3' HD22 ' A' ' 96' ' ' LEU . 26.4 m -61.2 -50.99 70.88 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.142 . . . . 0.0 108.318 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 4.6 t -56.07 -62.87 1.42 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 110.059 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -46.45 -58.29 5.99 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.458 1.099 . . . . 0.0 111.022 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 87.6 m-20 -42.11 -59.03 1.9 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.548 0.793 . . . . 0.0 109.338 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 23' ' ' ILE . . . . . 0.687 ' HA ' HD12 ' A' ' 26' ' ' ILE . 60.3 mt -41.81 -60.42 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 0.0 109.332 179.936 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 2.2 mt-30 -41.56 -62.15 0.93 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 110.287 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 25' ' ' ARG . . . . . 0.423 ' O ' ' N ' ' A' ' 28' ' ' GLN . 0.0 OUTLIER -46.98 -56.47 6.35 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.455 1.097 . . . . 0.0 110.291 179.966 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.782 ' HA ' HG23 ' A' ' 60' ' ' THR . 25.7 mt -42.09 -53.38 0.75 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.489 1.118 . . . . 0.0 109.297 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -65.09 -35.49 81.29 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 110.037 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 28' ' ' GLN . . . . . 0.426 ' O ' ' N ' ' A' ' 31' ' ' ALA . 13.1 mt-30 -63.13 -66.36 0.55 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 110.26 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.641 ' HB3' ' OG1' ' A' ' 60' ' ' THR . . . -46.82 -42.01 16.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.332 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 30' ' ' THR . . . . . 0.766 HG21 ' HB3' ' A' ' 106' ' ' ASN . 2.2 m -58.18 -32.33 68.12 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 110.416 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 31' ' ' ALA . . . . . 0.426 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -73.8 -40.05 63.68 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 109.333 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 32' ' ' GLN . . . . . 0.574 ' HB3' HD13 ' A' ' 56' ' ' LEU . 0.5 OUTLIER -56.85 -44.74 82.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.56 1.163 . . . . 0.0 110.274 -179.96 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.629 HG22 ' CE ' ' A' ' 37' ' ' MET . 2.7 mt -61.47 -43.09 96.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 109.329 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 34' ' ' LYS . . . . . 0.732 ' HE2' HG21 ' A' ' 110' ' ' VAL . 31.2 mtmt -65.99 -34.65 78.58 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 109.289 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 6.9 m-20 -74.11 -48.04 32.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.123 . . . . 0.0 109.305 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.49 HD13 ' HB3' ' A' ' 52' ' ' ASN . 22.4 mt -70.74 -13.4 62.05 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.529 1.143 . . . . 0.0 109.328 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 37' ' ' MET . . . . . 0.629 ' CE ' HG22 ' A' ' 33' ' ' ILE . 2.6 ttm -62.78 -68.56 0.33 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 110.991 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 38' ' ' SER . . . . . 0.412 ' C ' ' O ' ' A' ' 37' ' ' MET . 0.3 OUTLIER . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.513 1.133 . . . . 0.0 110.015 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 52' ' ' ASN . . . . . 0.49 ' HB3' HD13 ' A' ' 36' ' ' LEU . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 109.284 -0.636 . . . . 0.0 109.284 . . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 53' ' ' LEU . . . . . . . . . . . . . 17.7 mt -50.85 -61.78 2.01 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.122 . . . . 0.0 109.371 179.932 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 24.6 mm100 -47.07 -66.34 0.42 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 110.309 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -40.52 -51.94 2.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.118 . . . . 0.0 110.309 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 56' ' ' LEU . . . . . 0.574 HD13 ' HB3' ' A' ' 32' ' ' GLN . 7.3 mt -54.57 -59.26 4.94 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.557 1.16 . . . . 0.0 109.263 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 57' ' ' GLN . . . . . 0.433 ' HA ' ' CZ ' ' A' ' 107' ' ' PHE . 37.6 mt-30 -49.14 -62.01 1.77 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.156 . . . . 0.0 110.305 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 58' ' ' HIS . . . . . 0.461 ' CD2' HE21 ' A' ' 62' ' ' GLN . 1.5 t-160 -44.01 -57.31 3.42 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.497 1.123 . . . . 0.0 109.579 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 2.2 m -41.19 -60.32 1.27 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.458 1.099 . . . . 0.0 110.05 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 60' ' ' THR . . . . . 0.782 HG23 ' HA ' ' A' ' 26' ' ' ILE . 53.8 m -59.62 -40.6 88.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 110.415 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 7.6 t30 -46.44 -61.33 1.85 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.463 1.102 . . . . 0.0 109.292 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 62' ' ' GLN . . . . . 0.461 HE21 ' CD2' ' A' ' 58' ' ' HIS . 2.1 mm-40 -56.76 -56.99 14.46 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 110.294 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 63' ' ' LEU . . . . . 0.416 ' C ' ' O ' ' A' ' 62' ' ' GLN . 6.2 mt -39.03 -50.56 1.81 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.448 1.092 . . . . 0.0 109.287 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -56.86 -53.12 61.58 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.119 . . . . 0.0 109.306 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 5.3 mtmt -46.13 -43.92 15.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 109.282 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 29.0 mt-10 -71.48 -50.02 35.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 110.278 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 7.5 m -48.62 -56.05 9.51 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.459 1.099 . . . . 0.0 110.383 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 14.4 t-20 -57.26 -40.25 77.29 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.561 1.163 . . . . 0.0 109.316 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -63.98 -42.26 97.29 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.486 1.116 . . . . 0.0 110.294 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 70' ' ' LEU . . . . . 0.42 HD22 HG23 ' A' ' 15' ' ' ILE . 70.0 mt -68.53 -48.35 64.55 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.477 1.111 . . . . 0.0 109.322 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 71' ' ' LEU . . . . . 0.611 HD13 ' HE3' ' A' ' 97' ' ' MET . 61.6 mt -54.0 -21.48 8.28 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.451 1.094 . . . . 0.0 109.245 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 72' ' ' LYS . . . . . 0.419 ' HG2' ' N ' ' A' ' 73' ' ' GLU . 0.2 OUTLIER -88.72 -36.79 15.97 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.546 1.153 . . . . 0.0 109.338 179.986 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 73' ' ' GLU . . . . . 0.456 ' HG3' HD13 ' A' ' 15' ' ' ILE . 5.4 pt-20 -76.98 -24.54 52.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.145 . . . . 0.0 110.296 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 74' ' ' LEU . . . . . 0.551 HD22 ' CE2' ' A' ' 12' ' ' PHE . 1.2 mt -62.96 -67.72 0.4 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.441 1.088 . . . . 0.0 109.316 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -56.0 -25.73 46.76 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.552 1.157 . . . . 0.0 110.975 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -60.13 -39.51 86.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.442 0.731 . . . . 0.0 110.034 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 77' ' ' LEU . . . . . 0.778 HD11 HD12 ' A' ' 15' ' ' ILE . 48.8 mt -48.08 157.37 0.65 Allowed Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.131 . . . . 0.0 109.271 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 -166.44 0.34 Allowed 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.497 1.788 . . . . 0.0 110.999 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.4 mt -122.92 145.06 44.59 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 109.298 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 167.69 26.49 Favored 'Trans proline' 0 C--N 1.359 1.13 0 O-C-N 124.472 1.775 . . . . 0.0 110.985 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.29 -32.69 72.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 0.0 109.289 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -84.89 146.89 27.05 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.127 . . . . 0.0 109.983 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 83' ' ' THR . . . . . 0.416 ' O ' ' N ' ' A' ' 86' ' ' GLN . 90.7 m -82.47 -44.5 15.93 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 110.425 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -41.38 -34.41 0.52 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.992 -179.955 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 28.8 mm-40 -82.72 -42.6 17.85 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.452 1.095 . . . . 0.0 110.316 179.956 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 86' ' ' GLN . . . . . 0.416 ' N ' ' O ' ' A' ' 83' ' ' THR . 49.6 mt-30 -47.42 -45.98 25.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.148 . . . . 0.0 110.32 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.08 -61.24 1.95 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.486 1.116 . . . . 0.0 110.263 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 99.1 mm-40 -44.74 -28.72 0.66 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.118 . . . . 0.0 110.277 -179.951 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 22.6 mt-30 -70.34 -67.77 0.47 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 0.0 110.31 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 1.8 ptm85 -57.9 -36.92 73.11 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 110.308 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 33.5 mt -55.35 -56.56 18.65 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.531 1.145 . . . . 0.0 109.31 179.943 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 92' ' ' GLN . . . . . 0.408 ' C ' HD12 ' A' ' 96' ' ' LEU . 15.0 mm100 -53.11 -59.01 5.09 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 1.128 . . . . 0.0 110.279 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -49.2 -53.57 20.68 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 109.321 -179.958 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 14.5 mm-40 -42.83 -56.47 3.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.13 . . . . 0.0 110.334 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 25.5 mmt180 -60.76 -42.78 98.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.462 1.101 . . . . 0.0 110.304 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 96' ' ' LEU . . . . . 0.565 HD22 ' HB3' ' A' ' 19' ' ' CYS . 1.5 mt -57.89 -49.35 77.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.111 . . . . 0.0 109.308 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 97' ' ' MET . . . . . 0.611 ' HE3' HD13 ' A' ' 71' ' ' LEU . 0.0 OUTLIER -53.02 -40.45 63.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 110.991 -179.963 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 98' ' ' ASN . . . . . 0.403 ' O ' ' C ' ' A' ' 99' ' ' ASP . 0.3 OUTLIER -78.76 -62.06 1.81 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.48 1.113 . . . . 0.0 109.301 -179.987 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 99' ' ' ASP . . . . . 0.403 ' C ' ' O ' ' A' ' 98' ' ' ASN . 3.4 m-20 -39.62 -52.36 2.22 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.455 1.097 . . . . 0.0 109.302 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 100' ' ' PHE . . . . . 0.425 ' HB2' HD11 ' A' ' 23' ' ' ILE . 9.1 t80 -52.27 -53.97 37.19 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 0.0 111.015 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 101' ' ' SER . . . . . 0.537 ' O ' ' N ' ' A' ' 105' ' ' ASN . 0.0 OUTLIER -45.43 -69.67 0.13 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.107 . . . . 0.0 110.011 179.97 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 102' ' ' ALA . . . . . 0.464 ' C ' ' O ' ' A' ' 101' ' ' SER . . . -35.59 -40.72 0.18 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.129 . . . . 0.0 109.318 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -76.38 -51.62 11.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.115 . . . . 0.0 109.285 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 104' ' ' LEU . . . . . 0.694 HD13 ' N ' ' A' ' 105' ' ' ASN . 0.2 OUTLIER -58.03 -55.51 34.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.446 1.091 . . . . 0.0 109.289 -179.984 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 105' ' ' ASN . . . . . 0.694 ' N ' HD13 ' A' ' 104' ' ' LEU . 7.7 t30 -46.53 -43.9 17.36 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.541 1.151 . . . . 0.0 109.311 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 106' ' ' ASN . . . . . 0.766 ' HB3' HG21 ' A' ' 30' ' ' THR . 0.6 OUTLIER -51.98 -58.16 7.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.148 . . . . 0.0 109.256 -179.974 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 107' ' ' PHE . . . . . 0.433 ' CZ ' ' HA ' ' A' ' 57' ' ' GLN . 7.7 t80 -54.33 -36.06 63.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.53 1.144 . . . . 0.0 110.959 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 2.5 mt-30 -63.68 -53.65 47.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.12 . . . . 0.0 110.278 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -59.86 -21.65 61.24 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.459 1.099 . . . . 0.0 109.292 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 110' ' ' VAL . . . . . 0.835 ' O ' HG23 ' A' ' 114' ' ' VAL . 23.2 t -88.07 -30.8 5.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.132 . . . . 0.0 109.317 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 111' ' ' GLN . . . . . 0.415 ' HG2' ' N ' ' A' ' 112' ' ' ARG . 1.4 pt20 -67.59 -35.91 79.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 0.0 110.278 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 112' ' ' ARG . . . . . 0.415 ' N ' ' HG2' ' A' ' 111' ' ' GLN . 0.2 OUTLIER -78.26 -30.11 48.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.538 1.149 . . . . 0.0 110.266 -179.955 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.19 -30.45 43.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 110.326 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 114' ' ' VAL . . . . . 0.835 HG23 ' O ' ' A' ' 110' ' ' VAL . 40.1 t -68.49 -55.29 16.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 109.272 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 7.1 m -48.53 -52.91 20.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.13 . . . . 0.0 109.967 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -52.03 -48.04 64.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.443 1.09 . . . . 0.0 110.263 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.32 -56.55 17.36 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.475 1.11 . . . . 0.0 109.266 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 5.3 mm-40 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 110.32 179.994 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 11' ' ' ASP . . . . . 0.444 ' O ' ' N ' ' A' ' 14' ' ' SER . 22.3 m-20 . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 12' ' ' PHE . . . . . 0.696 ' CE2' ' CD2' ' A' ' 74' ' ' LEU . 33.2 t80 -41.18 -56.8 2.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 110.973 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -59.34 -31.5 69.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.15 . . . . 0.0 109.962 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 14' ' ' SER . . . . . 0.444 ' N ' ' O ' ' A' ' 11' ' ' ASP . 43.7 m -73.99 -40.29 63.07 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.045 179.949 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 15' ' ' ILE . . . . . 0.853 HD12 HD11 ' A' ' 77' ' ' LEU . 50.5 mt -73.33 -40.2 56.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.534 1.146 . . . . 0.0 109.308 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 16' ' ' ILE . . . . . 0.912 HG12 HD11 ' A' ' 74' ' ' LEU . 0.6 OUTLIER -61.2 -65.03 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 109.309 179.995 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 17' ' ' GLN . . . . . 0.405 ' C ' ' O ' ' A' ' 16' ' ' ILE . 0.0 OUTLIER -38.66 -52.42 1.66 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 0.0 110.304 179.999 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 19.6 m -55.39 -42.26 73.77 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.529 1.143 . . . . 0.0 110.406 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 19' ' ' CYS . . . . . 0.468 ' N ' ' O ' ' A' ' 16' ' ' ILE . 21.3 m -62.52 -60.07 4.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 108.242 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 9.5 t -43.58 -59.72 2.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 109.982 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -49.65 -57.09 9.95 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.491 1.119 . . . . 0.0 111.033 -179.954 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 22' ' ' ASN . . . . . 0.486 ' HA ' HD22 ' A' ' 63' ' ' LEU . 85.9 m-20 -43.39 -58.58 2.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 0.752 . . . . 0.0 109.275 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 53.4 mt -42.8 -61.2 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.466 1.104 . . . . 0.0 109.32 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 75.9 mt-30 -41.59 -59.0 1.75 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 0.0 110.289 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 25' ' ' ARG . . . . . 0.562 ' HB3' HD13 ' A' ' 63' ' ' LEU . 3.5 mpt_? -53.18 -54.2 39.36 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 0.0 110.276 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.797 ' HA ' HG23 ' A' ' 60' ' ' THR . 90.8 mt -44.8 -58.17 0.65 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.532 1.145 . . . . 0.0 109.359 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 89.4 p -62.24 -42.15 99.06 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.476 1.11 . . . . 0.0 109.997 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 28' ' ' GLN . . . . . 0.448 ' O ' ' N ' ' A' ' 31' ' ' ALA . 3.7 mm100 -55.91 -66.94 0.34 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 110.325 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.436 ' HB3' ' OG1' ' A' ' 60' ' ' THR . . . -47.5 -39.9 17.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.541 1.15 . . . . 0.0 109.28 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 30' ' ' THR . . . . . 0.652 HG23 HG21 ' A' ' 110' ' ' VAL . 1.3 m -62.77 -32.5 73.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 110.373 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 31' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -68.98 -40.24 78.92 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 0.0 109.321 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 32' ' ' GLN . . . . . 0.57 ' HA ' ' NE2' ' A' ' 32' ' ' GLN . 0.6 OUTLIER -63.62 -50.83 67.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.125 . . . . 0.0 110.353 179.964 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.579 HG22 ' CE ' ' A' ' 37' ' ' MET . 6.5 mt -48.73 -33.29 4.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.543 1.152 . . . . 0.0 109.307 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 34' ' ' LYS . . . . . 0.438 ' HE2' ' CG2' ' A' ' 110' ' ' VAL . 2.3 mtmt -78.69 -32.31 46.96 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 109.284 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 35' ' ' ASN . . . . . 0.498 ' HB3' ' NE2' ' A' ' 32' ' ' GLN . 22.1 t-20 -75.06 -43.7 51.83 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.492 1.12 . . . . 0.0 109.328 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 36' ' ' LEU . . . . . . . . . . . . . 10.4 mt -72.97 -23.28 60.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.11 . . . . 0.0 109.286 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 37' ' ' MET . . . . . 0.579 ' CE ' HG22 ' A' ' 33' ' ' ILE . 3.4 ttm -54.29 -57.61 10.58 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.515 1.134 . . . . 0.0 110.99 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.412 1.07 . . . . 0.0 109.971 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 52' ' ' ASN . . . . . 0.638 ' O ' HD12 ' A' ' 56' ' ' LEU . 1.2 m-80 . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.365 -0.606 . . . . 0.0 109.365 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 53' ' ' LEU . . . . . . . . . . . . . 18.1 mt -53.89 -57.94 9.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 109.315 179.954 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 54' ' ' GLN . . . . . 0.431 ' O ' ' N ' ' A' ' 57' ' ' GLN . 7.3 mm-40 -57.23 -64.64 0.82 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 110.351 179.95 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -42.94 -45.03 4.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 110.297 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 56' ' ' LEU . . . . . 0.638 HD12 ' O ' ' A' ' 52' ' ' ASN . 4.8 mt -59.77 -42.55 93.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 109.329 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 57' ' ' GLN . . . . . 0.431 ' N ' ' O ' ' A' ' 54' ' ' GLN . 32.6 mt-30 -67.66 -57.23 6.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.442 1.088 . . . . 0.0 110.283 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 58' ' ' HIS . . . . . 0.56 ' CE1' ' OE1' ' A' ' 62' ' ' GLN . 31.6 t60 -46.46 -61.29 1.87 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 109.571 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -42.23 -50.86 4.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 110.019 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 60' ' ' THR . . . . . 0.797 HG23 ' HA ' ' A' ' 26' ' ' ILE . 80.4 m -66.14 -39.11 89.61 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.441 1.088 . . . . 0.0 110.443 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 2.0 t30 -48.39 -52.9 19.72 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 109.3 179.957 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 62' ' ' GLN . . . . . 0.56 ' OE1' ' CE1' ' A' ' 58' ' ' HIS . 6.3 mt-30 -66.3 -58.78 4.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 0.0 110.293 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 63' ' ' LEU . . . . . 0.562 HD13 ' HB3' ' A' ' 25' ' ' ARG . 24.5 mt -38.23 -47.28 1.16 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.255 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -60.88 -67.56 0.39 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 109.29 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -43.54 -41.16 4.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 109.295 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 51.8 mt-10 -58.25 -47.79 82.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.539 1.149 . . . . 0.0 110.306 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 1.4 m -49.86 -55.3 14.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 110.378 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 24.1 t30 -45.98 -51.6 13.17 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.455 1.097 . . . . 0.0 109.28 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 69' ' ' GLU . . . . . 0.408 ' O ' ' HB2' ' A' ' 72' ' ' LYS . 1.3 mt-10 -59.06 -49.58 77.34 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 110.269 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 70' ' ' LEU . . . . . 0.608 HD22 HG23 ' A' ' 15' ' ' ILE . 60.7 mt -57.48 -50.32 73.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.551 1.157 . . . . 0.0 109.285 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 71' ' ' LEU . . . . . 0.591 HD13 ' CE ' ' A' ' 97' ' ' MET . 29.5 mt -51.36 -38.7 54.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.508 1.13 . . . . 0.0 109.301 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 72' ' ' LYS . . . . . 0.408 ' HB2' ' O ' ' A' ' 69' ' ' GLU . 1.0 OUTLIER -61.16 -45.87 92.84 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 1.098 . . . . 0.0 109.306 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 73' ' ' GLU . . . . . 0.644 ' HB2' HD13 ' A' ' 15' ' ' ILE . 11.0 mt-10 -60.25 -51.42 69.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 110.292 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 74' ' ' LEU . . . . . 0.912 HD11 HG12 ' A' ' 16' ' ' ILE . 2.4 mt -41.56 -63.01 0.77 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.114 . . . . 0.0 109.275 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -61.15 -28.44 69.04 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.511 1.132 . . . . 0.0 110.973 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -64.28 -42.42 96.44 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 0.756 . . . . 0.0 110.03 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 77' ' ' LEU . . . . . 0.853 HD11 HD12 ' A' ' 15' ' ' ILE . 61.1 mt -47.88 152.89 1.24 Allowed Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.103 . . . . 0.0 109.318 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 78' ' ' PRO . . . . . 0.696 ' C ' HD23 ' A' ' 79' ' ' LEU . 18.2 Cg_endo -75.02 170.14 21.08 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.512 1.796 . . . . 0.0 110.992 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 79' ' ' LEU . . . . . 0.762 HD23 ' N ' ' A' ' 79' ' ' LEU . 0.2 OUTLIER -105.26 148.01 35.53 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 -179.997 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 167.05 27.89 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.455 1.766 . . . . 0.0 111.01 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -71.11 -32.01 68.49 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.562 1.163 . . . . 0.0 109.31 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -84.58 146.07 27.72 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 1.14 . . . . 0.0 110.032 179.972 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 83' ' ' THR . . . . . 0.415 ' O ' ' N ' ' A' ' 86' ' ' GLN . 22.3 m -81.67 -44.64 16.86 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 110.377 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 3.2 t -42.58 -33.68 0.74 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.503 1.127 . . . . 0.0 109.995 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 7.2 mm-40 -83.76 -40.46 18.77 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.48 1.112 . . . . 0.0 110.279 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 86' ' ' GLN . . . . . 0.415 ' N ' ' O ' ' A' ' 83' ' ' THR . 55.1 mt-30 -48.03 -57.65 5.5 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.113 . . . . 0.0 110.278 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 2.0 mtt180 -56.45 -55.65 30.98 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.14 . . . . 0.0 110.319 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 37.8 mm-40 -48.3 -34.58 10.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 110.33 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 6.0 mt-30 -67.72 -68.55 0.38 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 0.0 110.301 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 7.2 ptm180 -52.44 -38.14 58.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.55 1.156 . . . . 0.0 110.321 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 39.7 mt -59.65 -49.74 76.58 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.432 1.083 . . . . 0.0 109.313 179.956 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -54.54 -40.83 69.06 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.469 1.106 . . . . 0.0 110.255 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 93' ' ' LYS . . . . . 0.806 ' HG3' HD13 ' A' ' 74' ' ' LEU . 0.0 OUTLIER -70.09 -52.23 25.49 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 109.284 -179.973 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 49.8 mm-40 -43.19 -45.14 5.5 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.516 1.135 . . . . 0.0 110.3 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -69.38 -38.94 78.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.553 1.158 . . . . 0.0 110.261 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 96' ' ' LEU . . . . . 0.89 HD11 HD13 ' A' ' 16' ' ' ILE . 37.7 mt -57.15 -40.09 76.52 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 0.0 109.3 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 97' ' ' MET . . . . . 0.591 ' CE ' HD13 ' A' ' 71' ' ' LEU . 0.2 OUTLIER -65.24 -54.6 26.94 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.462 1.101 . . . . 0.0 111.006 179.991 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -57.85 -55.29 36.76 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 0.0 109.327 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 33.1 m-20 -50.99 -49.33 60.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 109.289 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 25.8 t80 -60.5 -44.26 96.16 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 110.999 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 101' ' ' SER . . . . . 0.437 ' O ' ' N ' ' A' ' 104' ' ' LEU . 0.1 OUTLIER -57.42 -57.45 12.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.527 1.142 . . . . 0.0 110.014 -179.99 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -48.53 -38.24 19.82 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.456 1.098 . . . . 0.0 109.246 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -75.49 -30.01 59.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 109.289 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 104' ' ' LEU . . . . . 0.437 ' N ' ' O ' ' A' ' 101' ' ' SER . 11.1 tp -69.58 -61.89 1.6 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.508 1.13 . . . . 0.0 109.263 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 29.6 t-20 -43.31 -41.98 4.28 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.53 1.144 . . . . 0.0 109.287 -179.949 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 106' ' ' ASN . . . . . 0.605 ' HB3' HG21 ' A' ' 30' ' ' THR . 0.9 OUTLIER -53.16 -58.45 7.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.115 . . . . 0.0 109.272 179.981 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 107' ' ' PHE . . . . . . . . . . . . . 6.4 t80 -52.41 -43.77 65.01 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 111.034 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 108' ' ' GLN . . . . . 0.432 ' O ' ' N ' ' A' ' 111' ' ' GLN . 23.5 mt-30 -57.95 -65.11 0.69 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.544 1.153 . . . . 0.0 110.309 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -47.29 -25.05 0.87 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.467 1.104 . . . . 0.0 109.296 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 110' ' ' VAL . . . . . 0.988 ' O ' HG23 ' A' ' 114' ' ' VAL . 26.6 t -83.68 -40.44 15.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 109.3 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 111' ' ' GLN . . . . . 0.432 ' N ' ' O ' ' A' ' 108' ' ' GLN . 3.3 pt20 -57.21 -37.25 71.95 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.46 1.1 . . . . 0.0 110.292 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.9 -63.73 1.0 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.443 1.09 . . . . 0.0 110.281 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -44.43 -41.8 6.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 0.0 110.257 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 114' ' ' VAL . . . . . 0.988 HG23 ' O ' ' A' ' 110' ' ' VAL . 96.7 t -53.23 -57.16 5.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 0.0 109.282 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 12.1 m -49.94 -52.64 31.82 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.112 . . . . 0.0 110.003 -179.953 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -47.99 -39.34 19.28 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.534 1.147 . . . . 0.0 110.309 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.44 -43.94 76.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.339 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 2.4 mm-40 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.454 1.096 . . . . 0.0 110.281 -179.999 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 8.5 m-20 . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.251 -0.648 . . . . 0.0 109.251 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 12' ' ' PHE . . . . . 0.527 ' CE1' ' CD1' ' A' ' 16' ' ' ILE . 30.0 t80 -36.42 -55.33 0.83 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 110.98 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 8.6 t -59.29 -66.45 0.51 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.107 . . . . 0.0 110.015 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 3.9 m -42.45 -47.58 5.06 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.546 1.153 . . . . 0.0 109.991 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 15' ' ' ILE . . . . . 0.499 HD12 HD11 ' A' ' 77' ' ' LEU . 22.7 mt -65.74 -64.9 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 109.319 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 16' ' ' ILE . . . . . 0.676 HD13 HD11 ' A' ' 96' ' ' LEU . 0.5 OUTLIER -37.09 -64.19 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.14 . . . . 0.0 109.274 -179.977 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 17' ' ' GLN . . . . . 0.406 ' C ' ' O ' ' A' ' 16' ' ' ILE . 4.2 mt-30 -38.24 -48.42 1.28 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 0.0 110.319 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 99.6 m -66.65 -43.76 83.75 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.462 1.102 . . . . 0.0 110.38 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 19' ' ' CYS . . . . . 0.428 ' N ' ' O ' ' A' ' 16' ' ' ILE . 32.7 m -54.71 -61.72 2.13 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.505 1.128 . . . . 0.0 108.346 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 8.5 p -44.92 -49.7 10.89 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.475 1.109 . . . . 0.0 109.996 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 21' ' ' GLY . . . . . 0.4 ' O ' ' C ' ' A' ' 22' ' ' ASN . . . -57.79 -60.66 8.57 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.512 1.133 . . . . 0.0 111.018 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 22' ' ' ASN . . . . . 0.4 ' C ' ' O ' ' A' ' 21' ' ' GLY . 35.8 m-20 -40.16 -57.58 1.66 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 0.769 . . . . 0.0 109.313 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 67.1 mt -43.66 -64.27 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.477 1.11 . . . . 0.0 109.307 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 1.6 mm100 -39.26 -61.25 0.8 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.125 . . . . 0.0 110.28 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 25' ' ' ARG . . . . . 0.426 ' O ' ' N ' ' A' ' 28' ' ' GLN . 1.8 mpt_? -49.4 -57.25 7.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 110.289 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.758 ' HA ' HG23 ' A' ' 60' ' ' THR . 95.5 mt -42.46 -50.21 1.01 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.513 1.133 . . . . 0.0 109.295 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 3.8 t -68.3 -35.81 78.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 0.0 109.976 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 28' ' ' GLN . . . . . 0.426 ' N ' ' O ' ' A' ' 25' ' ' ARG . 10.1 mt-30 -60.23 -65.92 0.6 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.12 . . . . 0.0 110.303 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.633 ' O ' HD12 ' A' ' 33' ' ' ILE . . . -48.28 -40.58 25.36 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.128 . . . . 0.0 109.281 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 30' ' ' THR . . . . . 0.758 HG21 ' HB3' ' A' ' 106' ' ' ASN . 2.3 m -61.23 -27.84 68.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.453 1.095 . . . . 0.0 110.404 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 31' ' ' ALA . . . . . 0.422 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -79.82 -37.89 34.15 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.474 1.108 . . . . 0.0 109.329 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 32' ' ' GLN . . . . . 0.69 ' HB3' HD13 ' A' ' 56' ' ' LEU . 0.2 OUTLIER -59.88 -37.14 78.49 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.514 1.134 . . . . 0.0 110.356 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.633 HD12 ' O ' ' A' ' 29' ' ' ALA . 1.6 mt -66.86 -47.18 83.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.121 . . . . 0.0 109.292 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 34' ' ' LYS . . . . . 0.783 ' HE2' HG22 ' A' ' 110' ' ' VAL . 21.4 mttm -67.13 -31.96 72.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.284 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 3.2 m120 -77.54 -38.63 48.26 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 109.26 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.443 HD13 ' HB3' ' A' ' 52' ' ' ASN . 82.0 mt -80.93 -13.71 58.65 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.149 . . . . 0.0 109.303 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 37' ' ' MET . . . . . 0.568 ' CE ' HG22 ' A' ' 33' ' ' ILE . 3.1 ttm -62.72 -61.83 2.15 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.457 1.098 . . . . 0.0 110.963 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.449 1.093 . . . . 0.0 109.974 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 52' ' ' ASN . . . . . 0.5 ' O ' HD12 ' A' ' 56' ' ' LEU . 1.4 t-20 . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 53' ' ' LEU . . . . . 0.441 HD21 ' HB2' ' A' ' 36' ' ' LEU . 9.5 mt -55.59 -67.49 0.28 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.447 1.092 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 16.6 mt-30 -43.96 -61.44 1.45 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.545 1.153 . . . . 0.0 110.313 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -45.27 -50.53 11.76 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 110.294 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 56' ' ' LEU . . . . . 0.69 HD13 ' HB3' ' A' ' 32' ' ' GLN . 4.2 mt -60.14 -43.17 95.9 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 109.267 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 32.1 mt-30 -58.48 -67.11 0.39 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 0.0 110.261 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 58' ' ' HIS . . . . . 0.414 ' NE2' ' NE2' ' A' ' 62' ' ' GLN . 21.8 t60 -43.02 -53.51 4.77 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 109.629 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -42.89 -53.44 4.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 110.012 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 60' ' ' THR . . . . . 0.758 HG23 ' HA ' ' A' ' 26' ' ' ILE . 81.9 m -63.87 -39.14 93.49 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.508 1.13 . . . . 0.0 110.437 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 7.0 t-20 -47.96 -59.09 3.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.138 . . . . 0.0 109.269 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 62' ' ' GLN . . . . . 0.43 ' O ' ' C ' ' A' ' 63' ' ' LEU . 3.8 mm-40 -61.58 -55.04 35.13 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.478 1.111 . . . . 0.0 110.279 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 63' ' ' LEU . . . . . 0.43 ' C ' ' O ' ' A' ' 62' ' ' GLN . 5.6 mt -38.46 -43.8 0.87 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.472 1.107 . . . . 0.0 109.288 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -68.69 -51.69 38.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 109.272 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 65' ' ' LYS . . . . . 0.405 ' N ' ' O ' ' A' ' 62' ' ' GLN . 24.7 mttt -46.22 -29.75 1.72 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 0.0 109.34 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 4.0 mm-40 -81.57 -53.42 6.27 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 110.303 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 67' ' ' THR . . . . . 0.548 HG21 ' CD1' ' A' ' 100' ' ' PHE . 1.5 m -43.93 -47.2 8.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.466 1.104 . . . . 0.0 110.408 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 14.4 t-20 -61.65 -48.55 80.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 0.0 109.269 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -58.73 -40.85 84.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 110.29 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 70' ' ' LEU . . . . . 0.494 HD22 HG23 ' A' ' 15' ' ' ILE . 86.2 mt -69.51 -49.66 52.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 0.0 109.293 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 64.6 mt -52.06 -21.78 3.5 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.467 1.104 . . . . 0.0 109.3 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 17.7 mtpp -85.59 -46.62 10.63 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 0.0 109.244 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 73' ' ' GLU . . . . . 0.491 ' OE2' ' CD2' ' A' ' 70' ' ' LEU . 6.1 pt-20 -66.83 -24.89 66.21 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.528 1.142 . . . . 0.0 110.245 -179.941 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 74' ' ' LEU . . . . . 0.647 HD13 ' HG3' ' A' ' 93' ' ' LYS . 0.8 OUTLIER -63.18 -70.02 0.23 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.44 1.088 . . . . 0.0 109.28 -179.986 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -50.48 -31.14 20.86 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.509 1.13 . . . . 0.0 111.034 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -56.69 -43.31 80.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 0.76 . . . . 0.0 109.979 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 77' ' ' LEU . . . . . 0.499 HD11 HD12 ' A' ' 15' ' ' ILE . 60.7 mt -44.31 157.07 0.31 Allowed Pre-proline 0 C--N 1.324 -0.52 0 O-C-N 124.566 1.166 . . . . 0.0 109.262 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -172.63 1.31 Allowed 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.483 1.781 . . . . 0.0 111.043 179.951 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.2 mt -121.18 147.92 48.03 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.511 1.132 . . . . 0.0 109.32 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 80' ' ' PRO . . . . . 0.403 ' HG2' ' CB ' ' A' ' 85' ' ' GLU . 18.3 Cg_endo -75.04 143.39 28.88 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.501 1.79 . . . . 0.0 110.998 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 81' ' ' LEU . . . . . 0.449 ' HA ' HD22 ' A' ' 81' ' ' LEU . 0.1 OUTLIER -51.03 -26.07 5.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.561 1.163 . . . . 0.0 109.333 -179.999 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -86.78 133.82 33.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 0.0 110.023 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 15.6 m -73.5 -33.36 64.76 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.117 . . . . 0.0 110.419 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -55.57 -41.64 73.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.132 . . . . 0.0 110.017 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 85' ' ' GLU . . . . . 0.403 ' CB ' ' HG2' ' A' ' 80' ' ' PRO . 25.7 mt-10 -72.2 -27.62 62.67 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.442 1.089 . . . . 0.0 110.262 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 69.1 mt-30 -66.71 -61.45 1.96 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 110.263 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 7.7 ptt180 -58.3 -19.81 37.76 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.125 . . . . 0.0 110.322 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -88.91 -34.39 16.95 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.13 . . . . 0.0 110.278 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -67.63 -39.94 84.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.461 1.1 . . . . 0.0 110.235 -179.924 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 90' ' ' ARG . . . . . 0.44 ' CG ' ' N ' ' A' ' 91' ' ' LEU . 5.1 ptm85 -67.29 -44.2 79.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 110.304 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 91' ' ' LEU . . . . . 0.44 ' N ' ' CG ' ' A' ' 90' ' ' ARG . 29.7 mt -47.01 -68.28 0.21 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 0.0 109.317 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 92' ' ' GLN . . . . . 0.669 ' O ' HD12 ' A' ' 96' ' ' LEU . 13.7 mm100 -40.34 -56.69 1.93 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.107 . . . . 0.0 110.373 179.95 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 93' ' ' LYS . . . . . 0.647 ' HG3' HD13 ' A' ' 74' ' ' LEU . 0.3 OUTLIER -54.18 -56.63 16.35 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.345 179.928 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 8.8 mm-40 -47.14 -52.28 15.91 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.449 1.093 . . . . 0.0 110.294 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.67 -38.45 87.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 110.282 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 96' ' ' LEU . . . . . 0.676 HD11 HD13 ' A' ' 16' ' ' ILE . 1.7 mt -67.97 -35.64 78.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 109.303 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 1.9 mtp -69.2 -29.67 67.69 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.486 1.116 . . . . 0.0 111.013 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -87.5 -43.97 11.65 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.0 109.303 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 16.8 m-20 -59.32 -48.24 82.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 0.0 109.285 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 100' ' ' PHE . . . . . 0.548 ' CD1' HG21 ' A' ' 67' ' ' THR . 20.8 t80 -57.57 -36.19 71.37 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.461 1.101 . . . . 0.0 110.986 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 101' ' ' SER . . . . . 0.412 ' O ' ' N ' ' A' ' 104' ' ' LEU . 0.1 OUTLIER -64.36 -57.64 8.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.109 . . . . 0.0 110.008 179.987 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -46.16 -40.15 10.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 109.307 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -73.41 -37.18 66.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 0.0 109.334 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 104' ' ' LEU . . . . . 0.412 ' N ' ' O ' ' A' ' 101' ' ' SER . 8.7 tp -65.09 -60.44 3.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 0.0 109.274 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 17.0 t-20 -44.57 -38.94 4.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.125 . . . . 0.0 109.307 -179.95 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 106' ' ' ASN . . . . . 0.758 ' HB3' HG21 ' A' ' 30' ' ' THR . 1.6 t-20 -56.34 -55.91 27.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.538 1.149 . . . . 0.0 109.319 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 107' ' ' PHE . . . . . . . . . . . . . 6.4 t80 -53.93 -47.63 71.04 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.511 1.132 . . . . 0.0 110.985 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 15.1 mt-30 -56.49 -59.73 4.55 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.542 1.151 . . . . 0.0 110.261 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -53.19 -20.67 4.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.137 . . . . 0.0 109.287 -179.926 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 110' ' ' VAL . . . . . 0.783 HG22 ' HE2' ' A' ' 34' ' ' LYS . 31.9 t -89.32 -30.18 5.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.127 . . . . 0.0 109.281 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 2.4 pt20 -71.79 -34.96 69.83 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.527 1.142 . . . . 0.0 110.319 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.25 -33.97 55.92 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.12 . . . . 0.0 110.295 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.41 -31.34 63.8 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.543 1.152 . . . . 0.0 110.309 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 114' ' ' VAL . . . . . 0.69 HG23 ' O ' ' A' ' 110' ' ' VAL . 23.6 t -69.33 -40.17 79.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 109.288 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -63.03 -47.55 82.56 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.496 1.123 . . . . 0.0 109.993 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 4.9 mt-10 -61.05 -27.79 68.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 0.0 110.277 -179.948 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 1.8 tppt? -75.54 -37.47 60.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.547 1.155 . . . . 0.0 109.29 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 8.1 mm-40 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 110.329 179.985 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 11' ' ' ASP . . . . . 0.432 ' O ' ' N ' ' A' ' 14' ' ' SER . 4.0 m-20 . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 12' ' ' PHE . . . . . 0.716 ' CE1' ' CD2' ' A' ' 74' ' ' LEU . 33.0 t80 -41.27 -53.8 3.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.45 1.094 . . . . 0.0 111.001 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -61.34 -35.05 76.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 110.068 179.952 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 14' ' ' SER . . . . . 0.432 ' N ' ' O ' ' A' ' 11' ' ' ASP . 48.6 m -70.4 -37.86 74.56 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.13 . . . . 0.0 110.0 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 15' ' ' ILE . . . . . 0.696 HD12 HD11 ' A' ' 77' ' ' LEU . 41.5 mt -77.65 -40.59 28.08 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.518 1.136 . . . . 0.0 109.269 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 16' ' ' ILE . . . . . 0.778 HD13 HD11 ' A' ' 96' ' ' LEU . 0.7 OUTLIER -64.32 -68.63 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.142 . . . . 0.0 109.33 -179.985 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 17' ' ' GLN . . . . . 0.404 ' C ' ' O ' ' A' ' 16' ' ' ILE . 4.8 mt-30 -38.2 -53.58 1.44 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.122 . . . . 0.0 110.318 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 18' ' ' THR . . . . . 0.417 ' CG2' HD11 ' A' ' 70' ' ' LEU . 53.9 m -55.77 -43.63 76.94 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.548 1.155 . . . . 0.0 110.439 179.949 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 19' ' ' CYS . . . . . 0.442 ' N ' ' O ' ' A' ' 16' ' ' ILE . 21.4 m -58.84 -61.79 2.36 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 108.291 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 4.9 t -40.95 -60.65 1.14 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.113 . . . . 0.0 110.015 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 21' ' ' GLY . . . . . 0.403 ' O ' ' C ' ' A' ' 22' ' ' ASN . . . -49.33 -65.04 2.97 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.506 1.128 . . . . 0.0 110.992 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 22' ' ' ASN . . . . . 0.403 ' C ' ' O ' ' A' ' 21' ' ' GLY . 87.4 m-20 -40.13 -58.9 1.36 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.493 0.761 . . . . 0.0 109.311 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 74.2 mt -39.75 -64.68 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.307 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 3.8 mt-30 -38.3 -62.17 0.61 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.531 1.144 . . . . 0.0 110.273 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 25' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -47.84 -55.48 9.65 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.477 1.111 . . . . 0.0 110.287 -179.956 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.773 ' HA ' HG23 ' A' ' 60' ' ' THR . 45.6 mt -43.37 -51.02 1.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 109.311 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -67.77 -35.52 78.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 110.003 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 28' ' ' GLN . . . . . 0.468 ' O ' ' N ' ' A' ' 31' ' ' ALA . 6.7 mt-30 -60.22 -65.79 0.63 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.547 1.154 . . . . 0.0 110.308 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.691 ' HB3' ' OG1' ' A' ' 60' ' ' THR . . . -47.54 -41.59 21.57 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 109.318 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 30' ' ' THR . . . . . 0.954 HG21 ' HB3' ' A' ' 106' ' ' ASN . 2.3 m -60.01 -29.23 68.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 110.411 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 31' ' ' ALA . . . . . 0.468 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -78.58 -38.44 40.15 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 109.308 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 32' ' ' GLN . . . . . 0.441 ' HB3' HD13 ' A' ' 56' ' ' LEU . 0.7 OUTLIER -61.82 -37.36 84.16 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.112 . . . . 0.0 110.264 -179.964 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.615 HD12 ' O ' ' A' ' 29' ' ' ALA . 2.7 mt -67.9 -44.95 84.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.486 1.116 . . . . 0.0 109.284 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 34' ' ' LYS . . . . . 0.478 ' HD2' HG21 ' A' ' 110' ' ' VAL . 10.9 mttt -69.27 -28.31 66.19 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.466 1.104 . . . . 0.0 109.306 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 50.0 t-20 -81.35 -40.9 22.83 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 109.302 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.434 ' CD1' ' CD1' ' A' ' 56' ' ' LEU . 39.6 mt -77.73 -13.2 59.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 0.0 109.292 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 37' ' ' MET . . . . . 0.591 ' CE ' HG22 ' A' ' 33' ' ' ILE . 3.3 ttm -63.05 -69.35 0.27 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.439 1.087 . . . . 0.0 110.966 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.457 1.098 . . . . 0.0 109.97 -179.96 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 5.0 t-20 . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 53' ' ' LEU . . . . . . . . . . . . . 66.3 mt -47.09 -60.32 2.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.44 1.088 . . . . 0.0 109.297 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 54' ' ' GLN . . . . . 0.459 ' O ' ' N ' ' A' ' 57' ' ' GLN . 0.2 OUTLIER -54.94 -67.09 0.3 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.437 1.086 . . . . 0.0 110.255 -179.969 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -39.18 -32.58 0.1 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 0.0 110.261 -179.942 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 56' ' ' LEU . . . . . 0.441 HD13 ' HB3' ' A' ' 32' ' ' GLN . 8.0 mt -77.09 -50.25 13.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 0.0 109.273 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 57' ' ' GLN . . . . . 0.459 ' N ' ' O ' ' A' ' 54' ' ' GLN . 37.8 mt-30 -53.32 -56.15 18.97 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.526 1.141 . . . . 0.0 110.289 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 32.4 t-80 -48.58 -54.17 15.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 109.606 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -40.73 -55.44 2.4 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 0.0 109.987 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 60' ' ' THR . . . . . 0.773 HG23 ' HA ' ' A' ' 26' ' ' ILE . 55.0 m -66.83 -45.88 76.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.453 1.096 . . . . 0.0 110.385 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 2.1 t-20 -43.97 -51.95 7.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 109.323 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 62' ' ' GLN . . . . . 0.413 ' O ' ' C ' ' A' ' 63' ' ' LEU . 1.6 mm100 -60.95 -61.6 2.46 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.493 1.121 . . . . 0.0 110.265 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 63' ' ' LEU . . . . . 0.413 ' C ' ' O ' ' A' ' 62' ' ' GLN . 9.9 mt -39.26 -58.84 1.13 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.54 1.15 . . . . 0.0 109.335 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -43.59 -53.7 5.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -46.4 -49.05 18.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 109.3 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -68.41 -46.69 69.27 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 0.0 110.313 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 67' ' ' THR . . . . . 0.472 HG21 ' HD1' ' A' ' 100' ' ' PHE . 1.3 m -46.99 -57.65 4.79 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 110.41 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 25.4 t-20 -53.23 -48.76 67.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.099 . . . . 0.0 109.29 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 1.1 mt-10 -56.95 -44.96 83.08 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 110.291 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 70' ' ' LEU . . . . . 0.417 HD11 ' CG2' ' A' ' 18' ' ' THR . 45.5 mt -61.56 -47.53 85.11 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.117 . . . . 0.0 109.311 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 71' ' ' LEU . . . . . 0.401 HD13 ' SD ' ' A' ' 97' ' ' MET . 63.5 mt -55.21 -31.82 61.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.144 . . . . 0.0 109.26 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 19.8 mtpt -67.4 -46.78 72.23 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.528 1.143 . . . . 0.0 109.309 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 73' ' ' GLU . . . . . 0.687 ' HB2' HD13 ' A' ' 15' ' ' ILE . 14.1 mt-10 -58.15 -45.01 88.15 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 0.0 110.34 179.941 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 74' ' ' LEU . . . . . 0.72 HD11 HG12 ' A' ' 16' ' ' ILE . 0.8 OUTLIER -47.99 -65.62 0.54 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 0.0 109.329 -179.997 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -59.06 -19.74 46.57 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.51 1.131 . . . . 0.0 110.989 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -73.93 -44.99 53.23 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 0.766 . . . . 0.0 109.947 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 77' ' ' LEU . . . . . 0.696 HD11 HD12 ' A' ' 15' ' ' ILE . 67.0 mt -41.86 154.07 0.26 Allowed Pre-proline 0 C--N 1.324 -0.53 0 O-C-N 124.536 1.147 . . . . 0.0 109.275 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -165.27 0.27 Allowed 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.467 1.772 . . . . 0.0 111.041 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.2 mt -127.15 144.52 50.85 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.138 . . . . 0.0 109.247 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 80' ' ' PRO . . . . . 0.425 ' C ' ' N ' ' A' ' 82' ' ' SER . 18.2 Cg_endo -75.11 138.01 22.23 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.474 1.776 . . . . 0.0 110.966 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 1.6 mp -45.93 -25.5 0.55 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.106 . . . . 0.0 109.322 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 82' ' ' SER . . . . . 0.44 ' O ' ' NE2' ' A' ' 86' ' ' GLN . 0.5 OUTLIER -94.74 153.65 17.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 110.017 179.984 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 83' ' ' THR . . . . . 0.438 ' O ' ' N ' ' A' ' 86' ' ' GLN . 11.3 m -87.59 -42.25 12.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 110.362 -179.956 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -43.77 -29.79 0.57 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.129 . . . . 0.0 109.942 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 11.2 mm-40 -89.48 -36.14 15.57 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.524 1.14 . . . . 0.0 110.296 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 86' ' ' GLN . . . . . 0.44 ' NE2' ' O ' ' A' ' 82' ' ' SER . 47.1 mt-30 -53.88 -46.4 71.32 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.436 1.085 . . . . 0.0 110.257 -179.95 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -65.03 -57.01 9.77 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.55 1.156 . . . . 0.0 110.248 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 70.4 mm-40 -50.39 -23.89 2.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 110.31 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 89' ' ' GLN . . . . . 0.481 ' OE1' ' CE1' ' A' ' 12' ' ' PHE . 1.4 tt0 -80.19 -64.66 1.14 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.545 1.153 . . . . 0.0 110.331 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 17.6 ptp180 -58.58 -33.9 70.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 110.261 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 59.6 mt -57.8 -54.43 47.02 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.468 1.105 . . . . 0.0 109.29 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 21.7 mm100 -58.55 -42.52 88.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 110.258 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -63.56 -48.46 77.33 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.451 1.094 . . . . 0.0 109.306 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 13.5 mm-40 -48.93 -35.76 15.76 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.132 . . . . 0.0 110.295 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -80.52 -44.03 19.78 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.103 . . . . 0.0 110.349 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 96' ' ' LEU . . . . . 0.778 HD11 HD13 ' A' ' 16' ' ' ILE . 51.2 mt -51.66 -55.48 19.16 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.113 . . . . 0.0 109.286 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 97' ' ' MET . . . . . 0.401 ' SD ' HD13 ' A' ' 71' ' ' LEU . 58.4 mmm -48.59 -52.7 21.62 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.534 1.146 . . . . 0.0 110.989 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 98' ' ' ASN . . . . . 0.401 ' O ' ' C ' ' A' ' 99' ' ' ASP . 0.3 OUTLIER -63.9 -58.2 7.5 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 109.29 179.978 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 99' ' ' ASP . . . . . 0.401 ' C ' ' O ' ' A' ' 98' ' ' ASN . 29.6 m-20 -39.97 -56.5 1.82 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.456 1.098 . . . . 0.0 109.287 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 100' ' ' PHE . . . . . 0.472 ' HD1' HG21 ' A' ' 67' ' ' THR . 10.6 t80 -53.38 -59.62 4.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.133 . . . . 0.0 110.988 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 101' ' ' SER . . . . . 0.543 ' O ' ' N ' ' A' ' 105' ' ' ASN . 0.0 OUTLIER -40.34 -69.69 0.12 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.526 1.141 . . . . 0.0 110.008 -179.983 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 102' ' ' ALA . . . . . 0.461 ' C ' ' O ' ' A' ' 101' ' ' SER . . . -36.15 -41.76 0.27 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 109.32 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 103' ' ' ALA . . . . . 0.423 ' HB3' ' O ' ' A' ' 100' ' ' PHE . . . -75.27 -50.75 15.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.12 . . . . 0.0 109.302 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 104' ' ' LEU . . . . . 0.725 HD13 ' N ' ' A' ' 105' ' ' ASN . 0.2 OUTLIER -57.92 -56.05 26.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.123 . . . . 0.0 109.334 179.967 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 105' ' ' ASN . . . . . 0.725 ' N ' HD13 ' A' ' 104' ' ' LEU . 6.1 t-20 -46.72 -44.1 18.5 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.485 1.116 . . . . 0.0 109.319 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 106' ' ' ASN . . . . . 0.954 ' HB3' HG21 ' A' ' 30' ' ' THR . 1.1 m-20 -51.73 -54.34 29.53 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.569 1.168 . . . . 0.0 109.27 -179.942 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 107' ' ' PHE . . . . . . . . . . . . . 7.9 t80 -57.9 -38.9 76.67 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 111.012 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 108' ' ' GLN . . . . . 0.418 HE21 HD11 ' A' ' 104' ' ' LEU . 4.2 mm-40 -61.03 -57.0 14.48 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.488 1.117 . . . . 0.0 110.324 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -57.93 -21.08 42.02 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 109.335 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 110' ' ' VAL . . . . . 0.799 ' O ' HG23 ' A' ' 114' ' ' VAL . 37.5 t -88.6 -27.55 5.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.484 1.115 . . . . 0.0 109.283 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 111' ' ' GLN . . . . . 0.41 ' HG2' ' N ' ' A' ' 112' ' ' ARG . 1.7 pt20 -71.78 -34.7 69.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.14 . . . . 0.0 110.301 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 112' ' ' ARG . . . . . 0.41 ' N ' ' HG2' ' A' ' 111' ' ' GLN . 0.4 OUTLIER -80.08 -31.97 39.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 0.0 110.332 -179.979 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -76.51 -28.88 56.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.449 1.093 . . . . 0.0 110.281 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 114' ' ' VAL . . . . . 0.799 HG23 ' O ' ' A' ' 110' ' ' VAL . 25.0 t -71.57 -40.59 71.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 109.32 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 8.7 m -62.67 -51.53 66.86 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 110.026 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 31.2 mt-10 -54.33 -28.26 41.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.53 1.144 . . . . 0.0 110.276 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -71.33 -48.11 52.44 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.497 1.123 . . . . 0.0 109.302 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 5.8 mm-40 . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 110.294 179.994 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 11' ' ' ASP . . . . . 0.438 ' O ' ' N ' ' A' ' 14' ' ' SER . 27.0 t70 . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.356 -0.609 . . . . 0.0 109.356 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 12' ' ' PHE . . . . . 0.702 ' CE2' ' CD2' ' A' ' 74' ' ' LEU . 31.9 t80 -45.36 -48.6 13.36 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.485 1.115 . . . . 0.0 111.0 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.77 -25.33 66.43 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.505 1.128 . . . . 0.0 109.98 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 14' ' ' SER . . . . . 0.438 ' N ' ' O ' ' A' ' 11' ' ' ASP . 64.5 m -78.65 -32.9 47.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 109.983 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 15' ' ' ILE . . . . . 0.732 HD13 ' HB2' ' A' ' 73' ' ' GLU . 58.8 mt -81.85 -39.25 16.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.461 1.101 . . . . 0.0 109.274 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 16' ' ' ILE . . . . . 0.662 HG12 HD11 ' A' ' 74' ' ' LEU . 0.8 OUTLIER -65.16 -68.28 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.279 -179.981 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 2.2 mt-30 -38.88 -55.88 1.46 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 110.262 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 62.4 m -52.95 -41.43 64.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.442 1.089 . . . . 0.0 110.387 -179.986 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 19' ' ' CYS . . . . . 0.448 ' N ' ' O ' ' A' ' 16' ' ' ILE . 24.7 m -64.25 -61.25 2.36 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.441 1.088 . . . . 0.0 108.282 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 23.1 t -38.96 -50.97 1.79 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 110.014 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 21' ' ' GLY . . . . . 0.401 ' O ' ' C ' ' A' ' 22' ' ' ASN . . . -60.04 -65.17 3.56 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.482 1.114 . . . . 0.0 111.033 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 22' ' ' ASN . . . . . 0.413 ' O ' ' C ' ' A' ' 23' ' ' ILE . 17.5 m-20 -40.58 -57.79 1.76 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 0.781 . . . . 0.0 109.321 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 23' ' ' ILE . . . . . 0.413 ' C ' ' O ' ' A' ' 22' ' ' ASN . 48.0 mt -39.54 -61.99 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 0.0 109.263 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 55.0 mt-30 -43.49 -60.81 1.58 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 0.0 110.288 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 25' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -46.6 -55.28 7.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.518 1.136 . . . . 0.0 110.347 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.698 ' HA ' HG23 ' A' ' 60' ' ' THR . 89.8 mt -45.87 -49.49 4.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 109.31 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -68.39 -33.14 73.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.144 . . . . 0.0 110.012 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 28' ' ' GLN . . . . . 0.418 ' O ' ' N ' ' A' ' 31' ' ' ALA . 7.2 mt-30 -63.87 -66.03 0.6 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 110.277 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.51 ' O ' HD12 ' A' ' 33' ' ' ILE . . . -47.8 -41.14 22.88 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.475 1.109 . . . . 0.0 109.296 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 30' ' ' THR . . . . . 0.971 HG21 ' HB3' ' A' ' 106' ' ' ASN . 1.7 m -59.44 -29.76 68.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 110.434 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 31' ' ' ALA . . . . . 0.418 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -77.43 -39.99 45.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.454 1.096 . . . . 0.0 109.296 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 32' ' ' GLN . . . . . 0.772 ' HB3' HD13 ' A' ' 56' ' ' LEU . 1.1 mt-30 -60.1 -39.45 86.19 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.531 1.144 . . . . 0.0 110.301 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.569 HG22 ' CE ' ' A' ' 37' ' ' MET . 2.9 mt -62.4 -46.02 97.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.558 1.161 . . . . 0.0 109.324 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 34' ' ' LYS . . . . . 0.844 ' HE2' HG22 ' A' ' 110' ' ' VAL . 17.0 mttm -67.78 -43.77 78.96 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 109.276 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 68.0 m-20 -64.81 -35.87 82.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 36' ' ' LEU . . . . . . . . . . . . . 58.8 mt -81.37 -13.02 58.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 109.263 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 37' ' ' MET . . . . . 0.569 ' CE ' HG22 ' A' ' 33' ' ' ILE . 4.6 ttm -78.11 -32.87 50.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 111.023 179.953 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 22.8 t . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.108 . . . . 0.0 109.986 179.998 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 7.0 t-20 . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.334 -0.617 . . . . 0.0 109.334 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 53' ' ' LEU . . . . . . . . . . . . . 17.8 mt -63.64 -67.08 0.46 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.104 . . . . 0.0 109.303 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -41.34 -51.63 3.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.549 1.155 . . . . 0.0 110.303 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -54.61 -53.0 60.45 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.473 1.108 . . . . 0.0 110.316 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 56' ' ' LEU . . . . . 0.772 HD13 ' HB3' ' A' ' 32' ' ' GLN . 6.3 mt -61.57 -38.33 87.1 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.524 1.14 . . . . 0.0 109.311 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 57' ' ' GLN . . . . . 0.456 ' OE1' HG11 ' A' ' 114' ' ' VAL . 32.9 mt-30 -59.57 -68.32 0.29 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.462 1.101 . . . . 0.0 110.332 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 29.3 t-80 -46.93 -50.85 18.2 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.556 1.16 . . . . 0.0 109.581 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 19.5 t -41.34 -43.83 2.6 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.527 1.142 . . . . 0.0 109.987 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 60' ' ' THR . . . . . 0.698 HG23 ' HA ' ' A' ' 26' ' ' ILE . 99.5 m -74.44 -42.13 59.66 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.121 . . . . 0.0 110.369 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 11.4 t-20 -47.93 -53.86 14.59 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.273 -179.939 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 62' ' ' GLN . . . . . 0.415 ' O ' ' C ' ' A' ' 63' ' ' LEU . 2.3 mm100 -57.0 -61.95 2.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.108 . . . . 0.0 110.296 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 63' ' ' LEU . . . . . 0.415 ' C ' ' O ' ' A' ' 62' ' ' GLN . 11.0 mt -39.2 -62.71 0.62 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.537 1.148 . . . . 0.0 109.269 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -42.13 -56.48 2.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.446 1.091 . . . . 0.0 109.265 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -41.03 -57.13 2.11 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.101 . . . . 0.0 109.274 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 2.1 mt-10 -63.65 -45.09 91.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.483 1.115 . . . . 0.0 110.314 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 2.9 m -47.65 -58.14 4.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 110.382 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 9.7 t-20 -53.0 -49.56 65.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 109.33 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -55.74 -49.44 73.06 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.431 1.082 . . . . 0.0 110.255 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 39.9 mt -54.84 -44.56 74.06 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 0.0 109.352 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 36.6 mt -56.24 -42.1 76.8 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.109 . . . . 0.0 109.282 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -58.23 -45.65 87.33 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.5 1.125 . . . . 0.0 109.315 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 73' ' ' GLU . . . . . 0.732 ' HB2' HD13 ' A' ' 15' ' ' ILE . 9.3 mt-10 -59.28 -46.89 87.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.502 1.127 . . . . 0.0 110.339 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 74' ' ' LEU . . . . . 0.702 ' CD2' ' CE2' ' A' ' 12' ' ' PHE . 0.8 OUTLIER -43.23 -68.86 0.16 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.512 1.132 . . . . 0.0 109.253 179.992 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -57.13 -26.66 56.31 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.484 1.115 . . . . 0.0 110.976 -179.939 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -64.05 -39.53 94.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 0.756 . . . . 0.0 109.967 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 77' ' ' LEU . . . . . 0.71 HD11 HD12 ' A' ' 15' ' ' ILE . 63.1 mt -52.19 152.79 5.49 Favored Pre-proline 0 C--N 1.324 -0.516 0 O-C-N 124.5 1.125 . . . . 0.0 109.31 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.05 -167.16 0.4 Allowed 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.441 1.758 . . . . 0.0 110.982 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 79' ' ' LEU . . . . . 0.401 ' HA ' ' HD3' ' A' ' 80' ' ' PRO . 1.4 mt -130.09 146.4 61.33 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.3 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 80' ' ' PRO . . . . . 0.401 ' HD3' ' HA ' ' A' ' 79' ' ' LEU . 18.3 Cg_endo -75.01 166.12 29.87 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.551 1.817 . . . . 0.0 110.986 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -70.19 -31.58 69.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.142 . . . . 0.0 109.265 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -84.84 142.04 30.03 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 110.058 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 66.2 m -79.61 -42.84 24.09 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.534 1.146 . . . . 0.0 110.397 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -43.8 -35.32 1.85 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 110.007 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 62.4 mm-40 -79.86 -43.91 21.43 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.478 1.111 . . . . 0.0 110.294 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 52.8 mt-30 -48.19 -43.13 31.51 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.474 1.109 . . . . 0.0 110.307 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 87' ' ' ARG . . . . . 0.424 ' C ' ' N ' ' A' ' 89' ' ' GLN . 0.0 OUTLIER -67.21 -63.86 0.97 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.548 1.155 . . . . 0.0 110.284 -179.979 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 12.7 mm100 -42.14 -27.57 0.14 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.322 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 89' ' ' GLN . . . . . 0.424 ' N ' ' C ' ' A' ' 87' ' ' ARG . 6.7 mt-30 -80.15 -65.17 1.04 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.453 1.095 . . . . 0.0 110.302 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 14.1 ptt180 -53.79 -32.14 51.48 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 0.0 110.293 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 68.7 mt -57.46 -44.11 84.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.515 1.135 . . . . 0.0 109.307 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -67.62 -46.52 72.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 110.303 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 93' ' ' LYS . . . . . 0.526 ' HG3' HD22 ' A' ' 74' ' ' LEU . 0.3 OUTLIER -54.78 -60.35 3.48 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.527 1.142 . . . . 0.0 109.309 179.989 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 4.7 mm-40 -41.71 -44.83 3.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 110.273 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 2.1 ttp85 -69.85 -48.65 58.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.477 1.11 . . . . 0.0 110.324 -179.976 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 96' ' ' LEU . . . . . 0.628 ' CD1' HD11 ' A' ' 74' ' ' LEU . 28.3 mt -47.53 -42.39 23.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.455 1.097 . . . . 0.0 109.3 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -61.84 -58.42 8.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 110.965 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 98' ' ' ASN . . . . . 0.409 ' O ' ' C ' ' A' ' 99' ' ' ASP . 0.3 OUTLIER -58.83 -61.58 2.52 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.522 1.139 . . . . 0.0 109.333 179.99 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 99' ' ' ASP . . . . . 0.409 ' C ' ' O ' ' A' ' 98' ' ' ASN . 0.6 OUTLIER -39.69 -57.7 1.47 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 -179.987 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 100' ' ' PHE . . . . . 0.466 ' O ' ' HB3' ' A' ' 103' ' ' ALA . 9.3 t80 -51.01 -57.08 9.53 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.144 . . . . 0.0 110.991 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 101' ' ' SER . . . . . 0.542 ' O ' ' N ' ' A' ' 105' ' ' ASN . 0.0 OUTLIER -43.51 -69.39 0.14 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 110.022 179.938 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 102' ' ' ALA . . . . . 0.452 ' C ' ' O ' ' A' ' 101' ' ' SER . . . -36.96 -38.23 0.18 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.51 1.131 . . . . 0.0 109.293 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 103' ' ' ALA . . . . . 0.466 ' HB3' ' O ' ' A' ' 100' ' ' PHE . . . -77.36 -50.42 12.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.12 . . . . 0.0 109.259 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 104' ' ' LEU . . . . . 0.734 HD13 ' N ' ' A' ' 105' ' ' ASN . 0.2 OUTLIER -61.51 -56.52 19.11 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 109.313 179.989 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 105' ' ' ASN . . . . . 0.734 ' N ' HD13 ' A' ' 104' ' ' LEU . 2.1 t-20 -45.81 -44.46 14.11 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.102 . . . . 0.0 109.246 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 106' ' ' ASN . . . . . 0.971 ' HB3' HG21 ' A' ' 30' ' ' THR . 1.7 m-20 -52.81 -53.12 53.01 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.521 1.138 . . . . 0.0 109.316 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 107' ' ' PHE . . . . . 0.402 ' O ' ' N ' ' A' ' 111' ' ' GLN . 9.7 t80 -57.36 -40.26 77.71 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.515 1.134 . . . . 0.0 111.015 179.944 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 2.6 mt-30 -59.63 -59.64 5.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 0.0 110.303 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -54.72 -22.1 12.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 109.298 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 110' ' ' VAL . . . . . 0.844 HG22 ' HE2' ' A' ' 34' ' ' LYS . 43.6 t -87.05 -34.75 7.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.257 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 111' ' ' GLN . . . . . 0.402 ' N ' ' O ' ' A' ' 107' ' ' PHE . 1.3 pt20 -62.6 -37.62 86.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.107 . . . . 0.0 110.33 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.24 -52.09 31.22 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 110.273 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -55.21 -41.68 72.32 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.449 1.093 . . . . 0.0 110.272 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 114' ' ' VAL . . . . . 0.825 HG23 ' O ' ' A' ' 110' ' ' VAL . 75.0 t -58.9 -42.98 87.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.554 1.159 . . . . 0.0 109.311 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 23.3 m -58.13 -54.28 48.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 110.02 179.97 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -50.36 -42.15 52.8 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.504 1.127 . . . . 0.0 110.309 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 2.3 mmpt? -59.7 -53.25 60.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 0.0 109.353 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 3.4 mm-40 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.52 1.137 . . . . 0.0 110.314 179.952 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 11' ' ' ASP . . . . . 0.42 ' O ' ' N ' ' A' ' 14' ' ' SER . 8.7 t0 . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.295 -0.631 . . . . 0.0 109.295 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 12' ' ' PHE . . . . . 0.571 ' CD2' ' CD2' ' A' ' 74' ' ' LEU . 28.4 t80 -44.4 -47.02 9.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.538 1.149 . . . . 0.0 110.972 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -67.74 -31.42 71.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 110.01 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 14' ' ' SER . . . . . 0.42 ' N ' ' O ' ' A' ' 11' ' ' ASP . 38.2 m -75.41 -38.57 59.77 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 109.987 -179.956 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 15' ' ' ILE . . . . . 0.585 HD12 HD11 ' A' ' 77' ' ' LEU . 40.0 mt -73.6 -46.95 46.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 0.0 109.316 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 16' ' ' ILE . . . . . 0.613 HG12 HD11 ' A' ' 74' ' ' LEU . 0.4 OUTLIER -51.41 -66.3 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.437 1.086 . . . . 0.0 109.277 -179.996 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -38.49 -51.1 1.58 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.499 1.124 . . . . 0.0 110.327 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 96.3 m -58.85 -47.66 84.08 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 0.0 110.365 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 34.2 m -50.87 -54.56 22.91 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.498 1.123 . . . . 0.0 108.305 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 1.3 t -48.73 -57.52 6.19 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.474 1.109 . . . . 0.0 110.018 179.962 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -48.08 -63.21 3.74 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.511 1.132 . . . . 0.0 110.977 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 30.8 m-20 -42.21 -58.49 2.13 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 0.78 . . . . 0.0 109.305 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 63.5 mt -40.37 -61.39 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.143 . . . . 0.0 109.309 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 7.6 mm100 -42.12 -61.9 1.05 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 110.33 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 25' ' ' ARG . . . . . . . . . . . . . 1.8 mpt_? -45.26 -56.34 4.95 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 110.343 179.927 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.736 ' HA ' HG23 ' A' ' 60' ' ' THR . 43.5 mt -44.3 -52.3 1.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 0.0 109.281 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 3.0 t -66.35 -35.21 79.78 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.128 . . . . 0.0 110.013 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 28' ' ' GLN . . . . . 0.436 ' O ' ' N ' ' A' ' 31' ' ' ALA . 12.6 mt-30 -62.98 -66.14 0.58 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 110.284 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.481 ' HB3' ' OG1' ' A' ' 60' ' ' THR . . . -46.72 -42.8 17.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 0.0 109.322 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 30' ' ' THR . . . . . 0.739 HG21 ' HB3' ' A' ' 106' ' ' ASN . 2.0 m -57.47 -31.31 65.83 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.486 1.116 . . . . 0.0 110.418 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 31' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -76.27 -40.53 51.51 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.459 1.099 . . . . 0.0 109.315 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 32' ' ' GLN . . . . . 0.474 ' HB2' HD22 ' A' ' 56' ' ' LEU . 1.3 mt-30 -60.34 -40.91 92.35 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 0.0 110.329 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.985 HG22 ' HE1' ' A' ' 37' ' ' MET . 4.0 mt -61.62 -47.49 93.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.145 . . . . 0.0 109.327 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 34' ' ' LYS . . . . . 0.727 ' HE2' HG22 ' A' ' 110' ' ' VAL . 19.7 mttm -64.91 -37.6 88.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.469 1.105 . . . . 0.0 109.305 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -71.61 -34.19 69.63 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 109.282 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.659 HD13 ' HB3' ' A' ' 52' ' ' ASN . 30.5 mt -83.35 -24.35 32.11 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.51 1.131 . . . . 0.0 109.25 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 37' ' ' MET . . . . . 0.985 ' HE1' HG22 ' A' ' 33' ' ' ILE . 1.0 OUTLIER -58.15 -48.41 80.36 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.521 1.138 . . . . 0.0 110.957 -179.956 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 0.0 109.975 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 52' ' ' ASN . . . . . 0.659 ' HB3' HD13 ' A' ' 36' ' ' LEU . 8.7 t-20 . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 53' ' ' LEU . . . . . . . . . . . . . 18.8 mt -46.02 -62.95 1.11 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.544 1.153 . . . . 0.0 109.28 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 16.8 mt-30 -49.8 -65.21 0.6 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.558 1.161 . . . . 0.0 110.333 -179.968 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -42.76 -53.07 4.73 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.565 1.165 . . . . 0.0 110.278 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 56' ' ' LEU . . . . . 0.543 ' CD1' ' CD1' ' A' ' 36' ' ' LEU . 3.6 mt -54.07 -58.56 6.88 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 0.0 109.298 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 38.8 mt-30 -46.57 -62.12 1.51 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.142 . . . . 0.0 110.342 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -47.5 -57.32 5.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 109.56 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -39.28 -45.28 1.38 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.537 1.148 . . . . 0.0 109.965 -179.934 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 60' ' ' THR . . . . . 0.736 HG23 ' HA ' ' A' ' 26' ' ' ILE . 98.7 m -72.08 -46.21 57.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.556 1.16 . . . . 0.0 110.41 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -44.1 -53.4 6.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.475 1.11 . . . . 0.0 109.289 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 62' ' ' GLN . . . . . 0.422 ' O ' ' C ' ' A' ' 63' ' ' LEU . 1.4 mt-30 -59.39 -59.97 4.6 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.438 1.086 . . . . 0.0 110.282 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 63' ' ' LEU . . . . . 0.422 ' C ' ' O ' ' A' ' 62' ' ' GLN . 9.5 mt -38.32 -60.33 0.79 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.494 1.121 . . . . 0.0 109.271 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -42.81 -60.68 1.5 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 109.342 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -42.96 -51.44 5.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 0.0 109.303 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -58.51 -48.84 79.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.522 1.139 . . . . 0.0 110.274 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 1.6 m -53.57 -53.14 55.96 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 0.0 110.386 -179.966 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 23.0 t30 -56.94 -41.8 78.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 0.0 109.34 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 19.4 mm-40 -61.51 -40.29 94.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.517 1.135 . . . . 0.0 110.303 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 70' ' ' LEU . . . . . 0.434 HD22 HG23 ' A' ' 15' ' ' ILE . 76.5 mt -70.08 -48.63 56.95 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 109.275 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 71' ' ' LEU . . . . . 0.918 HD13 ' SD ' ' A' ' 97' ' ' MET . 87.7 mt -53.62 -20.92 5.81 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 6.2 mtpp -88.21 -37.79 15.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.108 . . . . 0.0 109.303 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 73' ' ' GLU . . . . . 0.572 ' HG3' HD13 ' A' ' 15' ' ' ILE . 5.7 pt-20 -76.83 -23.07 52.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 110.3 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 74' ' ' LEU . . . . . 0.613 HD11 HG12 ' A' ' 16' ' ' ILE . 0.5 OUTLIER -66.01 -67.42 0.45 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.522 1.139 . . . . 0.0 109.285 -179.969 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -54.73 -23.74 30.41 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.482 1.114 . . . . 0.0 110.989 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -61.6 -44.41 97.05 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.526 0.78 . . . . 0.0 109.995 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 77' ' ' LEU . . . . . 0.585 HD11 HD12 ' A' ' 15' ' ' ILE . 62.1 mt -43.22 157.33 0.25 Allowed Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.125 . . . . 0.0 109.306 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 -172.63 1.31 Allowed 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.438 1.757 . . . . 0.0 110.975 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.2 mt -113.36 148.11 38.9 Favored Pre-proline 0 C--N 1.326 -0.453 0 O-C-N 124.449 1.093 . . . . 0.0 109.328 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 140.39 25.37 Favored 'Trans proline' 0 C--N 1.359 1.13 0 O-C-N 124.485 1.781 . . . . 0.0 111.018 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 1.8 mp -47.93 -24.87 1.15 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 109.258 -179.97 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -91.33 136.67 32.94 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.113 . . . . 0.0 109.997 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 19.6 m -78.23 -18.89 54.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.479 1.112 . . . . 0.0 110.394 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -69.81 -33.08 71.85 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 109.992 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 35.4 mm-40 -86.38 -16.1 38.36 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.128 . . . . 0.0 110.289 -179.966 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 68.4 mt-30 -66.5 -66.98 0.48 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.116 . . . . 0.0 110.281 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 13.5 ptt180 -55.32 -41.33 72.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.497 1.123 . . . . 0.0 110.312 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 56.9 mm-40 -60.61 -29.37 69.18 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.5 1.125 . . . . 0.0 110.31 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 3.4 mt-30 -73.41 -61.03 1.97 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.548 1.155 . . . . 0.0 110.288 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 1.5 ptt180 -56.63 -38.51 72.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.481 1.113 . . . . 0.0 110.315 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 53.2 mt -59.87 -52.02 67.21 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 109.33 179.951 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 9.2 mm100 -53.72 -41.45 67.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 110.34 179.94 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -69.07 -44.34 72.78 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.569 1.168 . . . . 0.0 109.291 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 20.2 mm-40 -48.58 -46.1 38.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 110.285 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 8.4 mmt180 -67.96 -41.3 82.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.469 1.106 . . . . 0.0 110.292 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 96' ' ' LEU . . . . . 0.608 HD11 HD13 ' A' ' 16' ' ' ILE . 25.8 mt -54.28 -47.42 72.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.293 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 97' ' ' MET . . . . . 0.918 ' SD ' HD13 ' A' ' 71' ' ' LEU . 33.3 mmm -59.14 -48.84 80.13 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 110.997 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -59.4 -59.57 5.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.261 -179.946 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -45.93 -56.37 5.56 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.549 1.156 . . . . 0.0 109.315 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 36.7 t80 -52.09 -45.33 64.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 0.0 110.991 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 101' ' ' SER . . . . . 0.42 ' O ' ' N ' ' A' ' 104' ' ' LEU . 0.1 OUTLIER -56.68 -56.92 15.3 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.136 . . . . 0.0 109.988 -179.971 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -47.43 -37.16 11.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 109.334 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -75.82 -34.89 60.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.109 . . . . 0.0 109.317 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 104' ' ' LEU . . . . . 0.42 ' N ' ' O ' ' A' ' 101' ' ' SER . 11.2 tp -64.37 -61.51 2.18 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.46 1.1 . . . . 0.0 109.31 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 53.9 t-20 -41.71 -45.84 3.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.111 . . . . 0.0 109.305 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 106' ' ' ASN . . . . . 0.739 ' HB3' HG21 ' A' ' 30' ' ' THR . 1.3 m-20 -49.22 -60.57 2.69 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 109.331 179.96 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 107' ' ' PHE . . . . . . . . . . . . . 6.0 t80 -50.4 -46.96 56.55 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.538 1.149 . . . . 0.0 111.033 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 29.6 mt-30 -56.77 -59.78 4.52 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.511 1.132 . . . . 0.0 110.288 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -52.76 -21.81 4.54 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.535 1.147 . . . . 0.0 109.328 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 110' ' ' VAL . . . . . 0.904 ' O ' HG23 ' A' ' 114' ' ' VAL . 23.1 t -87.33 -40.72 14.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.484 1.115 . . . . 0.0 109.312 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 2.1 pt20 -56.94 -38.12 72.49 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.521 1.138 . . . . 0.0 110.301 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.23 -50.95 23.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.457 1.098 . . . . 0.0 110.299 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -57.82 -41.31 81.95 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.488 1.117 . . . . 0.0 110.29 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 114' ' ' VAL . . . . . 0.904 HG23 ' O ' ' A' ' 110' ' ' VAL . 96.2 t -59.0 -51.79 68.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.45 1.094 . . . . 0.0 109.276 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 49.7 m -54.37 -51.04 66.04 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 1.145 . . . . 0.0 110.027 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -46.29 -44.09 16.3 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.432 1.082 . . . . 0.0 110.291 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -59.28 -53.11 61.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.412 1.07 . . . . 0.0 109.313 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 3.5 mm-40 . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.481 1.113 . . . . 0.0 110.337 179.97 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 11' ' ' ASP . . . . . 0.459 ' O ' ' N ' ' A' ' 14' ' ' SER . 3.7 m-20 . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.276 -0.639 . . . . 0.0 109.276 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 12' ' ' PHE . . . . . 0.684 ' CE2' ' CD2' ' A' ' 74' ' ' LEU . 27.7 t80 -38.42 -56.56 1.24 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 111.026 179.94 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 7.1 t -60.53 -36.71 79.07 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.504 1.128 . . . . 0.0 110.001 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 14' ' ' SER . . . . . 0.459 ' N ' ' O ' ' A' ' 11' ' ' ASP . 71.7 m -68.59 -34.45 75.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.969 -179.945 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 15' ' ' ILE . . . . . 0.703 HD12 HD11 ' A' ' 77' ' ' LEU . 36.5 mt -80.89 -38.2 16.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 0.0 109.312 -180.0 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 16' ' ' ILE . . . . . 0.913 HG12 HD11 ' A' ' 74' ' ' LEU . 0.6 OUTLIER -63.98 -69.57 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.099 . . . . 0.0 109.313 179.995 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -38.71 -56.94 1.26 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 110.268 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 23.6 m -53.41 -47.24 69.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.492 1.12 . . . . 0.0 110.352 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 26.5 m -55.07 -48.94 72.84 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 0.0 108.25 -179.929 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 15.1 t -47.99 -47.49 33.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.525 1.141 . . . . 0.0 109.989 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -58.09 -57.75 18.21 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.467 1.104 . . . . 0.0 110.994 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 22' ' ' ASN . . . . . 0.47 ' HA ' HD22 ' A' ' 63' ' ' LEU . 24.2 m-80 -41.23 -59.21 1.58 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 0.756 . . . . 0.0 109.268 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 23' ' ' ILE . . . . . 0.734 ' HA ' HD12 ' A' ' 26' ' ' ILE . 46.8 mt -46.99 -61.74 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 109.296 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 4.0 mm-40 -40.48 -61.23 0.95 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 110.312 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 25' ' ' ARG . . . . . 0.589 ' HB3' HD13 ' A' ' 63' ' ' LEU . 4.2 mpt_? -51.24 -55.26 19.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 110.331 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.863 ' HA ' HG23 ' A' ' 60' ' ' THR . 39.5 mt -40.6 -55.03 0.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.447 1.092 . . . . 0.0 109.29 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 96.0 p -64.33 -42.97 96.01 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.477 1.111 . . . . 0.0 110.044 179.964 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 28' ' ' GLN . . . . . 0.422 ' O ' ' N ' ' A' ' 31' ' ' ALA . 7.8 mt-30 -53.41 -65.87 0.49 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.118 . . . . 0.0 110.278 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.644 ' O ' HD12 ' A' ' 33' ' ' ILE . . . -48.56 -40.39 27.0 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.516 1.135 . . . . 0.0 109.263 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 30' ' ' THR . . . . . 0.763 HG21 ' HB3' ' A' ' 106' ' ' ASN . 2.2 m -61.31 -27.09 68.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 0.0 110.437 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 31' ' ' ALA . . . . . 0.422 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -80.87 -37.12 30.4 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.536 1.147 . . . . 0.0 109.323 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 32' ' ' GLN . . . . . 0.787 ' HB3' HD13 ' A' ' 56' ' ' LEU . 0.7 OUTLIER -61.83 -37.77 85.7 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.49 1.118 . . . . 0.0 110.31 179.951 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.644 HD12 ' O ' ' A' ' 29' ' ' ALA . 2.0 mt -66.03 -45.39 90.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 109.307 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 34' ' ' LYS . . . . . 0.749 ' HE2' HG22 ' A' ' 110' ' ' VAL . 23.9 mttm -67.97 -32.73 73.35 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.554 1.159 . . . . 0.0 109.318 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 8.0 t30 -76.31 -40.88 50.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.471 1.107 . . . . 0.0 109.313 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.441 HD13 ' HB3' ' A' ' 52' ' ' ASN . 52.0 mt -79.09 -13.46 59.73 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.523 1.14 . . . . 0.0 109.29 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 37' ' ' MET . . . . . 0.525 ' CE ' HG22 ' A' ' 33' ' ' ILE . 3.1 ttm -61.23 -65.6 0.67 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 0.0 110.957 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 21.2 m . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 0.0 110.041 179.99 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 52' ' ' ASN . . . . . 0.505 ' O ' HD12 ' A' ' 56' ' ' LEU . 5.7 t-20 . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 53' ' ' LEU . . . . . . . . . . . . . 12.5 mt -66.41 -59.92 3.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.141 . . . . 0.0 109.27 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 3.7 mm-40 -47.75 -57.83 5.08 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.46 1.1 . . . . 0.0 110.28 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -47.29 -44.57 23.44 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 110.286 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 56' ' ' LEU . . . . . 0.787 HD13 ' HB3' ' A' ' 32' ' ' GLN . 7.3 mt -70.26 -45.25 66.78 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.267 -179.946 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 30.1 mt-30 -57.39 -56.82 16.89 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 110.319 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 3.3 t-160 -53.5 -53.5 50.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.148 . . . . 0.0 109.602 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -39.31 -59.18 1.09 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.511 1.132 . . . . 0.0 109.988 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 60' ' ' THR . . . . . 0.863 HG23 ' HA ' ' A' ' 26' ' ' ILE . 84.5 m -56.19 -46.03 79.58 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.475 1.109 . . . . 0.0 110.382 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 1.9 t30 -42.39 -56.35 3.03 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 0.0 109.293 -179.947 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 62' ' ' GLN . . . . . 0.414 ' O ' ' C ' ' A' ' 63' ' ' LEU . 17.2 mm-40 -57.9 -62.35 1.87 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 110.288 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 63' ' ' LEU . . . . . 0.589 HD13 ' HB3' ' A' ' 25' ' ' ARG . 12.4 mt -38.88 -56.11 1.43 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 109.299 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -48.86 -53.55 18.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.56 1.163 . . . . 0.0 109.344 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -48.11 -51.07 26.24 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 109.256 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 16.8 mt-10 -58.46 -45.28 88.92 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 110.284 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 67' ' ' THR . . . . . 0.418 ' HG1' ' H ' ' A' ' 67' ' ' THR . 0.6 OUTLIER -50.68 -51.84 45.62 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.135 . . . . 0.0 110.398 -179.964 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 12.1 t-20 -51.12 -61.43 2.23 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.143 . . . . 0.0 109.297 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 69' ' ' GLU . . . . . 0.52 ' O ' ' HG2' ' A' ' 73' ' ' GLU . 10.7 mt-10 -49.77 -57.0 8.21 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.455 1.097 . . . . 0.0 110.346 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 70' ' ' LEU . . . . . 0.527 HD22 HG23 ' A' ' 15' ' ' ILE . 27.9 mt -50.39 -43.17 54.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.108 . . . . 0.0 109.296 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 72.6 mt -68.25 -20.45 64.8 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.536 1.148 . . . . 0.0 109.281 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 72' ' ' LYS . . . . . 0.452 ' N ' ' O ' ' A' ' 69' ' ' GLU . 28.5 mtpt -82.54 -16.47 48.5 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.535 1.147 . . . . 0.0 109.235 -179.961 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 73' ' ' GLU . . . . . 0.599 ' HB2' HD13 ' A' ' 15' ' ' ILE . 0.2 OUTLIER -92.99 -40.75 10.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.471 1.107 . . . . 0.0 110.256 -179.964 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 74' ' ' LEU . . . . . 0.913 HD11 HG12 ' A' ' 16' ' ' ILE . 0.4 OUTLIER -47.1 -71.74 0.07 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.513 1.133 . . . . 0.0 109.317 179.999 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -51.72 -31.89 31.53 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.487 1.117 . . . . 0.0 110.985 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -58.6 -43.09 89.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 0.748 . . . . 0.0 109.983 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 77' ' ' LEU . . . . . 0.703 HD11 HD12 ' A' ' 15' ' ' ILE . 68.4 mt -45.5 154.31 0.53 Allowed Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 109.333 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 78' ' ' PRO . . . . . 0.632 ' C ' HD23 ' A' ' 79' ' ' LEU . 18.2 Cg_endo -74.98 169.17 23.21 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.534 1.807 . . . . 0.0 111.018 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 79' ' ' LEU . . . . . 0.729 HD23 ' N ' ' A' ' 79' ' ' LEU . 0.2 OUTLIER -102.04 147.95 34.65 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.549 1.156 . . . . 0.0 109.296 179.98 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.96 160.21 40.56 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.494 1.786 . . . . 0.0 111.008 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -65.24 -29.97 70.81 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.45 1.094 . . . . 0.0 109.285 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 2.7 m -88.14 148.16 24.56 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.138 . . . . 0.0 110.009 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 87.8 m -83.6 -41.05 18.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 110.4 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -45.95 -29.84 1.56 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.459 1.1 . . . . 0.0 110.001 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 66.9 mm-40 -86.49 -38.06 17.65 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.515 1.134 . . . . 0.0 110.317 179.972 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 50.5 mt-30 -51.43 -51.63 53.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 110.332 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.86 -53.14 59.9 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 110.252 -179.948 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 71.1 mm-40 -54.03 -31.38 51.18 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 110.321 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 7.5 mt-30 -72.92 -67.48 0.56 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.541 1.15 . . . . 0.0 110.294 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -52.35 -35.31 50.82 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.472 1.107 . . . . 0.0 110.291 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 52.9 mt -62.22 -50.38 72.0 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.137 . . . . 0.0 109.305 -179.96 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 6.0 mm-40 -52.1 -52.56 50.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.45 1.093 . . . . 0.0 110.267 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 93' ' ' LYS . . . . . 0.514 ' HG3' HD13 ' A' ' 74' ' ' LEU . 0.0 OUTLIER -59.27 -52.03 67.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.262 -179.966 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 17.9 mm-40 -44.76 -40.22 5.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 0.0 110.288 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 95' ' ' ARG . . . . . 0.402 ' HB2' ' NH1' ' A' ' 95' ' ' ARG . 0.8 OUTLIER -73.97 -38.96 64.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 110.304 -179.984 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 96' ' ' LEU . . . . . 0.786 HD11 HD13 ' A' ' 16' ' ' ILE . 89.9 mt -58.28 -39.92 80.53 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.543 1.152 . . . . 0.0 109.294 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -66.49 -56.37 11.22 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.472 1.107 . . . . 0.0 111.0 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -54.51 -61.14 2.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.105 . . . . 0.0 109.277 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 11.3 m-20 -47.61 -47.74 28.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.486 1.116 . . . . 0.0 109.26 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 100' ' ' PHE . . . . . 0.407 ' HB2' HD11 ' A' ' 23' ' ' ILE . 37.0 t80 -60.04 -41.52 92.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 0.0 110.963 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -63.06 -56.57 15.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 110.019 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -47.46 -38.87 14.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 109.3 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -75.02 -39.0 61.36 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.415 1.072 . . . . 0.0 109.278 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 9.1 tp -61.3 -62.1 2.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.538 1.149 . . . . 0.0 109.322 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 11.7 t-20 -41.34 -45.53 3.05 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.286 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 106' ' ' ASN . . . . . 0.763 ' HB3' HG21 ' A' ' 30' ' ' THR . 0.7 OUTLIER -49.9 -59.13 4.15 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.555 1.16 . . . . 0.0 109.301 -179.99 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 107' ' ' PHE . . . . . 0.412 ' O ' ' N ' ' A' ' 111' ' ' GLN . 6.5 t80 -50.94 -48.72 60.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 111.012 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 11.9 mt-30 -54.95 -57.39 11.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.142 . . . . 0.0 110.31 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -55.58 -21.2 16.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 0.0 109.267 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 110' ' ' VAL . . . . . 0.749 HG22 ' HE2' ' A' ' 34' ' ' LYS . 28.5 t -89.05 -30.89 5.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.561 1.163 . . . . 0.0 109.304 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 111' ' ' GLN . . . . . 0.412 ' N ' ' O ' ' A' ' 107' ' ' PHE . 1.9 pt20 -70.0 -35.49 74.42 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.547 1.155 . . . . 0.0 110.252 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.39 -31.88 54.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 0.0 110.293 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.44 -30.91 60.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 0.0 110.29 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 114' ' ' VAL . . . . . 0.691 HG23 ' O ' ' A' ' 110' ' ' VAL . 17.3 t -67.13 -52.36 44.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.462 1.101 . . . . 0.0 109.285 -179.953 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 4.7 m -49.34 -61.17 2.24 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.117 . . . . 0.0 109.996 179.967 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 3.8 mt-10 -43.21 -46.28 6.0 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.555 1.16 . . . . 0.0 110.281 -179.978 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 10.9 tptt -56.4 -62.31 1.81 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 109.294 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 3.8 mm-40 . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.426 1.079 . . . . 0.0 110.323 -179.997 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 11' ' ' ASP . . . . . 0.454 ' O ' ' N ' ' A' ' 14' ' ' SER . 79.5 m-20 . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.319 -0.622 . . . . 0.0 109.319 . . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 12' ' ' PHE . . . . . 0.821 ' CE1' HD11 ' A' ' 16' ' ' ILE . 31.0 t80 -35.77 -58.14 0.63 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.525 1.141 . . . . 0.0 110.966 -179.962 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 54.1 m -54.53 -44.67 73.01 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 110.023 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 14' ' ' SER . . . . . 0.454 ' N ' ' O ' ' A' ' 11' ' ' ASP . 44.7 m -60.29 -29.44 68.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.991 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 15' ' ' ILE . . . . . 0.882 HD12 HD11 ' A' ' 77' ' ' LEU . 15.4 mt -86.0 -30.23 6.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.114 . . . . 0.0 109.323 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 16' ' ' ILE . . . . . 0.821 HD11 ' CE1' ' A' ' 12' ' ' PHE . 3.3 mm -61.01 -66.33 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.145 . . . . 0.0 109.317 179.93 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -41.46 -57.95 2.04 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.444 1.09 . . . . 0.0 110.295 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 46.0 m -51.94 -44.17 63.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 110.394 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 23.4 m -60.63 -51.85 67.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 108.296 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 17.9 t -53.67 -61.04 2.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 0.0 110.005 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -46.07 -58.75 5.47 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.445 1.091 . . . . 0.0 110.994 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 50.9 m-20 -41.83 -58.19 2.1 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.495 0.762 . . . . 0.0 109.269 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 23' ' ' ILE . . . . . 0.571 ' HA ' HD12 ' A' ' 26' ' ' ILE . 34.6 mt -44.13 -61.59 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.45 1.094 . . . . 0.0 109.326 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 2.3 mt-30 -40.57 -62.67 0.74 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 0.0 110.282 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 25' ' ' ARG . . . . . 0.428 ' O ' ' N ' ' A' ' 29' ' ' ALA . 0.0 OUTLIER -43.7 -59.84 2.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.502 1.126 . . . . 0.0 110.289 179.997 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.732 ' HA ' HG23 ' A' ' 60' ' ' THR . 7.4 mt -39.64 -59.08 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.0 109.294 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -60.21 -40.38 89.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.553 1.158 . . . . 0.0 109.941 -179.931 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 28' ' ' GLN . . . . . 0.448 ' O ' ' N ' ' A' ' 31' ' ' ALA . 17.2 mt-30 -61.29 -66.57 0.51 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 0.0 110.331 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.428 ' N ' ' O ' ' A' ' 25' ' ' ARG . . . -45.04 -44.5 10.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 109.254 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 30' ' ' THR . . . . . 0.767 HG21 ' HB3' ' A' ' 106' ' ' ASN . 1.5 m -54.86 -35.55 64.14 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.125 . . . . 0.0 110.406 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 31' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -70.92 -44.31 66.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 109.308 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 1.3 mt-30 -53.37 -45.05 69.07 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 110.299 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 1.03 HG22 ' HE1' ' A' ' 37' ' ' MET . 4.6 mt -59.82 -50.84 78.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.124 . . . . 0.0 109.298 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 34' ' ' LYS . . . . . 0.595 ' CE ' HG22 ' A' ' 30' ' ' THR . 17.9 mtmt -57.83 -37.33 73.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 109.309 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 1.5 m120 -71.74 -44.89 63.31 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.259 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.521 ' CD1' ' CD1' ' A' ' 56' ' ' LEU . 13.6 mt -71.02 -19.61 62.49 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.109 . . . . 0.0 109.298 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 37' ' ' MET . . . . . 1.03 ' HE1' HG22 ' A' ' 33' ' ' ILE . 0.6 OUTLIER -67.7 -52.02 42.74 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 111.048 -179.99 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.121 . . . . 0.0 109.981 179.948 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 52' ' ' ASN . . . . . 0.478 ' O ' ' N ' ' A' ' 56' ' ' LEU . 12.5 m-20 . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.334 -0.617 . . . . 0.0 109.334 . . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 53' ' ' LEU . . . . . 0.401 ' C ' ' O ' ' A' ' 52' ' ' ASN . 25.6 mt -40.22 -48.05 2.53 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 0.0 109.309 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -71.17 -37.12 72.21 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.522 1.138 . . . . 0.0 110.333 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 55' ' ' GLN . . . . . 0.466 ' N ' ' O ' ' A' ' 52' ' ' ASN . 0.9 OUTLIER -69.12 -23.46 63.99 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.108 . . . . 0.0 110.24 -179.98 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 56' ' ' LEU . . . . . 0.521 ' CD1' ' CD1' ' A' ' 36' ' ' LEU . 4.0 mt -83.02 -46.47 12.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 0.0 109.291 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 34.2 mt-30 -55.9 -55.26 34.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 0.0 110.312 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 9.2 t-160 -52.74 -59.43 4.49 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 109.593 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -39.73 -55.39 1.93 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 109.976 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 60' ' ' THR . . . . . 0.732 HG23 ' HA ' ' A' ' 26' ' ' ILE . 90.2 m -64.91 -43.6 92.32 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.515 1.134 . . . . 0.0 110.399 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 5.1 t30 -45.9 -56.44 5.43 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.518 1.136 . . . . 0.0 109.276 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 62' ' ' GLN . . . . . 0.42 ' O ' ' C ' ' A' ' 63' ' ' LEU . 4.6 mm-40 -59.76 -59.22 5.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 110.257 -179.958 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 63' ' ' LEU . . . . . 0.42 ' C ' ' O ' ' A' ' 62' ' ' GLN . 11.3 mt -38.62 -58.95 0.98 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.534 1.146 . . . . 0.0 109.284 -179.933 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -46.74 -59.67 2.89 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 109.254 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.6 -52.77 2.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 109.304 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -60.03 -48.76 80.39 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.127 . . . . 0.0 110.341 179.952 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 1.3 m -48.36 -57.11 6.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.139 . . . . 0.0 110.35 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 1.5 t-20 -55.79 -39.53 71.41 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.509 1.131 . . . . 0.0 109.295 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -64.92 -44.99 87.71 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 110.257 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 69.3 mt -67.67 -48.13 67.52 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.145 . . . . 0.0 109.27 -179.953 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 74.9 mt -53.56 -20.87 5.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.141 . . . . 0.0 109.296 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 12.0 mtpp -88.13 -40.79 13.48 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.442 1.089 . . . . 0.0 109.272 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 73' ' ' GLU . . . . . 0.424 ' HG3' HD13 ' A' ' 15' ' ' ILE . 6.4 pt-20 -73.0 -25.84 61.12 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 110.304 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 74' ' ' LEU . . . . . 0.493 HD22 ' CE2' ' A' ' 12' ' ' PHE . 0.5 OUTLIER -64.82 -67.15 0.46 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.1 . . . . 0.0 109.295 -179.987 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -54.48 -26.13 36.89 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.48 1.113 . . . . 0.0 110.979 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -61.05 -41.42 96.55 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.513 0.773 . . . . 0.0 109.987 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 77' ' ' LEU . . . . . 0.882 HD11 HD12 ' A' ' 15' ' ' ILE . 48.8 mt -46.77 156.99 0.49 Allowed Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.508 1.13 . . . . 0.0 109.305 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 -168.51 0.52 Allowed 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.45 1.763 . . . . 0.0 110.973 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.2 mt -122.68 147.3 50.26 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.13 . . . . 0.0 109.312 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 80' ' ' PRO . . . . . 0.432 ' HG2' ' CB ' ' A' ' 85' ' ' GLU . 18.4 Cg_endo -74.91 163.99 34.37 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.44 1.758 . . . . 0.0 111.03 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -67.67 -31.44 71.42 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.133 . . . . 0.0 109.263 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -82.6 126.75 32.66 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.479 1.112 . . . . 0.0 109.956 -179.959 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 87.3 m -66.19 -37.61 86.01 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.471 1.107 . . . . 0.0 110.426 179.961 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 84' ' ' SER . . . . . 0.479 ' O ' ' CG ' ' A' ' 88' ' ' GLN . 24.5 m -51.7 -28.61 15.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.12 . . . . 0.0 110.014 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 85' ' ' GLU . . . . . 0.432 ' CB ' ' HG2' ' A' ' 80' ' ' PRO . 48.9 mm-40 -89.11 -35.5 16.26 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.46 1.1 . . . . 0.0 110.304 -179.957 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 77.5 mt-30 -50.48 -64.89 0.67 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 0.0 110.315 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 87' ' ' ARG . . . . . 0.513 ' CZ ' ' HB3' ' A' ' 87' ' ' ARG . 4.9 ptp180 -56.92 -50.66 71.91 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.48 1.112 . . . . 0.0 110.28 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 88' ' ' GLN . . . . . 0.479 ' CG ' ' O ' ' A' ' 84' ' ' SER . 65.4 mm-40 -51.09 -24.14 3.73 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 0.0 110.305 -179.951 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 89' ' ' GLN . . . . . 0.42 ' HG2' ' CZ ' ' A' ' 12' ' ' PHE . 0.9 OUTLIER -78.63 -65.93 0.92 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.453 1.096 . . . . 0.0 110.297 179.98 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -57.5 -33.89 68.51 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 0.0 110.312 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 91' ' ' LEU . . . . . 0.401 HD23 ' HA ' ' A' ' 91' ' ' LEU . 20.3 mt -58.84 -54.26 49.11 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.457 1.098 . . . . 0.0 109.291 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 15.2 mm100 -53.23 -62.82 1.4 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.13 . . . . 0.0 110.28 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 1.6 ttpt -46.02 -58.37 3.64 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.428 1.08 . . . . 0.0 109.308 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 23.4 mm-40 -41.32 -55.01 2.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.317 179.966 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 13.6 mmt85 -58.79 -46.3 87.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.508 1.13 . . . . 0.0 110.254 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 96' ' ' LEU . . . . . . . . . . . . . 1.4 mt -54.81 -42.57 72.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 109.276 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 5.7 mtp -60.76 -50.39 73.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.13 . . . . 0.0 110.998 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -63.93 -37.89 89.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.52 1.138 . . . . 0.0 109.334 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 67.2 m-20 -62.69 -59.25 5.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.46 1.1 . . . . 0.0 109.323 179.943 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 100' ' ' PHE . . . . . 0.43 ' O ' ' N ' ' A' ' 104' ' ' LEU . 42.8 t80 -49.17 -40.32 32.58 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 0.0 110.976 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -56.28 -58.61 7.23 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.528 1.143 . . . . 0.0 110.05 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -48.46 -41.29 29.15 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.481 1.113 . . . . 0.0 109.299 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -72.13 -35.79 69.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.535 1.147 . . . . 0.0 109.275 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 104' ' ' LEU . . . . . 0.43 ' N ' ' O ' ' A' ' 100' ' ' PHE . 10.2 tp -62.54 -59.18 5.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.128 . . . . 0.0 109.324 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 34.5 t-20 -44.85 -47.34 11.07 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.433 1.083 . . . . 0.0 109.335 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 106' ' ' ASN . . . . . 0.767 ' HB3' HG21 ' A' ' 30' ' ' THR . 1.6 m-20 -47.22 -56.51 6.57 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.114 . . . . 0.0 109.283 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 107' ' ' PHE . . . . . . . . . . . . . 6.7 t80 -53.46 -44.69 69.11 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 0.0 110.982 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 28.4 mt-30 -56.7 -62.06 1.99 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 110.295 -179.953 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -50.17 -25.12 3.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.535 1.147 . . . . 0.0 109.282 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 110' ' ' VAL . . . . . 0.779 ' O ' HG23 ' A' ' 114' ' ' VAL . 23.4 t -83.6 -40.12 15.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 109.283 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 1.8 pt20 -56.74 -38.05 71.87 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 110.338 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 112' ' ' ARG . . . . . 0.493 ' C ' ' CD ' ' A' ' 112' ' ' ARG . 0.0 OUTLIER -72.34 -53.75 11.46 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.507 1.13 . . . . 0.0 110.302 179.992 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -55.27 -42.55 73.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 110.287 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 114' ' ' VAL . . . . . 0.929 HG22 ' SD ' ' A' ' 37' ' ' MET . 78.1 t -62.01 -43.16 97.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 109.313 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 38.7 m -59.84 -54.79 42.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.437 1.086 . . . . 0.0 109.98 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 4.6 mt-10 -46.56 -38.2 9.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 110.308 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 1.5 tmmt? -60.75 -56.02 26.26 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 109.324 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 3.5 mm-40 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 110.3 179.985 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 11' ' ' ASP . . . . . 0.449 ' O ' ' N ' ' A' ' 14' ' ' SER . 1.6 m-20 . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.278 -0.638 . . . . 0.0 109.278 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 12' ' ' PHE . . . . . 0.693 ' CE1' ' CD2' ' A' ' 74' ' ' LEU . 32.2 t80 -38.77 -53.25 1.68 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.101 . . . . 0.0 111.024 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -60.98 -39.93 91.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.531 1.145 . . . . 0.0 109.998 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 14' ' ' SER . . . . . 0.449 ' N ' ' O ' ' A' ' 11' ' ' ASP . 42.8 m -65.53 -39.22 91.53 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 0.0 110.002 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 15' ' ' ILE . . . . . 0.678 HD13 ' HB2' ' A' ' 73' ' ' GLU . 30.7 mt -75.97 -39.32 37.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 0.0 109.258 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 16' ' ' ILE . . . . . 0.917 HG12 HD11 ' A' ' 74' ' ' LEU . 0.8 OUTLIER -68.02 -67.09 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.441 1.088 . . . . 0.0 109.314 -179.965 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 17' ' ' GLN . . . . . 0.423 ' C ' ' O ' ' A' ' 16' ' ' ILE . 29.5 mt-30 -36.98 -49.52 0.83 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.53 1.144 . . . . 0.0 110.322 179.943 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 70.7 m -65.27 -45.03 86.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.438 1.086 . . . . 0.0 110.364 -179.958 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 19' ' ' CYS . . . . . 0.446 ' N ' ' O ' ' A' ' 16' ' ' ILE . 19.9 m -52.66 -61.89 1.99 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 108.304 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 10.5 t -45.49 -55.39 6.24 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.561 1.163 . . . . 0.0 110.028 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 21' ' ' GLY . . . . . 0.405 ' O ' ' C ' ' A' ' 22' ' ' ASN . . . -54.84 -60.85 8.05 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.5 1.125 . . . . 0.0 111.012 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 22' ' ' ASN . . . . . 0.405 ' C ' ' O ' ' A' ' 21' ' ' GLY . 92.9 m-20 -40.01 -56.45 1.84 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.477 0.751 . . . . 0.0 109.301 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 56.1 mt -43.42 -62.62 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.511 1.132 . . . . 0.0 109.361 179.961 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 25.9 mt-30 -41.8 -61.96 1.0 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.491 1.12 . . . . 0.0 110.291 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 25' ' ' ARG . . . . . 0.435 ' HB3' ' CD1' ' A' ' 63' ' ' LEU . 2.7 mpt_? -44.92 -57.07 4.03 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.449 1.093 . . . . 0.0 110.289 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.768 ' HA ' HG23 ' A' ' 60' ' ' THR . 87.2 mt -43.24 -63.98 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.549 1.156 . . . . 0.0 109.298 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 89.4 p -56.61 -42.42 78.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.465 1.103 . . . . 0.0 109.96 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 28' ' ' GLN . . . . . 0.425 ' O ' ' N ' ' A' ' 31' ' ' ALA . 2.0 mt-30 -54.92 -65.71 0.53 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 110.331 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.547 ' HB3' ' OG1' ' A' ' 60' ' ' THR . . . -49.51 -36.46 23.23 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.496 1.122 . . . . 0.0 109.295 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 30' ' ' THR . . . . . 0.761 HG23 HG21 ' A' ' 110' ' ' VAL . 1.4 m -64.94 -27.81 69.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 0.0 110.425 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 31' ' ' ALA . . . . . 0.425 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -75.0 -42.01 58.36 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.465 1.103 . . . . 0.0 109.323 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 32' ' ' GLN . . . . . 0.549 ' HA ' ' NE2' ' A' ' 32' ' ' GLN . 0.7 OUTLIER -62.59 -49.44 75.23 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 110.279 179.97 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.673 HG22 ' CE ' ' A' ' 37' ' ' MET . 5.1 mt -48.87 -36.64 8.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 0.0 109.305 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 34' ' ' LYS . . . . . 0.806 ' HE2' HG22 ' A' ' 110' ' ' VAL . 16.3 mttm -76.82 -30.51 56.42 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.496 1.123 . . . . 0.0 109.272 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 35' ' ' ASN . . . . . 0.482 ' HB3' ' NE2' ' A' ' 32' ' ' GLN . 8.7 t-20 -76.38 -41.05 49.34 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.131 . . . . 0.0 109.298 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.579 ' CD1' ' CD1' ' A' ' 56' ' ' LEU . 11.3 mt -78.28 -14.07 59.58 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 109.283 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 37' ' ' MET . . . . . 0.673 ' CE ' HG22 ' A' ' 33' ' ' ILE . 3.6 ttm -64.39 -55.36 21.57 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.129 . . . . 0.0 110.982 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.552 1.157 . . . . 0.0 110.032 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 52' ' ' ASN . . . . . 0.477 ' HB3' HD13 ' A' ' 36' ' ' LEU . 2.7 t-20 . . . . . 0 N--CA 1.454 -0.255 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 53' ' ' LEU . . . . . . . . . . . . . 47.4 mt -41.17 -58.01 1.91 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 109.298 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -59.14 -34.54 72.18 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.502 1.126 . . . . 0.0 110.287 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 55' ' ' GLN . . . . . 0.443 ' N ' ' O ' ' A' ' 52' ' ' ASN . 0.0 OUTLIER -71.88 -27.2 62.7 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.498 1.124 . . . . 0.0 110.282 180.0 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 56' ' ' LEU . . . . . 0.579 ' CD1' ' CD1' ' A' ' 36' ' ' LEU . 3.4 mt -87.58 -25.78 23.43 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.45 1.094 . . . . 0.0 109.284 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 75.2 mt-30 -80.67 -49.48 11.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.491 1.119 . . . . 0.0 110.275 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 58' ' ' HIS . . . . . 0.483 ' NE2' ' NE2' ' A' ' 62' ' ' GLN . 44.6 t60 -55.64 -55.93 26.33 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.522 1.138 . . . . 0.0 109.562 -179.951 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 1.1 m -46.03 -54.39 8.53 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.469 1.105 . . . . 0.0 109.949 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 60' ' ' THR . . . . . 0.768 HG23 ' HA ' ' A' ' 26' ' ' ILE . 84.9 m -62.07 -43.49 98.72 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 110.408 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 26.5 t30 -47.6 -62.96 1.19 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 109.297 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 62' ' ' GLN . . . . . 0.483 ' NE2' ' NE2' ' A' ' 58' ' ' HIS . 2.9 mt-30 -52.9 -57.3 10.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.541 1.151 . . . . 0.0 110.311 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 63' ' ' LEU . . . . . 0.435 ' CD1' ' HB3' ' A' ' 25' ' ' ARG . 11.4 mt -39.53 -51.76 2.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 0.0 109.315 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -52.97 -54.36 36.19 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.469 1.106 . . . . 0.0 109.295 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 6.2 mttt -52.84 -39.65 62.69 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.544 1.153 . . . . 0.0 109.302 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 9.3 mt-10 -68.47 -46.95 68.38 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 110.312 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 67' ' ' THR . . . . . 0.443 HG21 ' CD1' ' A' ' 100' ' ' PHE . 2.5 m -53.42 -50.39 65.31 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.464 1.103 . . . . 0.0 110.43 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 46.2 t30 -53.2 -54.17 39.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.563 1.165 . . . . 0.0 109.266 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 69' ' ' GLU . . . . . 0.505 ' O ' ' HG2' ' A' ' 73' ' ' GLU . 6.5 mt-10 -58.77 -59.2 5.8 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.129 . . . . 0.0 110.304 -179.959 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 70' ' ' LEU . . . . . 0.49 ' O ' HG21 ' A' ' 15' ' ' ILE . 37.4 mt -49.85 -40.46 42.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.507 1.13 . . . . 0.0 109.295 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 76.0 mt -70.18 -21.46 63.05 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.437 1.086 . . . . 0.0 109.329 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 72' ' ' LYS . . . . . 0.485 ' N ' ' O ' ' A' ' 69' ' ' GLU . 5.0 mtpt -81.73 -17.42 47.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.269 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 73' ' ' GLU . . . . . 0.678 ' HB2' HD13 ' A' ' 15' ' ' ILE . 1.8 mm-40 -92.08 -36.99 13.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 110.288 -179.963 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 74' ' ' LEU . . . . . 0.917 HD11 HG12 ' A' ' 16' ' ' ILE . 0.5 OUTLIER -49.16 -60.0 3.18 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.121 . . . . 0.0 109.3 -179.988 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -60.11 -37.99 93.69 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.524 1.14 . . . . 0.0 110.969 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 68.7 m -52.78 -41.96 64.57 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 0.755 . . . . 0.0 109.995 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 77' ' ' LEU . . . . . 0.616 HD11 HD12 ' A' ' 15' ' ' ILE . 80.6 mt -44.87 153.78 0.47 Allowed Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 0.0 109.343 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 -169.69 0.67 Allowed 'Trans proline' 0 C--N 1.359 1.119 0 O-C-N 124.528 1.804 . . . . 0.0 111.031 179.959 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.4 mt -126.9 146.32 57.02 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 0.0 109.354 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 165.75 30.69 Favored 'Trans proline' 0 C--N 1.359 1.127 0 O-C-N 124.501 1.79 . . . . 0.0 111.012 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -67.45 -33.27 74.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 109.311 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 2.3 m -84.01 146.84 27.75 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.504 1.128 . . . . 0.0 109.983 -179.966 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 32.5 m -83.7 -39.53 20.04 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.473 1.108 . . . . 0.0 110.363 -179.983 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 32.8 t -46.2 -30.74 2.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 110.013 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 30.1 mm-40 -86.68 -39.11 16.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.125 . . . . 0.0 110.372 179.961 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 60.2 mt-30 -51.79 -42.68 62.63 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 110.291 179.965 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -68.58 -62.96 1.16 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 110.296 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 75.8 mm-40 -44.2 -30.51 0.8 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.469 1.106 . . . . 0.0 110.334 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 8.7 mt-30 -70.11 -67.38 0.5 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 110.289 179.944 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 5.1 ptm180 -56.64 -36.0 69.0 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 0.0 110.306 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 28.8 mt -54.34 -49.87 68.74 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 109.347 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 92' ' ' GLN . . . . . 0.66 ' C ' HD12 ' A' ' 96' ' ' LEU . 19.8 mm100 -60.72 -50.26 74.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 110.323 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.55 -55.18 31.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.549 1.156 . . . . 0.0 109.291 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 6.1 mm-40 -47.22 -52.16 16.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 110.304 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -62.77 -45.82 90.91 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.119 . . . . 0.0 110.321 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 96' ' ' LEU . . . . . 0.66 HD12 ' C ' ' A' ' 92' ' ' GLN . 1.9 mt -57.75 -35.0 70.12 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.485 1.116 . . . . 0.0 109.357 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -70.52 -41.07 73.07 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.55 1.156 . . . . 0.0 111.006 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -70.48 -54.82 10.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.559 1.162 . . . . 0.0 109.273 -179.961 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -48.68 -52.63 22.35 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 109.259 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 100' ' ' PHE . . . . . 0.443 ' CD1' HG21 ' A' ' 67' ' ' THR . 25.2 t80 -51.03 -41.04 59.57 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 111.037 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -59.55 -55.18 37.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 109.986 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -49.8 -35.96 24.6 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.436 1.085 . . . . 0.0 109.308 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -77.8 -33.42 52.52 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.51 1.131 . . . . 0.0 109.316 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 9.1 tp -67.94 -61.45 1.86 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 109.32 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 21.0 t-20 -44.12 -40.74 5.16 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 109.296 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 106' ' ' ASN . . . . . 0.755 ' HB3' HG21 ' A' ' 30' ' ' THR . 1.1 t-20 -54.06 -55.75 24.53 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.514 1.134 . . . . 0.0 109.283 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 107' ' ' PHE . . . . . 0.4 ' O ' ' N ' ' A' ' 111' ' ' GLN . 6.5 t80 -53.9 -44.69 70.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.45 1.094 . . . . 0.0 110.957 -179.955 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 108' ' ' GLN . . . . . 0.406 ' O ' ' N ' ' A' ' 111' ' ' GLN . 25.7 mt-30 -56.63 -64.54 0.84 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.149 . . . . 0.0 110.32 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -48.47 -24.78 1.39 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.566 1.166 . . . . 0.0 109.314 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 110' ' ' VAL . . . . . 0.806 HG22 ' HE2' ' A' ' 34' ' ' LYS . 27.1 t -84.35 -39.79 14.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.467 1.104 . . . . 0.0 109.275 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 111' ' ' GLN . . . . . 0.406 ' N ' ' O ' ' A' ' 108' ' ' GLN . 2.5 pt20 -58.62 -37.95 76.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.141 . . . . 0.0 110.323 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 112' ' ' ARG . . . . . 0.417 ' HD3' ' N ' ' A' ' 113' ' ' ARG . 0.0 OUTLIER -67.49 -58.89 3.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 110.292 -179.985 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 113' ' ' ARG . . . . . 0.417 ' N ' ' HD3' ' A' ' 112' ' ' ARG . 6.2 mtt180 -46.33 -39.43 10.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.103 . . . . 0.0 110.335 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 114' ' ' VAL . . . . . 0.48 HG23 ' O ' ' A' ' 110' ' ' VAL . 39.7 t -61.83 -54.07 39.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.572 1.17 . . . . 0.0 109.309 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 37.1 m -51.57 -37.44 49.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.125 . . . . 0.0 110.06 179.934 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -77.13 -36.35 55.51 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.474 1.109 . . . . 0.0 110.318 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -65.93 -40.49 91.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.457 1.098 . . . . 0.0 109.301 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 5.2 mm-40 . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 0.0 110.282 -179.988 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 11' ' ' ASP . . . . . 0.414 ' O ' ' N ' ' A' ' 15' ' ' ILE . 4.0 m-20 . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 12' ' ' PHE . . . . . 0.616 ' CE2' ' CD2' ' A' ' 74' ' ' LEU . 32.9 t80 -48.56 -49.6 35.75 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.124 . . . . 0.0 110.998 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -68.28 -25.66 65.27 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 110.007 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 66.2 m -79.64 -31.4 41.54 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.526 1.142 . . . . 0.0 110.016 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 15' ' ' ILE . . . . . 0.794 HD12 HD11 ' A' ' 77' ' ' LEU . 69.9 mt -83.61 -45.89 18.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.486 1.116 . . . . 0.0 109.302 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 16' ' ' ILE . . . . . 0.926 HD13 HD11 ' A' ' 96' ' ' LEU . 0.4 OUTLIER -51.97 -64.89 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.546 1.154 . . . . 0.0 109.286 -179.997 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 18.1 mt-30 -40.53 -43.91 1.96 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.54 1.15 . . . . 0.0 110.354 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 46.3 m -65.54 -44.09 87.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 110.39 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 19' ' ' CYS . . . . . 0.425 ' N ' ' O ' ' A' ' 16' ' ' ILE . 26.0 m -60.77 -54.03 50.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 0.0 108.343 179.949 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 18.8 t -43.81 -51.28 7.46 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.109 . . . . 0.0 109.96 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -57.47 -58.47 14.41 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.554 1.159 . . . . 0.0 110.996 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 61.4 m-20 -41.58 -58.96 1.76 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 0.763 . . . . 0.0 109.289 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 39.6 mt -44.12 -58.85 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.127 . . . . 0.0 109.257 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 4.5 mm-40 -43.94 -60.01 2.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 110.314 -179.948 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 25' ' ' ARG . . . . . 0.573 ' HB3' HD13 ' A' ' 63' ' ' LEU . 2.0 mpt_? -48.21 -53.25 17.63 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.549 1.155 . . . . 0.0 110.267 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.856 ' HA ' HG23 ' A' ' 60' ' ' THR . 91.7 mt -45.68 -53.96 1.88 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.545 1.153 . . . . 0.0 109.316 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -64.47 -35.86 82.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 109.979 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 28' ' ' GLN . . . . . 0.415 ' O ' ' N ' ' A' ' 31' ' ' ALA . 8.3 mt-30 -60.48 -64.93 0.78 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 110.31 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.545 ' HB3' ' OG1' ' A' ' 60' ' ' THR . . . -46.54 -41.78 14.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 0.0 109.364 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 30' ' ' THR . . . . . 0.782 HG23 HG21 ' A' ' 110' ' ' VAL . 1.5 m -57.92 -34.08 69.47 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.474 1.109 . . . . 0.0 110.451 179.931 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 31' ' ' ALA . . . . . 0.415 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -72.01 -39.51 69.15 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 109.316 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 32' ' ' GLN . . . . . 0.656 ' HB3' HD13 ' A' ' 56' ' ' LEU . 0.5 OUTLIER -58.61 -46.19 87.57 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 110.313 -179.995 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.714 HG22 ' CE ' ' A' ' 37' ' ' MET . 3.5 mt -59.33 -42.79 88.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.474 1.109 . . . . 0.0 109.308 179.958 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 34' ' ' LYS . . . . . 0.563 ' CE ' HG22 ' A' ' 30' ' ' THR . 22.3 mtmt -66.52 -40.0 88.92 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.44 1.087 . . . . 0.0 109.305 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 2.1 m-20 -68.24 -48.12 65.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.489 ' CB ' HD21 ' A' ' 53' ' ' LEU . 16.2 mt -64.78 -14.68 59.89 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.11 . . . . 0.0 109.267 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 37' ' ' MET . . . . . 0.714 ' CE ' HG22 ' A' ' 33' ' ' ILE . 2.3 ttm -75.96 -50.47 14.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.478 1.111 . . . . 0.0 110.977 180.0 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 0.0 110.017 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 1.2 m-20 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 53' ' ' LEU . . . . . 0.489 HD21 ' CB ' ' A' ' 36' ' ' LEU . 39.9 mt -54.65 -59.69 4.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 16.4 mt-30 -58.31 -21.46 49.26 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.517 1.136 . . . . 0.0 110.314 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -85.35 -26.88 26.23 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 110.3 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 56' ' ' LEU . . . . . 0.656 HD13 ' HB3' ' A' ' 32' ' ' GLN . 5.1 mt -84.19 -27.39 28.08 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.493 1.12 . . . . 0.0 109.286 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 37.0 mt-30 -76.56 -52.86 8.93 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.48 1.113 . . . . 0.0 110.286 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 58' ' ' HIS . . . . . 0.436 ' CD2' HE21 ' A' ' 62' ' ' GLN . 3.5 t-160 -51.63 -57.96 7.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.133 . . . . 0.0 109.615 179.965 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -43.14 -60.29 1.72 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 109.969 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 60' ' ' THR . . . . . 0.856 HG23 ' HA ' ' A' ' 26' ' ' ILE . 95.5 m -58.05 -41.95 84.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 110.397 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -43.73 -53.29 5.96 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 109.302 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 62' ' ' GLN . . . . . 0.453 ' HA ' ' CE ' ' A' ' 65' ' ' LYS . 2.5 mt-30 -66.55 -57.84 6.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.496 1.123 . . . . 0.0 110.307 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 63' ' ' LEU . . . . . 0.573 HD13 ' HB3' ' A' ' 25' ' ' ARG . 7.4 mt -39.55 -37.82 0.53 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 109.312 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -66.56 -65.99 0.61 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 0.0 109.27 -179.959 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 65' ' ' LYS . . . . . 0.453 ' CE ' ' HA ' ' A' ' 62' ' ' GLN . 6.4 ptpt -47.95 -44.3 30.08 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.539 1.149 . . . . 0.0 109.282 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -53.21 -44.04 67.7 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 0.0 110.274 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 12.6 m -60.24 -44.38 95.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 110.421 179.939 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 25.3 t-20 -54.09 -41.19 67.96 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.534 1.146 . . . . 0.0 109.279 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -65.19 -40.97 94.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.109 . . . . 0.0 110.324 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 70' ' ' LEU . . . . . 0.426 HD22 HG23 ' A' ' 15' ' ' ILE . 91.2 mt -71.32 -44.15 65.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 0.0 109.303 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 71' ' ' LEU . . . . . 0.858 HD13 ' SD ' ' A' ' 97' ' ' MET . 87.8 mt -60.46 -20.52 60.2 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.539 1.149 . . . . 0.0 109.32 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 72' ' ' LYS . . . . . 0.415 ' HG2' ' N ' ' A' ' 73' ' ' GLU . 0.0 OUTLIER -89.63 -36.68 15.14 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 109.277 -179.98 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 73' ' ' GLU . . . . . 0.439 ' HG3' HD13 ' A' ' 15' ' ' ILE . 5.8 pt-20 -76.92 -27.96 55.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 110.311 -179.959 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 74' ' ' LEU . . . . . 0.616 ' CD2' ' CE2' ' A' ' 12' ' ' PHE . 0.3 OUTLIER -59.06 -68.96 0.22 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.125 . . . . 0.0 109.293 179.969 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -55.05 -26.04 40.73 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.475 1.11 . . . . 0.0 110.987 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -60.39 -39.91 89.01 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.477 0.751 . . . . 0.0 109.996 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 77' ' ' LEU . . . . . 0.794 HD11 HD12 ' A' ' 15' ' ' ILE . 49.9 mt -47.61 157.38 0.58 Allowed Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.476 1.11 . . . . 0.0 109.309 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 179.11 6.39 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.476 1.777 . . . . 0.0 111.018 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -113.93 148.27 39.56 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.518 1.136 . . . . 0.0 109.312 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 166.84 28.36 Favored 'Trans proline' 0 C--N 1.361 1.202 0 O-C-N 124.462 1.769 . . . . 0.0 110.985 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -68.68 -33.03 73.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 109.284 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -79.77 132.34 36.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 110.027 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 51.6 m -74.64 -23.87 58.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 110.382 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 27.3 p -66.03 -34.6 78.45 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 110.006 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 26.3 mm-40 -83.06 -16.55 46.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 110.256 -179.934 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 69.0 mt-30 -70.37 -51.77 27.38 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.484 1.115 . . . . 0.0 110.29 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 87' ' ' ARG . . . . . 0.436 ' CG ' ' N ' ' A' ' 88' ' ' GLN . 0.0 OUTLIER -61.67 -50.72 71.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 0.0 110.283 -179.998 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 88' ' ' GLN . . . . . 0.436 ' N ' ' CG ' ' A' ' 87' ' ' ARG . 16.0 mt-30 -50.78 -39.14 51.82 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.484 1.115 . . . . 0.0 110.307 -179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 3.2 mt-30 -60.8 -65.24 0.72 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 0.0 110.338 179.944 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 13.8 ptm180 -56.96 -33.51 67.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 110.322 179.962 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 91' ' ' LEU . . . . . 0.416 ' HA ' HD23 ' A' ' 91' ' ' LEU . 24.5 mt -62.11 -63.53 1.22 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 0.0 109.304 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 21.2 mm100 -44.48 -42.15 6.88 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.114 . . . . 0.0 110.343 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 93' ' ' LYS . . . . . 0.494 ' HA ' HD12 ' A' ' 96' ' ' LEU . 2.7 ttpt -68.57 -51.97 36.84 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.542 1.151 . . . . 0.0 109.283 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 4.5 mm-40 -41.81 -45.65 3.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.532 1.145 . . . . 0.0 110.324 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 4.8 mmp_? -69.33 -46.81 66.17 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.459 1.099 . . . . 0.0 110.291 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 96' ' ' LEU . . . . . 0.926 HD11 HD13 ' A' ' 16' ' ' ILE . 19.5 mt -49.4 -47.65 47.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 109.331 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 97' ' ' MET . . . . . 0.858 ' SD ' HD13 ' A' ' 71' ' ' LEU . 33.5 mmm -59.76 -55.73 30.68 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.449 1.093 . . . . 0.0 111.0 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -58.93 -33.51 70.66 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.478 1.112 . . . . 0.0 109.33 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 16.8 m-20 -70.02 -57.79 4.59 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 109.311 179.95 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 27.9 t80 -52.05 -31.47 30.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.145 . . . . 0.0 111.016 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -67.86 -57.15 6.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 110.005 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -47.45 -44.22 24.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.482 1.114 . . . . 0.0 109.331 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -69.8 -36.04 75.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.564 1.165 . . . . 0.0 109.313 179.962 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 11.7 tp -62.49 -63.11 1.33 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 109.295 -179.962 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 40.6 t30 -42.66 -40.65 2.83 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 109.268 -179.96 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 106' ' ' ASN . . . . . 0.486 ' HB3' HG21 ' A' ' 30' ' ' THR . 0.9 OUTLIER -55.03 -57.62 10.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 109.318 -179.965 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 107' ' ' PHE . . . . . . . . . . . . . 6.5 t80 -51.94 -40.89 61.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.515 1.134 . . . . 0.0 110.995 179.96 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 108' ' ' GLN . . . . . 0.453 ' O ' ' N ' ' A' ' 111' ' ' GLN . 21.8 mt-30 -59.1 -66.33 0.52 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.544 1.153 . . . . 0.0 110.296 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -45.58 -27.19 0.71 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 0.0 109.325 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 110' ' ' VAL . . . . . 0.782 HG21 HG23 ' A' ' 30' ' ' THR . 16.8 t -81.11 -42.13 19.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.474 1.109 . . . . 0.0 109.318 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 111' ' ' GLN . . . . . 0.453 ' N ' ' O ' ' A' ' 108' ' ' GLN . 2.7 pt20 -56.55 -38.5 71.99 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.431 1.082 . . . . 0.0 110.317 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 1.1 tmm_? -66.05 -61.19 2.17 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 110.335 179.946 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -45.27 -39.2 6.26 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.459 1.1 . . . . 0.0 110.327 179.965 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 114' ' ' VAL . . . . . 0.705 HG23 ' O ' ' A' ' 110' ' ' VAL . 71.1 t -62.69 -47.09 94.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.428 1.08 . . . . 0.0 109.322 179.945 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 12.6 m -55.22 -53.18 59.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 110.037 179.968 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 14.0 mt-10 -47.75 -44.5 28.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 110.253 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.83 -42.69 89.82 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 0.0 109.267 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 18.7 mm-40 . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 110.344 -179.986 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 11' ' ' ASP . . . . . 0.437 ' O ' ' N ' ' A' ' 14' ' ' SER . 11.0 t70 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.28 -0.637 . . . . 0.0 109.28 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 12' ' ' PHE . . . . . 0.43 ' CE1' HD11 ' A' ' 16' ' ' ILE . 23.9 t80 -42.05 -47.67 4.52 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.459 1.099 . . . . 0.0 110.999 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -67.57 -35.54 79.21 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.123 . . . . 0.0 109.967 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 14' ' ' SER . . . . . 0.437 ' N ' ' O ' ' A' ' 11' ' ' ASP . 50.8 m -69.52 -35.21 75.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 109.98 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 15' ' ' ILE . . . . . 0.727 HD12 HD11 ' A' ' 77' ' ' LEU . 41.0 mt -76.66 -47.67 28.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.518 1.136 . . . . 0.0 109.282 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 16' ' ' ILE . . . . . 0.644 HD13 HD11 ' A' ' 96' ' ' LEU . 0.5 OUTLIER -52.99 -66.91 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.494 1.121 . . . . 0.0 109.334 179.997 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 17' ' ' GLN . . . . . 0.41 ' C ' ' O ' ' A' ' 16' ' ' ILE . 17.6 mt-30 -37.94 -53.99 1.31 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.476 1.11 . . . . 0.0 110.259 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 90.7 m -56.99 -50.01 74.0 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 110.429 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 25.1 m -50.92 -53.22 34.65 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.448 1.092 . . . . 0.0 108.268 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 29.5 t -43.04 -66.36 0.38 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.118 . . . . 0.0 110.005 -179.959 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -42.45 -63.22 1.93 Allowed Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.485 1.115 . . . . 0.0 111.002 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 59.6 m-20 -41.18 -59.49 1.5 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 0.761 . . . . 0.0 109.291 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 23' ' ' ILE . . . . . 0.64 ' HA ' HD12 ' A' ' 26' ' ' ILE . 41.6 mt -44.08 -62.54 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 109.338 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 57.5 mm-40 -42.29 -62.03 1.05 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 110.332 179.954 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 25' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -44.72 -57.36 3.74 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.508 1.13 . . . . 0.0 110.305 179.952 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.815 ' HA ' HG23 ' A' ' 60' ' ' THR . 18.3 mt -43.25 -56.25 0.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.096 . . . . 0.0 109.309 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -63.21 -35.42 80.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.129 . . . . 0.0 109.98 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 28' ' ' GLN . . . . . 0.443 ' O ' ' N ' ' A' ' 31' ' ' ALA . 2.3 mt-30 -63.15 -67.87 0.39 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 0.0 110.285 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.425 ' HB3' ' OG1' ' A' ' 60' ' ' THR . . . -49.13 -39.12 27.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 0.0 109.303 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 1.7 m -64.25 -27.67 69.21 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.492 1.12 . . . . 0.0 110.435 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 31' ' ' ALA . . . . . 0.443 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -74.86 -37.53 62.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.139 . . . . 0.0 109.336 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 32' ' ' GLN . . . . . 0.538 HE21 HD11 ' A' ' 36' ' ' LEU . 0.9 OUTLIER -68.24 -40.7 81.9 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.479 1.112 . . . . 0.0 110.3 -179.993 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.489 HG22 ' CE ' ' A' ' 37' ' ' MET . 12.5 mt -58.28 -37.48 63.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.248 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 34' ' ' LYS . . . . . 0.682 ' HD2' HG21 ' A' ' 110' ' ' VAL . 9.8 mtpt -79.06 -23.52 44.15 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 109.355 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 40.2 t-20 -82.88 -38.77 22.46 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.496 1.122 . . . . 0.0 109.308 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.573 HD13 ' HB3' ' A' ' 52' ' ' ASN . 15.8 mt -80.17 -14.15 58.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 0.0 109.315 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 37' ' ' MET . . . . . 0.489 ' CE ' HG22 ' A' ' 33' ' ' ILE . 4.4 ttm -65.5 -54.47 27.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.127 . . . . 0.0 111.013 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 13.8 t . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 0.0 109.998 -179.979 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 52' ' ' ASN . . . . . 0.573 ' HB3' HD13 ' A' ' 36' ' ' LEU . 2.4 t-20 . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.284 -0.636 . . . . 0.0 109.284 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 53' ' ' LEU . . . . . 0.469 HD21 ' HB2' ' A' ' 36' ' ' LEU . 33.4 mt -43.74 -70.13 0.11 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.465 1.103 . . . . 0.0 109.304 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 2.6 mm-40 -40.86 -65.65 0.4 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.446 1.091 . . . . 0.0 110.262 -179.967 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -40.94 -51.35 3.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.529 1.143 . . . . 0.0 110.34 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 2.2 mt -55.09 -57.35 12.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.13 . . . . 0.0 109.27 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 57' ' ' GLN . . . . . 0.527 ' OE1' HG11 ' A' ' 114' ' ' VAL . 40.4 mt-30 -48.06 -65.74 0.52 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 110.301 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 8.6 t-80 -45.01 -54.33 6.72 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.462 1.101 . . . . 0.0 109.591 -179.959 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 36.3 t -46.13 -49.78 16.29 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.465 1.103 . . . . 0.0 110.004 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 60' ' ' THR . . . . . 0.815 HG23 ' HA ' ' A' ' 26' ' ' ILE . 99.1 m -70.23 -35.12 73.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.541 1.151 . . . . 0.0 110.367 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 3.8 t30 -51.49 -56.7 11.89 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.56 1.162 . . . . 0.0 109.326 -179.967 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 62' ' ' GLN . . . . . 0.417 ' O ' ' C ' ' A' ' 63' ' ' LEU . 1.6 mm-40 -55.22 -62.47 1.65 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.465 1.103 . . . . 0.0 110.303 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 63' ' ' LEU . . . . . 0.417 ' C ' ' O ' ' A' ' 62' ' ' GLN . 9.0 mt -38.53 -61.11 0.74 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.491 1.119 . . . . 0.0 109.275 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -42.78 -57.57 2.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 109.316 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -42.0 -55.0 3.32 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.466 1.104 . . . . 0.0 109.307 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -59.5 -46.21 89.48 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 110.294 179.96 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 1.3 m -50.7 -57.29 8.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.122 . . . . 0.0 110.426 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 14.5 t-20 -54.27 -42.18 69.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.305 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -60.92 -44.52 97.07 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.479 1.112 . . . . 0.0 110.258 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 70' ' ' LEU . . . . . 0.469 HD22 HG23 ' A' ' 15' ' ' ILE . 66.7 mt -65.83 -50.25 65.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 109.307 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 71' ' ' LEU . . . . . 0.514 HD13 ' HE2' ' A' ' 97' ' ' MET . 97.0 mt -52.17 -22.05 3.92 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.51 1.131 . . . . 0.0 109.297 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 9.8 mtpp -87.48 -40.13 14.59 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 0.0 109.277 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 73' ' ' GLU . . . . . 0.462 ' HG3' HD13 ' A' ' 15' ' ' ILE . 5.7 pt-20 -73.14 -23.71 60.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 0.0 110.304 180.0 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 74' ' ' LEU . . . . . 0.76 HD13 ' HB2' ' A' ' 93' ' ' LYS . 0.6 OUTLIER -59.76 -69.3 0.22 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.519 1.137 . . . . 0.0 109.322 -179.99 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -55.33 -28.54 50.57 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.467 1.105 . . . . 0.0 110.983 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 1.4 t -54.9 -41.75 71.32 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 0.778 . . . . 0.0 109.996 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 77' ' ' LEU . . . . . 0.727 HD11 HD12 ' A' ' 15' ' ' ILE . 61.2 mt -43.02 157.42 0.24 Allowed Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.508 1.13 . . . . 0.0 109.342 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 173.96 13.61 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.483 1.78 . . . . 0.0 111.024 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.1 mt -116.29 146.88 38.3 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.542 1.152 . . . . 0.0 109.276 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 143.51 29.04 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.507 1.793 . . . . 0.0 110.992 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 2.3 mp -49.14 -26.65 2.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 109.328 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -91.95 147.1 23.22 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.526 1.141 . . . . 0.0 110.036 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 83' ' ' THR . . . . . 0.434 ' O ' ' N ' ' A' ' 86' ' ' GLN . 68.9 m -82.22 -42.75 18.54 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.476 1.11 . . . . 0.0 110.393 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -41.05 -41.45 1.71 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.996 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 31.6 mm-40 -77.73 -38.38 47.22 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 110.339 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 86' ' ' GLN . . . . . 0.434 ' N ' ' O ' ' A' ' 83' ' ' THR . 58.0 mt-30 -49.17 -44.25 42.7 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.472 1.107 . . . . 0.0 110.241 -179.957 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 13.0 mmm-85 -69.48 -64.35 0.89 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 110.3 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 4.0 mt-30 -42.05 -29.89 0.25 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 110.345 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 13.3 mt-30 -76.45 -69.78 0.49 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.49 1.119 . . . . 0.0 110.305 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 90' ' ' ARG . . . . . 0.5 ' O ' ' CG ' ' A' ' 94' ' ' GLU . 3.4 ptt180 -51.9 -35.48 45.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.132 . . . . 0.0 110.269 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 89.5 mt -59.78 -32.5 70.67 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 1.115 . . . . 0.0 109.303 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -76.38 -59.54 2.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 110.291 -180.0 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 93' ' ' LYS . . . . . 0.76 ' HB2' HD13 ' A' ' 74' ' ' LEU . 1.0 OUTLIER -57.39 -38.71 74.7 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 0.0 109.317 -179.998 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 94' ' ' GLU . . . . . 0.5 ' CG ' ' O ' ' A' ' 90' ' ' ARG . 3.9 mm-40 -52.96 -51.11 62.58 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.527 1.142 . . . . 0.0 110.311 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -61.9 -37.84 86.14 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.445 1.09 . . . . 0.0 110.331 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 96' ' ' LEU . . . . . 0.644 HD11 HD13 ' A' ' 16' ' ' ILE . 30.4 mt -56.21 -46.94 79.27 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.462 1.101 . . . . 0.0 109.254 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 97' ' ' MET . . . . . 0.514 ' HE2' HD13 ' A' ' 71' ' ' LEU . 0.0 OUTLIER -57.49 -53.34 59.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.102 . . . . 0.0 111.018 179.992 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -62.07 -61.12 2.7 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 0.0 109.29 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 23.3 m-20 -39.66 -53.46 2.16 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.522 1.138 . . . . 0.0 109.293 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 10.5 t80 -54.34 -58.1 8.69 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 0.0 111.001 179.961 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 101' ' ' SER . . . . . 0.543 ' O ' ' N ' ' A' ' 105' ' ' ASN . 0.0 OUTLIER -41.44 -69.75 0.13 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.487 1.117 . . . . 0.0 110.002 -179.999 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 102' ' ' ALA . . . . . 0.459 ' C ' ' O ' ' A' ' 101' ' ' SER . . . -35.89 -42.34 0.27 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.54 1.15 . . . . 0.0 109.259 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -75.07 -50.67 15.66 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.483 1.114 . . . . 0.0 109.284 -179.959 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 104' ' ' LEU . . . . . 0.703 HD13 ' N ' ' A' ' 105' ' ' ASN . 0.2 OUTLIER -57.59 -56.49 21.24 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 0.0 109.266 -179.973 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 105' ' ' ASN . . . . . 0.703 ' N ' HD13 ' A' ' 104' ' ' LEU . 24.7 t-20 -43.8 -46.6 7.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 0.0 109.271 -179.951 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 2.6 m-20 -54.35 -49.2 70.34 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.465 1.103 . . . . 0.0 109.318 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 107' ' ' PHE . . . . . 0.5 ' CZ ' ' HB ' ' A' ' 60' ' ' THR . 7.2 t80 -59.55 -37.48 78.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.135 . . . . 0.0 110.987 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 3.7 mt-30 -61.74 -54.6 40.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.447 1.092 . . . . 0.0 110.285 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -57.99 -23.92 55.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 109.303 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 110' ' ' VAL . . . . . 0.778 ' O ' HG23 ' A' ' 114' ' ' VAL . 9.8 t -86.16 -29.67 6.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 109.307 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 1.5 pt20 -73.21 -34.47 65.95 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 110.275 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -80.95 -20.84 41.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 110.297 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -88.97 -29.67 19.36 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.472 1.108 . . . . 0.0 110.26 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 114' ' ' VAL . . . . . 0.778 HG23 ' O ' ' A' ' 110' ' ' VAL . 31.1 t -70.21 -53.55 22.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.452 1.095 . . . . 0.0 109.281 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 44.3 m -55.54 -30.95 61.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 110.021 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 -79.59 -35.31 39.85 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 0.0 110.279 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -64.46 -43.02 95.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.559 1.162 . . . . 0.0 109.343 179.95 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 5.8 mm-40 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 110.311 179.96 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 11' ' ' ASP . . . . . 0.416 ' O ' ' N ' ' A' ' 14' ' ' SER . 1.3 m-20 . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.267 -0.642 . . . . 0.0 109.267 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 12' ' ' PHE . . . . . 0.574 ' CE1' HD11 ' A' ' 16' ' ' ILE . 34.9 t80 -43.9 -46.91 8.28 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.126 . . . . 0.0 110.958 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -66.55 -33.14 75.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 110.013 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 14' ' ' SER . . . . . 0.416 ' N ' ' O ' ' A' ' 11' ' ' ASP . 27.3 m -73.43 -40.6 64.11 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 110.037 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 15' ' ' ILE . . . . . 0.796 HD12 HD11 ' A' ' 77' ' ' LEU . 36.3 mt -71.08 -48.0 58.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.1 . . . . 0.0 109.299 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 16' ' ' ILE . . . . . 0.77 HG12 HD11 ' A' ' 74' ' ' LEU . 0.5 OUTLIER -52.96 -66.36 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 109.342 179.955 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 1.6 mt-30 -40.11 -45.74 2.04 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 110.303 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 63.2 m -64.66 -46.83 80.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.108 . . . . 0.0 110.4 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 40.9 m -52.4 -51.74 57.45 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.131 . . . . 0.0 108.332 179.969 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 5.2 t -51.0 -58.67 5.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 110.025 179.953 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -47.68 -62.97 3.73 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.484 1.115 . . . . 0.0 111.012 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 32.1 m-20 -40.92 -57.67 1.91 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 0.746 . . . . 0.0 109.296 179.944 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 23' ' ' ILE . . . . . 0.57 ' HA ' HD12 ' A' ' 26' ' ' ILE . 54.9 mt -44.33 -62.33 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 0.0 109.284 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 84.4 mm-40 -40.35 -62.62 0.73 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.572 1.17 . . . . 0.0 110.321 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 25' ' ' ARG . . . . . . . . . . . . . 2.1 mpt_? -46.4 -54.73 8.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.14 . . . . 0.0 110.303 179.966 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.749 ' HA ' HG23 ' A' ' 60' ' ' THR . 59.2 mt -45.01 -54.72 1.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.138 . . . . 0.0 109.281 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -65.99 -37.38 85.79 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.548 1.155 . . . . 0.0 110.047 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 28' ' ' GLN . . . . . 0.419 ' O ' ' N ' ' A' ' 31' ' ' ALA . 4.1 mt-30 -61.02 -64.25 1.02 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.118 . . . . 0.0 110.301 179.964 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -49.52 -38.37 30.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 109.282 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 30' ' ' THR . . . . . 0.721 HG23 HG21 ' A' ' 110' ' ' VAL . 1.4 m -64.05 -27.48 69.14 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.444 1.09 . . . . 0.0 110.397 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 31' ' ' ALA . . . . . 0.419 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -75.58 -41.91 53.39 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.495 1.122 . . . . 0.0 109.327 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 32' ' ' GLN . . . . . 0.466 ' O ' ' N ' ' A' ' 36' ' ' LEU . 0.8 OUTLIER -63.24 -43.9 96.73 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.138 . . . . 0.0 110.31 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.947 HG22 ' HE1' ' A' ' 37' ' ' MET . 10.6 mt -53.46 -41.41 45.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.434 1.084 . . . . 0.0 109.295 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 34' ' ' LYS . . . . . 0.89 ' HE2' HG22 ' A' ' 110' ' ' VAL . 23.8 mttm -74.94 -31.47 61.51 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.13 . . . . 0.0 109.283 -179.954 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 9.3 t-20 -74.14 -30.88 62.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.461 1.101 . . . . 0.0 109.263 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.466 ' N ' ' O ' ' A' ' 32' ' ' GLN . 14.2 mt -87.6 -30.47 20.46 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.488 1.117 . . . . 0.0 109.305 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 37' ' ' MET . . . . . 0.947 ' HE1' HG22 ' A' ' 33' ' ' ILE . 1.0 OUTLIER -50.96 -36.11 37.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.439 1.087 . . . . 0.0 110.985 -179.994 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.136 . . . . 0.0 109.965 -179.936 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 52' ' ' ASN . . . . . 0.491 ' O ' ' N ' ' A' ' 56' ' ' LEU . 1.1 t-20 . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 53' ' ' LEU . . . . . 0.42 ' C ' ' O ' ' A' ' 52' ' ' ASN . 26.0 mt -38.9 -49.73 1.68 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.298 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 28.9 mt-30 -71.68 -38.38 70.63 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 1.13 . . . . 0.0 110.272 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 55' ' ' GLN . . . . . 0.452 ' N ' ' O ' ' A' ' 52' ' ' ASN . 1.1 pt20 -68.76 -16.2 63.73 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 110.291 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 56' ' ' LEU . . . . . 0.491 ' N ' ' O ' ' A' ' 52' ' ' ASN . 2.6 mt -89.48 -46.82 8.42 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 109.28 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 57' ' ' GLN . . . . . 0.415 ' OE1' HG11 ' A' ' 114' ' ' VAL . 37.4 mt-30 -61.03 -44.59 97.17 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 110.296 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 19.1 t60 -59.96 -61.24 2.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.139 . . . . 0.0 109.576 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -42.95 -50.7 5.8 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.489 1.118 . . . . 0.0 110.031 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 60' ' ' THR . . . . . 0.749 HG23 ' HA ' ' A' ' 26' ' ' ILE . 94.0 m -63.03 -50.69 69.67 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 110.382 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 8.5 t-20 -44.05 -55.25 4.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.551 1.157 . . . . 0.0 109.28 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 62' ' ' GLN . . . . . 0.415 ' O ' ' C ' ' A' ' 63' ' ' LEU . 2.0 mm100 -57.05 -62.03 2.04 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 0.0 110.332 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 63' ' ' LEU . . . . . 0.415 ' C ' ' O ' ' A' ' 62' ' ' GLN . 12.5 mt -38.39 -59.49 0.89 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.299 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -45.46 -56.94 4.49 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.134 . . . . 0.0 109.298 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.45 -54.62 3.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 0.0 109.311 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 -59.52 -47.47 85.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 110.314 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 1.4 m -47.91 -58.12 4.81 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.486 1.116 . . . . 0.0 110.406 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 3.8 t-20 -53.79 -40.58 66.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.542 1.151 . . . . 0.0 109.322 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 4.8 mm-40 -63.2 -44.88 94.1 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.535 1.147 . . . . 0.0 110.292 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 70' ' ' LEU . . . . . 0.462 HD22 HG23 ' A' ' 15' ' ' ILE . 71.3 mt -66.84 -49.69 64.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.138 . . . . 0.0 109.294 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 20.8 mt -52.14 -21.79 3.61 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 109.304 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 5.7 mtpm? -87.6 -41.48 13.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 0.0 109.324 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 73' ' ' GLU . . . . . 0.56 ' HG3' HD13 ' A' ' 15' ' ' ILE . 6.3 pt-20 -72.22 -26.35 62.0 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.513 1.133 . . . . 0.0 110.298 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 74' ' ' LEU . . . . . 0.77 HD11 HG12 ' A' ' 16' ' ' ILE . 0.4 OUTLIER -59.94 -67.22 0.41 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 0.0 109.294 -180.0 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -59.24 -21.5 53.69 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.516 1.135 . . . . 0.0 111.039 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -63.74 -38.55 91.53 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.49 0.759 . . . . 0.0 110.014 179.946 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 77' ' ' LEU . . . . . 0.796 HD11 HD12 ' A' ' 15' ' ' ILE . 50.5 mt -48.45 157.12 0.73 Allowed Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.564 1.165 . . . . 0.0 109.357 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 78' ' ' PRO . . . . . 0.717 ' C ' HD23 ' A' ' 79' ' ' LEU . 18.3 Cg_endo -74.98 171.41 18.37 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.531 1.806 . . . . 0.0 111.0 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 79' ' ' LEU . . . . . 0.769 HD23 ' N ' ' A' ' 79' ' ' LEU . 0.2 OUTLIER -106.46 146.19 32.52 Favored Pre-proline 0 C--N 1.324 -0.529 0 O-C-N 124.485 1.115 . . . . 0.0 109.281 -179.999 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 165.89 30.37 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.481 1.78 . . . . 0.0 110.979 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.6 -31.96 70.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 109.293 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -81.31 125.95 30.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.561 1.163 . . . . 0.0 109.972 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 22.3 m -66.84 -37.35 84.31 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.466 1.104 . . . . 0.0 110.369 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -50.67 -32.0 17.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.555 1.16 . . . . 0.0 109.96 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -84.87 -40.71 16.76 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.456 1.098 . . . . 0.0 110.307 -179.974 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 70.8 mt-30 -47.78 -51.94 20.57 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.139 . . . . 0.0 110.345 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.35 -57.09 10.33 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.129 . . . . 0.0 110.276 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 88' ' ' GLN . . . . . 0.46 ' O ' ' CG ' ' A' ' 92' ' ' GLN . 79.2 mm-40 -47.05 -35.44 6.87 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.491 1.12 . . . . 0.0 110.272 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 15.4 mt-30 -66.05 -68.8 0.34 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 110.355 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 10.3 ptm180 -52.54 -38.69 60.27 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 110.338 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 65.1 mt -60.8 -42.89 98.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.135 . . . . 0.0 109.272 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 92' ' ' GLN . . . . . 0.46 ' CG ' ' O ' ' A' ' 88' ' ' GLN . 7.0 mm-40 -61.96 -39.51 92.38 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.125 . . . . 0.0 110.288 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 93' ' ' LYS . . . . . 0.447 ' HG3' HD13 ' A' ' 74' ' ' LEU . 2.3 ttpt -71.59 -43.44 66.26 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.588 1.18 . . . . 0.0 109.296 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 31.0 mm-40 -47.85 -48.46 30.95 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 110.296 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -65.98 -48.42 71.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 0.0 110.324 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 96' ' ' LEU . . . . . 0.711 HD11 HD13 ' A' ' 16' ' ' ILE . 53.6 mt -47.07 -49.45 21.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 0.0 109.311 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 63.1 mmm -56.8 -59.38 5.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 110.999 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -53.11 -41.34 64.91 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.468 1.105 . . . . 0.0 109.28 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 75.2 m-20 -58.95 -65.56 0.65 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 0.0 109.322 -179.956 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 32.3 t80 -44.19 -42.36 6.41 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.525 1.141 . . . . 0.0 110.995 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 101' ' ' SER . . . . . 0.426 ' O ' ' N ' ' A' ' 104' ' ' LEU . 0.0 OUTLIER -57.03 -62.28 1.86 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.138 . . . . 0.0 109.94 -179.977 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -43.32 -40.72 3.71 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.111 . . . . 0.0 109.319 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -73.15 -41.53 63.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.101 . . . . 0.0 109.316 179.971 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 104' ' ' LEU . . . . . 0.426 ' N ' ' O ' ' A' ' 101' ' ' SER . 7.9 tp -59.15 -60.17 4.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 109.275 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 21.4 t-20 -41.16 -46.04 2.96 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.483 1.114 . . . . 0.0 109.335 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 106' ' ' ASN . . . . . 0.587 ' HB3' HG21 ' A' ' 30' ' ' THR . 1.4 m-20 -51.46 -60.28 3.31 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.489 1.118 . . . . 0.0 109.295 -179.974 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 107' ' ' PHE . . . . . . . . . . . . . 6.6 t80 -47.61 -43.87 26.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 111.03 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 108' ' ' GLN . . . . . 0.43 ' O ' ' N ' ' A' ' 111' ' ' GLN . 21.1 mt-30 -57.09 -64.88 0.73 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.549 1.155 . . . . 0.0 110.289 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -47.25 -25.64 1.0 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.565 1.166 . . . . 0.0 109.306 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 110' ' ' VAL . . . . . 0.89 HG22 ' HE2' ' A' ' 34' ' ' LYS . 25.0 t -83.08 -41.16 16.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.465 1.103 . . . . 0.0 109.291 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 111' ' ' GLN . . . . . 0.43 ' N ' ' O ' ' A' ' 108' ' ' GLN . 1.9 pt20 -56.69 -38.07 71.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 0.0 110.323 -179.952 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 1.6 tmm_? -70.7 -59.69 2.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.571 1.169 . . . . 0.0 110.316 179.943 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -49.26 -46.32 46.07 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.493 1.121 . . . . 0.0 110.278 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 114' ' ' VAL . . . . . 0.838 HG23 ' O ' ' A' ' 110' ' ' VAL . 71.3 t -54.2 -48.21 66.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.343 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 25.4 m -56.75 -40.37 75.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 109.978 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -72.87 -34.54 66.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.474 1.109 . . . . 0.0 110.286 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 9.2 mmtm -65.14 -42.44 93.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.449 1.093 . . . . 0.0 109.298 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 3.6 mm-40 . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 0.0 110.307 -179.989 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 11' ' ' ASP . . . . . 0.406 ' O ' ' C ' ' A' ' 12' ' ' PHE . 4.0 t70 . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 12' ' ' PHE . . . . . 0.663 ' CE2' HD22 ' A' ' 74' ' ' LEU . 22.6 t80 -36.86 -46.61 0.63 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 110.969 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 13' ' ' SER . . . . . 0.409 ' O ' ' C ' ' A' ' 14' ' ' SER . 0.1 OUTLIER -63.82 -68.86 0.31 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.122 . . . . 0.0 109.974 -179.931 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 14' ' ' SER . . . . . 0.409 ' C ' ' O ' ' A' ' 13' ' ' SER . 37.1 m -38.82 -45.23 1.13 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 109.987 179.958 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 15' ' ' ILE . . . . . 0.51 HG23 HD22 ' A' ' 70' ' ' LEU . 20.1 mt -67.02 -66.1 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 109.298 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 16' ' ' ILE . . . . . 0.702 HG12 HD11 ' A' ' 74' ' ' LEU . 0.6 OUTLIER -37.9 -62.91 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.5 1.125 . . . . 0.0 109.312 179.962 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 17' ' ' GLN . . . . . 0.411 ' C ' ' O ' ' A' ' 16' ' ' ILE . 29.1 mt-30 -37.85 -48.45 1.13 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 0.0 110.307 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 57.3 m -64.67 -44.09 91.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 110.397 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 19' ' ' CYS . . . . . 0.459 ' N ' ' O ' ' A' ' 16' ' ' ILE . 24.7 m -53.19 -62.35 1.71 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.124 . . . . 0.0 108.291 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 46.8 t -46.19 -58.76 3.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 109.999 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -49.91 -58.0 9.12 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.469 1.106 . . . . 0.0 110.996 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 97.2 m-20 -43.35 -56.81 3.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.48 0.753 . . . . 0.0 109.286 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 23' ' ' ILE . . . . . 0.487 HD11 ' HB2' ' A' ' 100' ' ' PHE . 43.3 mt -43.31 -60.53 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 2.6 mm-40 -42.3 -62.2 1.01 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 110.307 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 25' ' ' ARG . . . . . 0.421 ' HB3' HD13 ' A' ' 63' ' ' LEU . 1.7 mpt_? -46.77 -53.65 11.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 110.321 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.872 ' HA ' HG23 ' A' ' 60' ' ' THR . 91.2 mt -46.38 -54.6 1.98 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.449 1.093 . . . . 0.0 109.303 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 9.0 t -64.99 -32.72 74.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.129 . . . . 0.0 110.024 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 28' ' ' GLN . . . . . 0.435 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 4.6 mt-30 -64.82 -68.22 0.38 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.523 1.139 . . . . 0.0 110.296 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.528 ' HB3' ' OG1' ' A' ' 60' ' ' THR . . . -47.9 -42.97 28.34 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 109.273 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 30' ' ' THR . . . . . 0.437 HG22 ' CE ' ' A' ' 34' ' ' LYS . 1.8 m -59.97 -32.41 70.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.135 . . . . 0.0 110.379 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 31' ' ' ALA . . . . . 0.435 ' HB3' ' O ' ' A' ' 28' ' ' GLN . . . -68.49 -42.95 77.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 109.305 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 32' ' ' GLN . . . . . 0.569 ' HA ' ' NE2' ' A' ' 32' ' ' GLN . 0.4 OUTLIER -60.58 -50.95 71.47 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.544 1.153 . . . . 0.0 110.279 179.986 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.64 HG22 ' CE ' ' A' ' 37' ' ' MET . 5.2 mt -49.49 -36.61 10.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.12 . . . . 0.0 109.301 -179.966 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 34' ' ' LYS . . . . . 0.663 ' HE2' HG21 ' A' ' 110' ' ' VAL . 23.0 mtmt -74.11 -31.2 62.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.55 1.156 . . . . 0.0 109.292 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 35' ' ' ASN . . . . . 0.429 ' N ' ' O ' ' A' ' 32' ' ' GLN . 2.4 t-20 -76.37 -44.98 33.92 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.513 1.133 . . . . 0.0 109.304 -179.947 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.469 ' HB2' HD21 ' A' ' 53' ' ' LEU . 8.3 mt -72.41 -13.58 61.49 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.46 1.1 . . . . 0.0 109.313 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 37' ' ' MET . . . . . 0.64 ' CE ' HG22 ' A' ' 33' ' ' ILE . 2.4 ttm -65.64 -65.12 0.72 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 0.0 110.981 179.996 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.989 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 52' ' ' ASN . . . . . 0.443 ' O ' HD12 ' A' ' 56' ' ' LEU . 4.6 t-20 . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 53' ' ' LEU . . . . . 0.469 HD21 ' HB2' ' A' ' 36' ' ' LEU . 18.5 mt -52.27 -64.48 0.8 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.148 . . . . 0.0 109.307 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 5.2 mt-30 -45.44 -64.62 0.68 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.435 1.085 . . . . 0.0 110.327 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -42.47 -52.95 4.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 0.0 110.313 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 56' ' ' LEU . . . . . 0.443 HD12 ' O ' ' A' ' 52' ' ' ASN . 4.1 mt -52.39 -46.18 66.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.138 . . . . 0.0 109.282 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 32.0 mt-30 -61.59 -62.87 1.51 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.466 1.104 . . . . 0.0 110.267 -179.972 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 3.2 t-160 -42.09 -62.1 1.01 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.568 1.168 . . . . 0.0 109.61 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 4.2 t -41.54 -52.42 3.71 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 110.01 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 60' ' ' THR . . . . . 0.872 HG23 ' HA ' ' A' ' 26' ' ' ILE . 99.3 m -62.51 -41.03 98.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 110.395 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 3.0 t-20 -49.55 -64.27 0.86 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.135 . . . . 0.0 109.3 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 62' ' ' GLN . . . . . 0.429 ' O ' ' C ' ' A' ' 63' ' ' LEU . 2.0 mt-30 -51.81 -58.37 6.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.528 1.142 . . . . 0.0 110.274 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 63' ' ' LEU . . . . . 0.429 ' C ' ' O ' ' A' ' 62' ' ' GLN . 10.4 mt -38.38 -53.41 1.52 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.124 . . . . 0.0 109.331 -180.0 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -57.89 -50.92 71.7 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.519 1.137 . . . . 0.0 109.29 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 9.8 mtmt -47.1 -44.22 21.08 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.115 . . . . 0.0 109.341 179.939 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 47.3 mt-10 -67.3 -48.31 68.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 0.0 110.303 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 1.5 m -43.92 -58.9 2.52 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.459 1.099 . . . . 0.0 110.4 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 55.1 t30 -54.17 -56.95 13.26 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 109.248 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 5.9 mm-40 -51.35 -36.71 44.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 110.258 -179.965 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 70' ' ' LEU . . . . . 0.516 ' CD2' ' OE2' ' A' ' 73' ' ' GLU . 28.6 mt -71.58 -51.56 22.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.301 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 71' ' ' LEU . . . . . 0.696 HD13 ' CE ' ' A' ' 97' ' ' MET . 56.2 mt -55.16 -19.14 6.99 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.469 1.106 . . . . 0.0 109.339 179.953 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 5.1 mtpp -83.74 -48.24 10.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.46 1.1 . . . . 0.0 109.272 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 73' ' ' GLU . . . . . 0.516 ' OE2' ' CD2' ' A' ' 70' ' ' LEU . 2.8 pt-20 -65.09 -29.96 70.87 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.536 1.147 . . . . 0.0 110.318 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 74' ' ' LEU . . . . . 0.702 HD11 HG12 ' A' ' 16' ' ' ILE . 1.6 mt -58.26 -69.98 0.16 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 109.325 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -50.11 -29.11 14.48 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.505 1.128 . . . . 0.0 111.0 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -61.5 -38.44 87.33 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.494 0.761 . . . . 0.0 109.998 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 77' ' ' LEU . . . . . 0.427 HD11 HD12 ' A' ' 15' ' ' ILE . 55.4 mt -51.59 156.84 2.06 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 0.0 109.278 -179.951 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 -178.97 4.55 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.453 1.765 . . . . 0.0 110.976 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.1 mt -113.12 150.36 42.84 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.12 . . . . 0.0 109.288 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 167.14 27.7 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.513 1.796 . . . . 0.0 111.006 179.965 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.6 -32.69 71.57 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.496 1.122 . . . . 0.0 109.321 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -82.99 131.98 35.16 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.121 . . . . 0.0 110.005 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 90.4 m -71.42 -29.44 64.91 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.477 1.111 . . . . 0.0 110.411 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 84' ' ' SER . . . . . 0.48 ' O ' ' CG ' ' A' ' 88' ' ' GLN . 48.7 m -57.74 -29.32 64.68 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.483 1.114 . . . . 0.0 109.983 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 50.2 mm-40 -88.68 -31.11 18.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 110.329 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 81.2 mt-30 -53.45 -63.45 1.14 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 110.316 179.955 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 87' ' ' ARG . . . . . 0.425 ' CG ' ' N ' ' A' ' 88' ' ' GLN . 3.2 ptm180 -58.29 -50.81 72.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.133 . . . . 0.0 110.254 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 88' ' ' GLN . . . . . 0.48 ' CG ' ' O ' ' A' ' 84' ' ' SER . 57.8 mm-40 -49.83 -32.9 15.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 110.326 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 89' ' ' GLN . . . . . 0.447 ' HG2' ' CZ ' ' A' ' 12' ' ' PHE . 3.1 mt-30 -68.33 -68.05 0.42 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.106 . . . . 0.0 110.294 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 4.3 ptm85 -53.51 -38.75 64.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.456 1.097 . . . . 0.0 110.326 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 63.8 mt -56.96 -49.47 75.59 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.508 1.13 . . . . 0.0 109.247 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 92' ' ' GLN . . . . . 0.632 ' O ' HD12 ' A' ' 96' ' ' LEU . 12.3 mm100 -54.99 -53.94 49.29 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 110.298 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.49 -50.17 70.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 109.333 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 11.3 mm-40 -47.48 -54.36 11.72 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.119 . . . . 0.0 110.291 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.15 -48.62 80.97 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.132 . . . . 0.0 110.318 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 96' ' ' LEU . . . . . 0.639 HD11 HD13 ' A' ' 16' ' ' ILE . 1.1 mt -53.5 -45.72 69.79 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.474 1.109 . . . . 0.0 109.329 179.996 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 97' ' ' MET . . . . . 0.696 ' CE ' HD13 ' A' ' 71' ' ' LEU . 0.8 OUTLIER -57.95 -40.82 81.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.551 1.157 . . . . 0.0 111.038 179.99 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -71.4 -55.43 7.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 0.0 109.278 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 65.2 m-20 -50.11 -47.8 53.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 109.269 -179.967 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 100' ' ' PHE . . . . . 0.487 ' HB2' HD11 ' A' ' 23' ' ' ILE . 10.5 t80 -58.28 -41.67 84.85 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.098 . . . . 0.0 110.976 -179.952 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 101' ' ' SER . . . . . 0.414 ' O ' ' N ' ' A' ' 104' ' ' LEU . 0.1 OUTLIER -59.26 -58.86 6.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.559 1.162 . . . . 0.0 109.979 -179.992 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -45.82 -38.56 7.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 109.322 -179.953 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -75.2 -37.91 60.99 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.464 1.102 . . . . 0.0 109.304 179.948 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 104' ' ' LEU . . . . . 0.414 ' N ' ' O ' ' A' ' 101' ' ' SER . 8.9 tp -64.54 -61.58 2.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 1.098 . . . . 0.0 109.335 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 45.4 t-20 -40.28 -39.66 0.99 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 109.329 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 106' ' ' ASN . . . . . 0.427 ' HB3' HG21 ' A' ' 30' ' ' THR . 1.3 m-20 -57.84 -61.79 2.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.111 . . . . 0.0 109.288 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 107' ' ' PHE . . . . . 0.447 ' O ' ' N ' ' A' ' 111' ' ' GLN . 4.8 t80 -46.95 -45.46 20.76 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 110.993 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 108' ' ' GLN . . . . . 0.445 ' O ' ' N ' ' A' ' 111' ' ' GLN . 13.3 mt-30 -55.19 -63.91 1.01 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.125 . . . . 0.0 110.302 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -48.61 -25.36 1.71 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.474 1.109 . . . . 0.0 109.293 179.954 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 110' ' ' VAL . . . . . 0.663 HG21 ' HE2' ' A' ' 34' ' ' LYS . 33.4 t -84.92 -35.84 10.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 0.0 109.323 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 111' ' ' GLN . . . . . 0.447 ' N ' ' O ' ' A' ' 107' ' ' PHE . 2.1 pt20 -68.11 -35.08 77.55 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.111 . . . . 0.0 110.267 -179.957 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.24 -22.12 45.24 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 110.32 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -85.88 -23.25 27.13 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.525 1.141 . . . . 0.0 110.274 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 114' ' ' VAL . . . . . . . . . . . . . 5.7 t -79.85 -56.27 7.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.137 . . . . 0.0 109.352 179.948 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 27.5 m -47.92 -29.64 3.53 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 0.0 110.023 179.991 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 1.7 tt0 -80.44 -36.14 34.04 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.548 1.155 . . . . 0.0 110.303 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.63 -42.43 74.31 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.437 1.085 . . . . 0.0 109.308 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 5.4 mm-40 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 110.299 -179.996 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 11' ' ' ASP . . . . . 0.436 ' O ' ' N ' ' A' ' 14' ' ' SER . 5.6 m-20 . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.276 -0.639 . . . . 0.0 109.276 . . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 12' ' ' PHE . . . . . 0.715 ' CE2' HD22 ' A' ' 74' ' ' LEU . 14.9 t80 -35.37 -60.09 0.51 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.523 1.14 . . . . 0.0 110.978 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -55.42 -43.58 75.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.973 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 14' ' ' SER . . . . . 0.436 ' N ' ' O ' ' A' ' 11' ' ' ASP . 68.5 m -59.46 -30.98 68.9 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.499 1.124 . . . . 0.0 109.984 -179.966 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 15' ' ' ILE . . . . . 0.874 HG23 HD22 ' A' ' 70' ' ' LEU . 27.6 mt -84.66 -33.72 8.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 109.347 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 16' ' ' ILE . . . . . 0.687 HD11 ' CE1' ' A' ' 12' ' ' PHE . 3.1 mm -59.26 -68.84 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.452 1.095 . . . . 0.0 109.28 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 17' ' ' GLN . . . . . 0.422 ' C ' ' O ' ' A' ' 16' ' ' ILE . 0.0 OUTLIER -37.26 -54.15 1.05 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 110.322 -179.984 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 18' ' ' THR . . . . . 0.465 ' HB ' HD13 ' A' ' 70' ' ' LEU . 11.6 m -55.86 -44.43 78.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 110.385 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 19' ' ' CYS . . . . . 0.447 ' N ' ' O ' ' A' ' 16' ' ' ILE . 53.2 m -56.72 -61.92 2.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 0.0 108.277 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 9.4 p -45.04 -48.63 11.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 110.024 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -54.82 -56.67 21.57 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.462 1.102 . . . . 0.0 111.032 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 22' ' ' ASN . . . . . 0.425 ' HA ' HD22 ' A' ' 63' ' ' LEU . 24.4 m-80 -44.47 -58.52 2.92 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.51 0.771 . . . . 0.0 109.272 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 43.3 mt -46.76 -63.51 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.554 1.159 . . . . 0.0 109.319 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 24' ' ' GLN . . . . . 0.464 ' O ' ' NE2' ' A' ' 28' ' ' GLN . 3.6 mt-30 -38.83 -63.88 0.49 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 110.271 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 25' ' ' ARG . . . . . 0.55 ' HB3' HD13 ' A' ' 63' ' ' LEU . 0.0 OUTLIER -48.15 -65.11 0.62 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 0.0 110.276 -179.97 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.817 ' HA ' HG23 ' A' ' 60' ' ' THR . 13.9 mt -38.72 -59.44 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.311 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 10.0 t -57.07 -47.37 81.16 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.472 1.107 . . . . 0.0 109.974 -179.959 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 28' ' ' GLN . . . . . 0.464 ' NE2' ' O ' ' A' ' 24' ' ' GLN . 0.5 OUTLIER -58.36 -64.72 0.82 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.46 1.1 . . . . 0.0 110.29 179.996 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.466 ' HA ' HD22 ' A' ' 56' ' ' LEU . . . -46.75 -42.28 16.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.343 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 30' ' ' THR . . . . . 0.843 HG21 ' HB3' ' A' ' 106' ' ' ASN . 2.2 m -59.94 -30.46 69.08 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.544 1.152 . . . . 0.0 110.39 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 31' ' ' ALA . . . . . 0.46 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -76.59 -37.22 56.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 109.336 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 32' ' ' GLN . . . . . 0.456 ' HB3' ' CD1' ' A' ' 56' ' ' LEU . 2.1 mt-30 -60.97 -41.93 97.34 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.54 1.15 . . . . 0.0 110.276 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.668 HG22 ' CE ' ' A' ' 37' ' ' MET . 5.8 mt -59.88 -44.23 93.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.453 1.096 . . . . 0.0 109.287 179.979 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 34' ' ' LYS . . . . . 0.932 ' HE2' HG22 ' A' ' 110' ' ' VAL . 21.5 mttm -70.07 -43.14 71.77 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.507 1.129 . . . . 0.0 109.282 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 25.2 m-20 -63.28 -46.08 88.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.143 . . . . 0.0 109.304 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.562 ' CB ' HD21 ' A' ' 53' ' ' LEU . 21.0 mt -69.64 -39.45 77.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.099 . . . . 0.0 109.286 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 37' ' ' MET . . . . . 0.668 ' CE ' HG22 ' A' ' 33' ' ' ILE . 3.1 ttm -36.93 -53.63 0.95 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 110.976 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 109.986 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 52' ' ' ASN . . . . . 0.414 ' O ' ' C ' ' A' ' 53' ' ' LEU . 2.6 t-20 . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.334 -0.617 . . . . 0.0 109.334 . . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 53' ' ' LEU . . . . . 0.562 HD21 ' CB ' ' A' ' 36' ' ' LEU . 22.3 mt -39.46 -66.65 0.27 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 179.961 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 54' ' ' GLN . . . . . 0.614 ' O ' ' CE1' ' A' ' 58' ' ' HIS . 49.5 mt-30 -42.59 -65.81 0.43 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.442 1.089 . . . . 0.0 110.304 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 55' ' ' GLN . . . . . 0.612 ' HA ' ' CD2' ' A' ' 58' ' ' HIS . 0.2 OUTLIER -48.88 -51.73 28.29 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.422 1.076 . . . . 0.0 110.309 179.994 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 56' ' ' LEU . . . . . 0.469 ' HB3' ' CD1' ' A' ' 33' ' ' ILE . 15.5 mt -45.2 -29.34 0.94 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.484 1.115 . . . . 0.0 109.312 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 22.0 mt-30 -79.03 -73.35 0.34 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 110.304 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 58' ' ' HIS . . . . . 0.614 ' CE1' ' O ' ' A' ' 54' ' ' GLN . 0.0 OUTLIER -57.28 -58.14 9.53 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.459 1.1 . . . . 0.0 109.609 179.989 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 59' ' ' SER . . . . . 0.502 ' N ' ' O ' ' A' ' 55' ' ' GLN . 6.0 t -35.29 -47.56 0.42 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.12 . . . . 0.0 110.012 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 60' ' ' THR . . . . . 0.817 HG23 ' HA ' ' A' ' 26' ' ' ILE . 94.6 m -67.56 -50.49 58.3 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 110.388 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 61' ' ' ASN . . . . . 0.419 ' N ' ' O ' ' A' ' 58' ' ' HIS . 0.2 OUTLIER -40.9 -53.69 2.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 109.312 -179.956 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 62' ' ' GLN . . . . . 0.439 ' O ' ' N ' ' A' ' 65' ' ' LYS . 4.4 mm-40 -54.86 -62.12 1.87 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 110.332 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 63' ' ' LEU . . . . . 0.55 HD13 ' HB3' ' A' ' 25' ' ' ARG . 5.8 mt -39.04 -48.19 1.6 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.124 . . . . 0.0 109.275 179.979 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -56.47 -50.81 70.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.11 . . . . 0.0 109.295 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 65' ' ' LYS . . . . . 0.439 ' N ' ' O ' ' A' ' 62' ' ' GLN . 8.5 mtmt -47.52 -42.93 24.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.452 1.095 . . . . 0.0 109.284 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -65.82 -41.34 91.93 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 110.298 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 67' ' ' THR . . . . . 0.453 HG21 ' CD1' ' A' ' 100' ' ' PHE . 0.7 OUTLIER -53.11 -57.64 9.73 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.471 1.107 . . . . 0.0 110.427 179.979 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 1.9 t30 -52.02 -58.26 7.05 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.125 . . . . 0.0 109.299 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 3.8 mm-40 -50.25 -43.93 53.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.548 1.155 . . . . 0.0 110.29 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 70' ' ' LEU . . . . . 0.874 HD22 HG23 ' A' ' 15' ' ' ILE . 21.2 mt -62.8 -51.93 65.16 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.462 1.101 . . . . 0.0 109.297 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 71' ' ' LEU . . . . . 0.531 HD13 ' SD ' ' A' ' 97' ' ' MET . 35.4 mt -52.39 -35.89 52.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 109.265 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 4.3 mtpt -60.43 -47.91 84.06 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 109.271 -179.945 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 73' ' ' GLU . . . . . 0.762 ' HB2' HD13 ' A' ' 15' ' ' ILE . 8.9 mt-10 -60.15 -53.72 54.44 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.488 1.117 . . . . 0.0 110.303 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 74' ' ' LEU . . . . . 0.715 HD22 ' CE2' ' A' ' 12' ' ' PHE . 6.7 mt -42.46 -54.3 3.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 109.309 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -69.44 -26.03 74.92 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.444 1.09 . . . . 0.0 111.021 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 76' ' ' SER . . . . . 0.444 ' N ' ' O ' ' A' ' 73' ' ' GLU . 0.3 OUTLIER -67.63 -38.32 83.72 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.501 0.765 . . . . 0.0 109.976 -179.985 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 77' ' ' LEU . . . . . 0.402 HD11 HD12 ' A' ' 15' ' ' ILE . 62.5 mt -51.96 153.96 4.16 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.29 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.05 -162.54 0.15 Allowed 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.462 1.769 . . . . 0.0 110.973 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.5 mt -128.77 143.44 48.54 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.462 1.101 . . . . 0.0 109.305 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 158.67 41.92 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.507 1.793 . . . . 0.0 111.018 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -63.62 -29.8 71.0 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.471 1.107 . . . . 0.0 109.259 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -87.49 134.26 33.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.45 1.094 . . . . 0.0 109.988 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 99.7 m -70.53 -43.66 69.13 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.111 . . . . 0.0 110.39 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 56.3 m -40.45 -38.19 0.8 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.495 1.122 . . . . 0.0 109.981 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 10.9 mm-40 -79.64 -43.49 22.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 0.0 110.28 179.952 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 32.7 mt-30 -48.77 -39.51 25.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 110.297 -179.956 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 17.0 mmm180 -70.0 -64.04 0.96 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.482 1.114 . . . . 0.0 110.307 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 4.0 mt-30 -42.88 -33.82 0.84 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 110.286 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 89' ' ' GLN . . . . . 0.402 ' HG2' ' CE2' ' A' ' 12' ' ' PHE . 32.0 mt-30 -65.71 -69.34 0.3 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.44 1.087 . . . . 0.0 110.336 179.959 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 6.6 ptm180 -56.74 -35.09 68.18 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.544 1.152 . . . . 0.0 110.329 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 14.8 mt -55.76 -54.89 38.82 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.502 1.126 . . . . 0.0 109.306 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 92' ' ' GLN . . . . . 0.747 ' O ' HD12 ' A' ' 96' ' ' LEU . 14.0 mm100 -55.7 -48.63 74.79 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.52 1.138 . . . . 0.0 110.268 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -60.76 -58.68 7.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 109.277 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 34.5 mm-40 -38.67 -51.89 1.66 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.429 1.081 . . . . 0.0 110.261 -179.933 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 3.1 mmt85 -65.88 -60.23 3.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.459 1.099 . . . . 0.0 110.24 -179.943 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 96' ' ' LEU . . . . . 0.747 HD12 ' O ' ' A' ' 92' ' ' GLN . 1.3 mt -43.8 -40.08 4.18 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 0.0 109.318 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 97' ' ' MET . . . . . 0.531 ' SD ' HD13 ' A' ' 71' ' ' LEU . 68.3 mmm -63.45 -46.39 86.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.535 1.147 . . . . 0.0 111.016 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -72.42 -30.43 64.62 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 0.0 109.323 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 84.5 m-20 -69.64 -57.85 4.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 109.308 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 100' ' ' PHE . . . . . 0.453 ' CD1' HG21 ' A' ' 67' ' ' THR . 23.9 t80 -51.3 -35.33 37.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 110.996 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -63.66 -56.35 16.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.531 1.144 . . . . 0.0 110.0 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -49.66 -42.02 44.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 109.292 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -71.88 -32.19 67.18 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 109.282 -179.961 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 12.0 tp -65.99 -60.5 2.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.353 179.932 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 53.3 t30 -43.0 -46.15 5.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 109.319 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 106' ' ' ASN . . . . . 0.843 ' HB3' HG21 ' A' ' 30' ' ' THR . 1.3 t-20 -47.35 -64.27 0.83 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.471 1.107 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 107' ' ' PHE . . . . . 0.445 ' O ' ' N ' ' A' ' 111' ' ' GLN . 7.8 t80 -44.16 -49.79 8.93 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.488 1.117 . . . . 0.0 110.979 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 12.2 mt-30 -53.24 -60.4 3.35 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.498 1.124 . . . . 0.0 110.294 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -53.81 -20.99 6.53 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.137 . . . . 0.0 109.338 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 110' ' ' VAL . . . . . 0.932 HG22 ' HE2' ' A' ' 34' ' ' LYS . 50.2 t -89.95 -27.72 5.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.486 1.116 . . . . 0.0 109.328 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 111' ' ' GLN . . . . . 0.445 ' N ' ' O ' ' A' ' 107' ' ' PHE . 2.0 pt20 -75.05 -33.71 61.76 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.471 1.107 . . . . 0.0 110.304 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -76.86 -31.44 56.83 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.493 1.121 . . . . 0.0 110.308 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.43 -34.19 54.71 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.513 1.133 . . . . 0.0 110.32 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 114' ' ' VAL . . . . . 0.836 HG23 ' O ' ' A' ' 110' ' ' VAL . 48.0 t -67.63 -61.24 1.78 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 0.0 109.273 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 1.4 p -49.88 -27.05 4.66 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.548 1.155 . . . . 0.0 110.013 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -80.43 -36.02 34.24 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 110.311 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -66.62 -34.08 77.08 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.13 . . . . 0.0 109.343 179.959 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 10.5 mm-40 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 0.0 110.306 179.987 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.98 0 N-CA-C 111.005 -0.838 . . . . 0.0 111.005 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 16.4 p -68.56 130.54 43.15 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 0.763 . . . . 0.0 110.024 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 16.6 m -150.25 100.85 2.94 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 109.97 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 143.55 -178.78 21.47 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.482 1.114 . . . . 0.0 111.036 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 19.8 p -174.16 104.68 0.11 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 0.772 . . . . 0.0 109.985 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 47.0 p -170.69 -58.26 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 110.018 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -51.23 -77.0 0.15 Allowed Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.53 1.144 . . . . 0.0 111.021 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 4.0 mt-30 66.74 80.53 0.22 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 0.77 . . . . 0.0 110.313 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -156.44 158.2 36.87 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.515 1.135 . . . . 0.0 109.325 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.422 ' O ' HD11 ' A' ' 15' ' ' ILE . 19.1 mtt85 -70.72 65.85 0.33 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 110.283 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -80.26 153.52 28.44 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.518 1.136 . . . . 0.0 109.296 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' PHE . . . . . 0.702 ' CD2' ' CD2' ' A' ' 74' ' ' LEU . 32.7 t80 -45.57 -45.07 13.35 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.52 1.138 . . . . 0.0 111.0 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -69.74 -32.64 71.29 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.46 1.1 . . . . 0.0 110.028 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 45.1 m -73.38 -37.56 65.97 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.113 . . . . 0.0 109.997 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' ILE . . . . . 0.537 HD12 HD11 ' A' ' 77' ' ' LEU . 45.4 mt -75.35 -51.16 21.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.538 1.149 . . . . 0.0 109.273 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 16' ' ' ILE . . . . . 0.904 HD13 HD11 ' A' ' 96' ' ' LEU . 0.4 OUTLIER -46.14 -66.35 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.494 1.121 . . . . 0.0 109.282 -179.997 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 15.4 mt-30 -40.3 -47.51 2.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.0 110.295 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 27.4 m -62.67 -46.02 90.09 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.516 1.135 . . . . 0.0 110.387 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 28.5 m -56.38 -52.11 65.81 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.112 . . . . 0.0 108.252 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 18.0 t -49.25 -55.13 13.61 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.461 1.101 . . . . 0.0 109.964 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -50.37 -59.16 7.99 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.524 1.14 . . . . 0.0 111.03 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 22' ' ' ASN . . . . . 0.501 ' OD1' ' CD2' ' A' ' 63' ' ' LEU . 58.3 m-20 -41.16 -56.07 2.46 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 0.755 . . . . 0.0 109.277 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 23' ' ' ILE . . . . . 0.512 ' HA ' HD12 ' A' ' 26' ' ' ILE . 54.1 mt -45.33 -60.58 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.111 . . . . 0.0 109.27 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 36.6 mm-40 -41.97 -61.68 1.08 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 0.0 110.275 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 25' ' ' ARG . . . . . 0.56 ' HB3' HD13 ' A' ' 63' ' ' LEU . 2.7 mpt_? -46.95 -58.31 4.09 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.463 1.102 . . . . 0.0 110.287 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.877 ' HA ' HG23 ' A' ' 60' ' ' THR . 17.7 mt -43.49 -49.94 1.47 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.548 1.155 . . . . 0.0 109.303 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -68.52 -31.87 71.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.992 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 28' ' ' GLN . . . . . 0.448 ' N ' ' O ' ' A' ' 25' ' ' ARG . 9.2 mt-30 -66.55 -65.61 0.66 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 110.33 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.624 ' HB3' ' OG1' ' A' ' 60' ' ' THR . . . -47.68 -41.92 23.66 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.538 1.149 . . . . 0.0 109.27 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 30' ' ' THR . . . . . 0.676 HG23 HG21 ' A' ' 110' ' ' VAL . 1.8 m -59.4 -29.55 67.81 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 0.0 110.395 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.422 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -77.88 -38.11 46.61 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.436 1.085 . . . . 0.0 109.255 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 32' ' ' GLN . . . . . 0.74 ' HB3' HD13 ' A' ' 56' ' ' LEU . 1.2 mt-30 -62.34 -39.36 92.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.49 1.118 . . . . 0.0 110.341 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.603 HG22 ' CE ' ' A' ' 37' ' ' MET . 2.6 mt -62.3 -42.27 94.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.538 1.149 . . . . 0.0 109.324 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 34' ' ' LYS . . . . . 0.842 ' HE2' HG22 ' A' ' 110' ' ' VAL . 19.5 mttm -70.7 -43.76 68.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 0.0 109.283 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 18.0 m-80 -64.95 -44.42 89.49 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.521 1.138 . . . . 0.0 109.262 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.453 HD13 ' HB3' ' A' ' 52' ' ' ASN . 53.7 mt -70.85 -28.54 64.67 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.115 . . . . 0.0 109.313 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 37' ' ' MET . . . . . 0.603 ' CE ' HG22 ' A' ' 33' ' ' ILE . 2.8 ttm -50.48 -66.67 0.35 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 111.025 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 38' ' ' SER . . . . . 0.461 ' O ' ' N ' ' A' ' 41' ' ' GLY . 0.3 OUTLIER -47.65 -48.85 28.7 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.99 -179.977 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -40.25 -50.81 2.74 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.443 1.089 . . . . 0.0 110.286 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 0.813 HD11 HD11 ' A' ' 53' ' ' LEU . 1.3 mt -60.91 -41.72 96.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.452 1.095 . . . . 0.0 109.276 -179.96 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 41' ' ' GLY . . . . . 0.461 ' N ' ' O ' ' A' ' 38' ' ' SER . . . -67.53 66.86 0.27 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.474 1.109 . . . . 0.0 110.996 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 42' ' ' THR . . . . . 0.443 ' N ' ' O ' ' A' ' 40' ' ' LEU . 7.3 p -142.77 46.43 1.57 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.467 0.745 . . . . 0.0 110.428 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 74.54 -59.4 0.55 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.311 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -101.58 177.25 4.97 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 110.29 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 29.6 p30 -139.58 167.77 21.33 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.272 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -140.71 131.5 25.82 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.113 . . . . 0.0 109.976 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 34.6 m -62.11 -28.81 69.89 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.474 1.109 . . . . 0.0 109.979 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 5.8 mmtt -58.0 -28.47 64.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.117 . . . . 0.0 109.348 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.58 ' N ' HD23 ' A' ' 49' ' ' LEU . 0.2 OUTLIER -86.49 -61.23 1.79 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 109.302 -179.982 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 54.2 mt-30 -39.31 -41.82 0.95 Allowed 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.474 1.109 . . . . 0.0 110.276 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -67.99 -45.34 74.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 110.278 -179.967 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 52' ' ' ASN . . . . . 0.454 ' N ' ' O ' ' A' ' 49' ' ' LEU . 1.2 t-20 -53.6 -47.27 70.34 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.548 1.155 . . . . 0.0 109.305 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 53' ' ' LEU . . . . . 0.813 HD11 HD11 ' A' ' 40' ' ' LEU . 50.2 mt -49.58 -67.92 0.22 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.557 1.161 . . . . 0.0 109.271 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 54' ' ' GLN . . . . . 0.419 ' O ' ' N ' ' A' ' 57' ' ' GLN . 93.4 mt-30 -43.36 -61.35 1.38 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.108 . . . . 0.0 110.242 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -44.08 -46.41 8.56 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.46 1.1 . . . . 0.0 110.304 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.74 HD13 ' HB3' ' A' ' 32' ' ' GLN . 6.7 mt -67.3 -35.98 80.57 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.124 . . . . 0.0 109.288 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 57' ' ' GLN . . . . . 0.419 ' N ' ' O ' ' A' ' 54' ' ' GLN . 7.7 mt-30 -67.36 -66.3 0.58 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.548 1.155 . . . . 0.0 110.295 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 57.8 t60 -44.4 -59.73 2.27 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 109.583 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 6.1 t -38.94 -60.49 0.85 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 110.003 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 60' ' ' THR . . . . . 0.877 HG23 ' HA ' ' A' ' 26' ' ' ILE . 25.3 m -54.67 -44.68 73.52 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.511 1.132 . . . . 0.0 110.365 -179.951 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 4.8 t30 -44.96 -65.67 0.5 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 109.304 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 62' ' ' GLN . . . . . 0.471 ' HA ' ' CE ' ' A' ' 65' ' ' LYS . 3.6 mt-30 -53.42 -53.05 56.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 110.31 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 63' ' ' LEU . . . . . 0.56 HD13 ' HB3' ' A' ' 25' ' ' ARG . 4.1 mt -39.45 -45.71 1.56 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.443 1.089 . . . . 0.0 109.343 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -67.12 -46.83 72.97 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 109.253 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 65' ' ' LYS . . . . . 0.471 ' CE ' ' HA ' ' A' ' 62' ' ' GLN . 0.6 OUTLIER -46.87 -41.22 15.42 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.5 1.125 . . . . 0.0 109.265 179.989 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 -70.83 -51.81 24.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.128 . . . . 0.0 110.321 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 1.7 m -43.87 -55.18 4.72 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 0.0 110.406 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -57.11 -40.84 77.86 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.456 1.098 . . . . 0.0 109.334 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -63.23 -44.87 94.02 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.474 1.109 . . . . 0.0 110.275 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.507 HD22 HG23 ' A' ' 15' ' ' ILE . 66.7 mt -66.01 -51.71 55.88 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 109.321 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 71' ' ' LEU . . . . . 0.747 HD13 ' SD ' ' A' ' 97' ' ' MET . 53.3 mt -49.63 -23.68 1.82 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 25.5 mttt -85.42 -41.42 15.44 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 109.29 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 73' ' ' GLU . . . . . 0.417 ' HG3' HD13 ' A' ' 15' ' ' ILE . 5.7 pt-20 -72.34 -24.25 61.27 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.516 1.135 . . . . 0.0 110.327 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 74' ' ' LEU . . . . . 0.702 ' CD2' ' CD2' ' A' ' 12' ' ' PHE . 0.5 OUTLIER -64.29 -67.41 0.43 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.128 . . . . 0.0 109.3 179.995 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -55.0 -25.71 39.21 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.505 1.128 . . . . 0.0 110.99 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -61.59 -40.31 94.34 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.542 0.789 . . . . 0.0 110.012 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 77' ' ' LEU . . . . . 0.537 HD11 HD12 ' A' ' 15' ' ' ILE . 54.2 mt -47.03 157.31 0.49 Allowed Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 0.0 109.31 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.9 -178.68 4.3 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.508 1.794 . . . . 0.0 111.023 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -117.48 148.84 43.68 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.121 . . . . 0.0 109.273 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 167.23 27.5 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.532 1.806 . . . . 0.0 110.978 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -68.79 -32.91 72.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 109.321 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 2.1 m -82.29 137.47 34.82 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.108 . . . . 0.0 109.979 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 40.1 m -78.55 -19.48 52.75 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.549 1.156 . . . . 0.0 110.409 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -65.19 -41.35 94.65 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.525 1.141 . . . . 0.0 110.016 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 56.7 mm-40 -77.01 -23.42 52.21 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.475 1.109 . . . . 0.0 110.327 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 70.7 mt-30 -63.62 -51.26 66.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.424 1.077 . . . . 0.0 110.327 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.72 -53.29 49.52 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.473 1.108 . . . . 0.0 110.331 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 84.8 mm-40 -50.14 -29.48 9.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 0.0 110.282 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 18.7 mt-30 -71.61 -65.85 0.71 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.475 1.109 . . . . 0.0 110.285 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 19.1 ptp180 -57.24 -39.56 75.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.487 1.117 . . . . 0.0 110.278 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 52.5 mt -54.23 -47.29 72.35 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 109.303 -179.969 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 8.8 mm100 -61.09 -51.98 66.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.145 . . . . 0.0 110.339 179.938 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 93' ' ' LYS . . . . . 0.52 ' HG3' HD13 ' A' ' 74' ' ' LEU . 0.8 OUTLIER -56.07 -45.68 79.25 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.137 . . . . 0.0 109.321 179.997 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 23.3 mm-40 -46.77 -50.78 17.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.141 . . . . 0.0 110.31 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.13 -47.62 79.24 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.509 1.131 . . . . 0.0 110.302 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 96' ' ' LEU . . . . . 0.904 HD11 HD13 ' A' ' 16' ' ' ILE . 26.0 mt -48.29 -55.61 10.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.566 1.166 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 97' ' ' MET . . . . . 0.747 ' SD ' HD13 ' A' ' 71' ' ' LEU . 35.7 mmm -49.96 -49.15 51.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.46 1.1 . . . . 0.0 110.979 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -62.59 -60.84 2.95 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 109.314 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 99' ' ' ASP . . . . . 0.405 ' HB3' HD13 ' A' ' 23' ' ' ILE . 2.5 m-20 -43.12 -57.35 2.96 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.492 1.12 . . . . 0.0 109.345 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 30.8 t80 -48.64 -44.21 37.2 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.521 1.138 . . . . 0.0 110.957 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 101' ' ' SER . . . . . 0.432 ' O ' ' N ' ' A' ' 104' ' ' LEU . 0.1 OUTLIER -58.7 -59.29 5.64 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 110.014 -179.988 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -43.37 -36.89 2.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 0.0 109.338 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -76.29 -42.67 44.56 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.556 1.16 . . . . 0.0 109.3 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 104' ' ' LEU . . . . . 0.432 ' N ' ' O ' ' A' ' 101' ' ' SER . 10.8 tp -56.09 -60.28 3.72 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.533 1.146 . . . . 0.0 109.253 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 32.9 t-20 -42.94 -48.07 5.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.35 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 106' ' ' ASN . . . . . 0.645 ' HB3' HG21 ' A' ' 30' ' ' THR . 1.0 OUTLIER -47.01 -58.67 3.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.452 1.095 . . . . 0.0 109.267 179.984 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 107' ' ' PHE . . . . . . . . . . . . . 6.5 t80 -51.66 -43.58 62.74 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.544 1.153 . . . . 0.0 110.987 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 108' ' ' GLN . . . . . 0.432 ' O ' ' N ' ' A' ' 111' ' ' GLN . 20.8 mt-30 -57.76 -65.71 0.59 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.527 1.142 . . . . 0.0 110.316 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -46.89 -25.32 0.75 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.307 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 110' ' ' VAL . . . . . 0.842 HG22 ' HE2' ' A' ' 34' ' ' LYS . 26.0 t -83.29 -41.83 17.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.476 1.11 . . . . 0.0 109.28 -179.945 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 111' ' ' GLN . . . . . 0.432 ' N ' ' O ' ' A' ' 108' ' ' GLN . 2.1 pt20 -55.72 -38.81 70.24 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 110.294 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.72 -57.24 11.68 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.486 1.116 . . . . 0.0 110.322 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -49.86 -45.48 50.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.12 . . . . 0.0 110.266 -179.946 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 114' ' ' VAL . . . . . 0.418 HG23 ' O ' ' A' ' 110' ' ' VAL . 73.8 t -59.96 -56.66 15.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 109.322 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -49.17 -39.0 27.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.13 . . . . 0.0 110.004 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -58.48 -47.72 83.12 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.494 1.121 . . . . 0.0 110.278 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 10.0 mmmt -58.49 -37.22 75.11 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 0.0 109.294 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 118' ' ' GLU . . . . . 0.52 ' O ' HD12 ' A' ' 122' ' ' ILE . 3.4 mm-40 -81.16 -17.07 51.05 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.441 1.088 . . . . 0.0 110.307 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -74.69 -44.16 51.49 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 109.3 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 2.1 mt-10 -66.27 -39.06 89.18 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 110.289 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 3.5 t -53.77 -60.0 3.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.097 . . . . 0.0 109.985 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 122' ' ' ILE . . . . . 0.52 HD12 ' O ' ' A' ' 118' ' ' GLU . 2.2 mp -70.32 -43.82 78.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 109.325 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 123' ' ' ALA . . . . . 0.423 ' O ' ' CB ' ' A' ' 124' ' ' ARG . . . 54.36 -90.55 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.472 1.107 . . . . 0.0 109.29 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 124' ' ' ARG . . . . . 0.451 ' N ' ' O ' ' A' ' 122' ' ' ILE . 3.1 tmm_? 78.27 89.31 0.06 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.526 1.141 . . . . 0.0 110.301 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -140.98 144.96 35.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 110.015 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . 62.86 97.39 0.01 OUTLIER Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.505 1.128 . . . . 0.0 110.993 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 153.95 42.45 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.5 1.789 . . . . 0.0 111.014 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 12.5 p -155.93 109.21 2.71 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.52 1.138 . . . . 0.0 109.966 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 12.1 m -139.07 158.95 43.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.449 1.093 . . . . 0.0 110.019 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.032 0 O-C-N 124.464 1.103 . . . . 0.0 110.981 -179.998 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.02 0 N-CA-C 110.995 -0.842 . . . . 0.0 110.995 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 2.4 t 64.05 161.35 0.11 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.541 0.789 . . . . 0.0 110.007 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 2.6 m -105.12 -58.19 1.92 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 109.999 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 156.79 163.2 12.14 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.472 1.108 . . . . 0.0 110.974 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 52.2 p -110.03 147.63 33.19 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 0.764 . . . . 0.0 110.016 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 11.0 t -119.65 109.94 16.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.523 1.14 . . . . 0.0 109.99 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 120.49 -164.48 13.95 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.474 1.109 . . . . 0.0 110.988 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 15.8 mm-40 58.62 108.95 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.549 0.793 . . . . 0.0 110.273 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -62.03 147.93 45.65 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 109.305 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER 43.68 76.25 0.08 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 110.351 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 11' ' ' ASP . . . . . 0.439 ' O ' ' N ' ' A' ' 14' ' ' SER . 28.0 t70 -89.94 148.67 22.98 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.537 1.148 . . . . 0.0 109.296 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 12' ' ' PHE . . . . . 0.877 ' CE1' HD11 ' A' ' 16' ' ' ILE . 27.6 t80 -34.59 -61.64 0.38 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 111.05 179.946 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 18.0 t -50.6 -46.26 57.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 0.0 110.024 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' SER . . . . . 0.439 ' N ' ' O ' ' A' ' 11' ' ' ASP . 54.8 m -58.53 -35.5 72.39 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.501 1.126 . . . . 0.0 109.977 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 15' ' ' ILE . . . . . 0.895 HD12 HD11 ' A' ' 77' ' ' LEU . 20.8 mt -80.0 -34.74 15.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 0.0 109.28 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 16' ' ' ILE . . . . . 0.877 HD11 ' CE1' ' A' ' 12' ' ' PHE . 5.1 mm -54.2 -64.52 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.522 1.139 . . . . 0.0 109.307 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -45.2 -54.87 6.39 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.13 . . . . 0.0 110.351 179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 30.9 m -54.67 -38.67 67.23 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.142 . . . . 0.0 110.353 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 19' ' ' CYS . . . . . 0.734 ' HB3' HD22 ' A' ' 96' ' ' LEU . 23.0 m -65.64 -53.05 46.85 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 108.315 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 31.4 t -56.13 -60.99 2.71 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.511 1.132 . . . . 0.0 110.007 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -45.31 -55.27 6.82 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.476 1.11 . . . . 0.0 111.004 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 22.7 m-20 -49.97 -55.7 13.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 0.762 . . . . 0.0 109.327 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 23' ' ' ILE . . . . . 0.503 HD11 ' HB2' ' A' ' 100' ' ' PHE . 30.3 mt -43.72 -57.01 0.66 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 109.314 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 69.6 mt-30 -45.31 -61.83 1.51 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 110.288 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 25' ' ' ARG . . . . . 0.438 ' HB3' HD13 ' A' ' 63' ' ' LEU . 1.3 mpt_? -43.29 -58.87 2.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 110.331 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.706 ' HA ' HG23 ' A' ' 60' ' ' THR . 17.4 mt -43.92 -49.36 1.85 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.487 1.117 . . . . 0.0 109.313 179.946 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -69.66 -31.34 69.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.553 1.158 . . . . 0.0 110.032 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 28' ' ' GLN . . . . . 0.435 ' N ' ' O ' ' A' ' 25' ' ' ARG . 10.8 mt-30 -67.04 -65.42 0.68 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.1 . . . . 0.0 110.249 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.558 ' HB3' ' OG1' ' A' ' 60' ' ' THR . . . -48.1 -40.6 23.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.297 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 30' ' ' THR . . . . . 0.883 HG21 ' HB3' ' A' ' 106' ' ' ASN . 2.0 m -61.25 -29.09 69.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.537 1.148 . . . . 0.0 110.399 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.413 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -79.1 -39.29 34.1 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.555 1.159 . . . . 0.0 109.313 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -60.8 -36.27 78.6 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.46 1.1 . . . . 0.0 110.318 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.571 HG22 ' CE ' ' A' ' 37' ' ' MET . 3.7 mt -66.14 -45.92 89.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.452 1.095 . . . . 0.0 109.288 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 34' ' ' LYS . . . . . 0.816 ' HE2' HG22 ' A' ' 110' ' ' VAL . 21.6 mttm -67.37 -36.2 80.87 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 0.0 109.303 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 3.4 m120 -73.15 -43.11 62.01 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.523 1.14 . . . . 0.0 109.287 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.572 ' O ' HD12 ' A' ' 40' ' ' LEU . 57.0 mt -75.26 -14.52 60.52 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.498 1.124 . . . . 0.0 109.273 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 37' ' ' MET . . . . . 0.571 ' CE ' HG22 ' A' ' 33' ' ' ILE . 4.0 ttm -62.78 -63.67 1.15 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 1.132 . . . . 0.0 111.015 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -50.06 -49.23 51.96 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.511 1.132 . . . . 0.0 109.967 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.459 ' HB3' ' CD1' ' A' ' 49' ' ' LEU . 58.0 mt-30 -40.38 -51.8 2.78 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.533 1.145 . . . . 0.0 110.336 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 1.057 HD11 HD11 ' A' ' 53' ' ' LEU . 1.5 mt -58.69 -52.24 66.54 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 109.231 -179.951 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -65.39 77.8 0.09 OUTLIER Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.466 1.104 . . . . 0.0 111.01 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 3.4 p -149.91 -176.82 5.58 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 0.762 . . . . 0.0 110.42 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -88.39 54.85 3.19 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.477 1.111 . . . . 0.0 109.342 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 3.8 tm0? -176.72 169.02 2.56 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.491 1.119 . . . . 0.0 110.273 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -92.57 171.01 9.29 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.437 1.085 . . . . 0.0 109.282 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -170.88 101.66 0.22 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 110.016 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 15.1 t -86.92 -44.1 11.91 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.496 1.123 . . . . 0.0 109.968 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -45.65 -66.11 0.45 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.55 1.156 . . . . 0.0 109.337 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.582 ' N ' HD23 ' A' ' 49' ' ' LEU . 0.8 OUTLIER -41.72 -61.67 1.05 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.135 . . . . 0.0 109.29 -179.983 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 50' ' ' GLN . . . . . 0.509 ' HA ' HD12 ' A' ' 53' ' ' LEU . 0.5 OUTLIER -37.49 -60.54 0.68 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 110.246 -180.0 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -53.93 -40.07 66.42 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 110.304 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 52' ' ' ASN . . . . . 0.634 ' O ' HD12 ' A' ' 56' ' ' LEU . 1.9 t-20 -62.4 -46.93 86.36 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 109.299 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 53' ' ' LEU . . . . . 1.057 HD11 HD11 ' A' ' 40' ' ' LEU . 57.5 mt -47.57 -60.27 2.66 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 109.302 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 54' ' ' GLN . . . . . 0.408 ' O ' ' C ' ' A' ' 55' ' ' GLN . 4.6 mm100 -51.74 -70.14 0.09 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 110.302 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 55' ' ' GLN . . . . . 0.408 ' C ' ' O ' ' A' ' 54' ' ' GLN . 0.9 OUTLIER -38.24 -50.15 1.42 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.123 . . . . 0.0 110.313 -179.995 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.634 HD12 ' O ' ' A' ' 52' ' ' ASN . 2.0 mt -55.35 -51.52 66.51 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.451 1.095 . . . . 0.0 109.296 179.954 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 57' ' ' GLN . . . . . 0.405 ' N ' ' O ' ' A' ' 54' ' ' GLN . 35.1 mt-30 -52.26 -67.53 0.24 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.466 1.104 . . . . 0.0 110.267 -179.954 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 6.6 t60 -41.82 -57.52 2.33 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.486 1.117 . . . . 0.0 109.641 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -39.1 -58.18 1.18 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 109.982 179.959 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 60' ' ' THR . . . . . 0.706 HG23 ' HA ' ' A' ' 26' ' ' ILE . 23.7 m -58.35 -45.71 87.66 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.432 1.082 . . . . 0.0 110.422 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -43.76 -62.44 1.1 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.463 1.102 . . . . 0.0 109.323 179.946 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 62' ' ' GLN . . . . . 0.419 ' O ' ' C ' ' A' ' 63' ' ' LEU . 0.5 OUTLIER -52.52 -58.48 6.64 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 110.262 -179.962 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 63' ' ' LEU . . . . . 0.438 HD13 ' HB3' ' A' ' 25' ' ' ARG . 9.4 mt -38.89 -54.3 1.65 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.485 1.116 . . . . 0.0 109.307 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -51.68 -57.18 9.94 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 109.324 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 4.1 mtmt -43.71 -45.62 7.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.134 . . . . 0.0 109.29 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -66.86 -50.05 63.76 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.53 1.144 . . . . 0.0 110.34 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 67' ' ' THR . . . . . 0.404 ' HG1' ' H ' ' A' ' 67' ' ' THR . 1.4 m -49.33 -53.0 24.39 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.12 . . . . 0.0 110.396 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 45.1 t30 -56.79 -33.94 67.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 109.293 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 69' ' ' GLU . . . . . 0.4 ' O ' ' CG ' ' A' ' 72' ' ' LYS . 1.1 mt-10 -73.19 -26.06 61.01 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 1.105 . . . . 0.0 110.278 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.409 HD22 ' OE2' ' A' ' 73' ' ' GLU . 78.1 mt -86.85 -36.19 18.6 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 109.275 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 71' ' ' LEU . . . . . 0.414 HD22 ' SD ' ' A' ' 97' ' ' MET . 41.1 mt -63.04 -22.39 66.82 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 109.31 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 72' ' ' LYS . . . . . 0.434 ' HG3' ' N ' ' A' ' 73' ' ' GLU . 2.9 pttt -88.75 -42.8 11.72 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.535 1.147 . . . . 0.0 109.288 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 73' ' ' GLU . . . . . 0.598 ' HG3' HD13 ' A' ' 15' ' ' ILE . 6.9 pt-20 -68.14 -29.08 67.9 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.411 1.069 . . . . 0.0 110.297 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 74' ' ' LEU . . . . . 0.767 HD13 ' HB2' ' A' ' 93' ' ' LYS . 1.1 mt -55.14 -69.02 0.14 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 0.0 109.325 179.955 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -59.36 -24.59 59.33 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.476 1.11 . . . . 0.0 111.013 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -59.87 -36.49 77.01 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.478 0.752 . . . . 0.0 110.005 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 77' ' ' LEU . . . . . 0.895 HD11 HD12 ' A' ' 15' ' ' ILE . 51.9 mt -50.06 156.83 1.24 Allowed Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 0.0 109.294 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 168.83 23.95 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.474 1.776 . . . . 0.0 110.964 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 79' ' ' LEU . . . . . 0.407 ' HA ' ' HD3' ' A' ' 80' ' ' PRO . 1.0 OUTLIER -109.56 144.0 28.97 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 109.318 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 80' ' ' PRO . . . . . 0.407 ' HD3' ' HA ' ' A' ' 79' ' ' LEU . 18.4 Cg_endo -74.97 165.14 31.97 Favored 'Trans proline' 0 C--N 1.359 1.113 0 O-C-N 124.496 1.788 . . . . 0.0 111.024 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -67.87 -32.35 72.79 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.558 1.162 . . . . 0.0 109.318 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -84.18 124.39 31.11 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.541 1.151 . . . . 0.0 109.993 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 70.7 m -65.42 -40.78 93.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 110.408 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -44.44 -33.41 1.68 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 109.999 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 51.7 mm-40 -83.6 -44.06 14.99 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.491 1.119 . . . . 0.0 110.283 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 69.3 mt-30 -43.58 -50.29 7.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.509 1.131 . . . . 0.0 110.307 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 87' ' ' ARG . . . . . 0.432 ' C ' ' N ' ' A' ' 89' ' ' GLN . 0.2 OUTLIER -67.63 -60.56 2.45 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.554 1.159 . . . . 0.0 110.318 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 74.8 mm-40 -40.92 -28.41 0.08 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 110.282 180.0 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 89' ' ' GLN . . . . . 0.432 ' N ' ' C ' ' A' ' 87' ' ' ARG . 3.1 mt-30 -74.96 -70.36 0.42 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 110.347 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 90' ' ' ARG . . . . . 0.419 ' O ' ' CG ' ' A' ' 94' ' ' GLU . 0.4 OUTLIER -51.9 -34.71 42.52 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 110.323 179.922 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 91' ' ' LEU . . . . . 0.404 HD23 ' HA ' ' A' ' 91' ' ' LEU . 34.2 mt -54.52 -40.49 68.67 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.136 . . . . 0.0 109.35 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 13.9 mm100 -70.47 -68.12 0.45 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.54 1.15 . . . . 0.0 110.314 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 93' ' ' LYS . . . . . 0.767 ' HB2' HD13 ' A' ' 74' ' ' LEU . 1.4 pttm -46.57 -40.23 12.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.127 . . . . 0.0 109.305 179.967 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 94' ' ' GLU . . . . . 0.419 ' CG ' ' O ' ' A' ' 90' ' ' ARG . 7.8 mm-40 -49.42 -57.5 6.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.475 1.11 . . . . 0.0 110.269 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 4.6 mpt_? -58.0 -42.06 84.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 110.372 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 96' ' ' LEU . . . . . 0.734 HD22 ' HB3' ' A' ' 19' ' ' CYS . 0.9 OUTLIER -55.48 -45.41 76.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.271 179.989 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 97' ' ' MET . . . . . 0.414 ' SD ' HD22 ' A' ' 71' ' ' LEU . 51.6 mmm -57.81 -47.19 83.31 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.533 1.146 . . . . 0.0 111.038 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -69.67 -47.27 63.88 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.122 . . . . 0.0 109.29 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -58.22 -55.0 40.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.54 1.15 . . . . 0.0 109.283 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 100' ' ' PHE . . . . . 0.503 ' HB2' HD11 ' A' ' 23' ' ' ILE . 26.6 t80 -49.66 -33.9 16.87 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.134 . . . . 0.0 110.989 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -68.1 -57.2 6.47 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.467 1.104 . . . . 0.0 110.03 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -46.94 -43.27 18.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.466 1.104 . . . . 0.0 109.275 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -70.54 -36.37 73.65 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.458 1.099 . . . . 0.0 109.311 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 10.2 tp -63.5 -61.46 2.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 0.0 109.287 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 20.8 t-20 -41.31 -47.2 3.43 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 109.318 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 106' ' ' ASN . . . . . 0.883 ' HB3' HG21 ' A' ' 30' ' ' THR . 0.8 OUTLIER -48.14 -61.11 2.15 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 109.286 -179.999 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 107' ' ' PHE . . . . . 0.419 ' O ' ' N ' ' A' ' 111' ' ' GLN . 6.3 t80 -49.08 -47.29 45.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 111.018 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 108' ' ' GLN . . . . . 0.401 ' O ' ' N ' ' A' ' 111' ' ' GLN . 13.0 mt-30 -55.79 -61.23 2.5 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 0.0 110.335 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -52.37 -21.56 3.72 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.54 1.15 . . . . 0.0 109.3 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 110' ' ' VAL . . . . . 0.867 ' O ' HG23 ' A' ' 114' ' ' VAL . 55.3 t -88.78 -31.44 5.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.528 1.143 . . . . 0.0 109.322 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 111' ' ' GLN . . . . . 0.419 ' N ' ' O ' ' A' ' 107' ' ' PHE . 1.0 OUTLIER -70.67 -34.57 72.14 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 110.275 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -78.62 -30.54 46.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.474 1.109 . . . . 0.0 110.289 -179.966 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.25 -31.87 43.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 110.272 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 114' ' ' VAL . . . . . 0.867 HG23 ' O ' ' A' ' 110' ' ' VAL . 41.2 t -67.3 -52.81 38.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.491 1.12 . . . . 0.0 109.303 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 6.5 m -51.48 -50.64 59.47 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 109.978 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 10.3 mt-10 -50.74 -40.12 53.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 110.267 -179.949 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.58 -58.95 6.09 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.425 1.078 . . . . 0.0 109.32 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 3.9 mm-40 -60.44 -15.3 25.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 110.271 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.23 -68.46 0.52 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.148 . . . . 0.0 109.291 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -41.44 -43.55 2.62 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 0.0 110.289 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 5.8 t -47.46 -65.53 0.55 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.487 1.117 . . . . 0.0 110.003 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 122' ' ' ILE . . . . . . . . . . . . . 2.3 mt -65.47 -49.09 80.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.117 . . . . 0.0 109.281 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -57.78 -171.42 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.561 1.163 . . . . 0.0 109.306 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.63 149.47 46.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 110.296 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 5.2 m 50.32 90.77 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.132 . . . . 0.0 110.003 179.953 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . -157.97 121.23 1.04 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.453 1.096 . . . . 0.0 111.0 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 124.54 8.71 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.447 1.762 . . . . 0.0 110.998 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 33.7 t -178.48 165.82 1.77 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 110.022 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 50.9 p -116.22 147.45 41.43 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.478 1.111 . . . . 0.0 110.011 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.969 0 O-C-N 124.531 1.144 . . . . 0.0 111.014 -179.985 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.968 0 N-CA-C 111.013 -0.835 . . . . 0.0 111.013 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.6 t -39.92 133.94 1.54 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 0.756 . . . . 0.0 110.003 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.3 t -175.44 94.69 0.07 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.127 . . . . 0.0 109.96 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 47.9 -107.34 0.23 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.473 1.108 . . . . 0.0 111.027 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 3.4 t 61.82 85.12 0.13 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.539 0.787 . . . . 0.0 110.016 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -123.9 91.14 3.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.14 . . . . 0.0 109.966 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -141.59 -137.17 3.36 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.532 1.145 . . . . 0.0 111.036 179.947 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 3.3 tt0 -152.26 65.91 0.83 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 0.758 . . . . 0.0 110.32 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -147.19 164.73 32.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.472 1.107 . . . . 0.0 109.27 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 8.0 mtt180 -82.11 59.6 4.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 110.281 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' ASP . . . . . 0.444 ' O ' ' N ' ' A' ' 14' ' ' SER . 19.6 m-20 -82.29 148.26 28.44 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.472 1.107 . . . . 0.0 109.29 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' PHE . . . . . 0.705 ' CE2' ' CD2' ' A' ' 74' ' ' LEU . 23.0 t80 -43.97 -48.91 8.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 111.025 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 2.9 t -67.03 -28.58 68.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 110.011 179.928 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' SER . . . . . 0.444 ' N ' ' O ' ' A' ' 11' ' ' ASP . 49.6 m -77.35 -36.66 53.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.541 1.151 . . . . 0.0 109.974 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 15' ' ' ILE . . . . . 0.906 HD12 HD11 ' A' ' 77' ' ' LEU . 47.5 mt -75.46 -39.79 41.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 0.0 109.324 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 16' ' ' ILE . . . . . 0.823 HD13 HD11 ' A' ' 96' ' ' LEU . 0.8 OUTLIER -64.76 -62.19 1.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.128 . . . . 0.0 109.295 -179.974 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 17' ' ' GLN . . . . . 0.473 ' CG ' ' N ' ' A' ' 18' ' ' THR . 9.7 pt20 -42.45 -45.27 4.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 110.293 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 18' ' ' THR . . . . . 0.473 ' N ' ' CG ' ' A' ' 17' ' ' GLN . 48.3 m -62.54 -37.4 85.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.461 1.101 . . . . 0.0 110.392 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 19' ' ' CYS . . . . . 0.457 ' N ' ' O ' ' A' ' 16' ' ' ILE . 19.6 m -68.74 -59.82 2.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.446 1.091 . . . . 0.0 108.294 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 7.1 t -45.77 -36.93 5.48 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 0.0 109.99 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -70.59 -54.96 9.1 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.474 1.109 . . . . 0.0 111.007 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 64.7 m-20 -50.97 -56.15 13.85 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.464 0.743 . . . . 0.0 109.259 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 43.5 mt -40.0 -60.28 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 109.316 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -42.45 -61.72 1.14 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.511 1.132 . . . . 0.0 110.306 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 25' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -46.66 -55.59 7.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 110.305 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.794 ' HA ' HG23 ' A' ' 60' ' ' THR . 18.5 mt -43.43 -50.87 1.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 0.0 109.315 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -67.98 -35.04 77.69 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 0.0 110.013 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 28' ' ' GLN . . . . . 0.419 ' O ' ' N ' ' A' ' 31' ' ' ALA . 14.9 mt-30 -61.59 -65.12 0.74 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 110.293 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.476 ' O ' HD12 ' A' ' 33' ' ' ILE . . . -48.11 -40.72 24.39 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 109.305 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 30' ' ' THR . . . . . 0.725 HG23 HG21 ' A' ' 110' ' ' VAL . 1.8 m -60.97 -28.68 69.17 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.54 1.15 . . . . 0.0 110.425 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.419 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -79.05 -38.86 35.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 0.0 109.278 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 32' ' ' GLN . . . . . 0.452 ' HB2' HD22 ' A' ' 56' ' ' LEU . 1.2 mt-30 -59.98 -38.09 81.53 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.552 1.157 . . . . 0.0 110.35 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.571 HG22 ' CE ' ' A' ' 37' ' ' MET . 2.6 mt -65.13 -47.12 88.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 109.324 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 34' ' ' LYS . . . . . 0.757 ' HE2' HG22 ' A' ' 110' ' ' VAL . 22.0 mttm -67.38 -34.25 76.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.14 . . . . 0.0 109.321 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 35.0 t-20 -73.89 -39.18 64.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.267 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.743 ' O ' HD22 ' A' ' 40' ' ' LEU . 40.0 mt -78.52 -23.69 46.15 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.533 1.146 . . . . 0.0 109.237 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 37' ' ' MET . . . . . 0.571 ' CE ' HG22 ' A' ' 33' ' ' ILE . 3.5 ttm -54.68 -50.03 69.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 110.965 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 38' ' ' SER . . . . . 0.455 ' O ' ' N ' ' A' ' 41' ' ' GLY . 0.1 OUTLIER -43.66 -55.34 4.42 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.494 1.121 . . . . 0.0 109.975 -179.981 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.462 ' NE2' HD13 ' A' ' 49' ' ' LEU . 7.5 mt-30 -40.5 -70.57 0.1 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.53 1.144 . . . . 0.0 110.264 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 0.788 HD21 HD11 ' A' ' 53' ' ' LEU . 0.3 OUTLIER -40.82 -30.08 0.12 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.508 1.13 . . . . 0.0 109.326 -179.981 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 41' ' ' GLY . . . . . 0.467 ' C ' HG23 ' A' ' 42' ' ' THR . . . -69.44 58.94 0.65 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.468 1.105 . . . . 0.0 111.032 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 42' ' ' THR . . . . . 0.467 HG23 ' C ' ' A' ' 41' ' ' GLY . 21.1 p -155.42 -47.01 0.08 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.518 0.775 . . . . 0.0 110.376 -179.957 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 73.36 64.52 0.1 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.434 1.084 . . . . 0.0 109.322 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 20.4 tt0 -164.04 71.83 0.23 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.509 1.13 . . . . 0.0 110.293 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 45' ' ' ASP . . . . . 0.424 ' O ' ' CB ' ' A' ' 46' ' ' SER . 0.5 OUTLIER 63.06 134.31 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.539 1.15 . . . . 0.0 109.248 -179.997 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 46' ' ' SER . . . . . 0.533 ' HB2' HD12 ' A' ' 49' ' ' LEU . 1.6 p 164.57 69.11 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.454 1.096 . . . . 0.0 110.014 179.955 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -88.81 -56.55 3.25 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.547 1.154 . . . . 0.0 109.967 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -43.8 -29.64 0.56 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.472 1.108 . . . . 0.0 109.313 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.786 ' N ' HD23 ' A' ' 49' ' ' LEU . 0.2 OUTLIER -70.45 -68.37 0.43 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.116 . . . . 0.0 109.282 -179.983 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 50' ' ' GLN . . . . . 0.748 ' HA ' HD12 ' A' ' 53' ' ' LEU . 51.5 mt-30 -39.97 -58.83 1.33 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.481 1.113 . . . . 0.0 110.297 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -44.8 -37.13 3.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 0.0 110.349 179.952 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 52' ' ' ASN . . . . . 0.454 ' N ' ' O ' ' A' ' 49' ' ' LEU . 5.4 t-20 -68.1 -42.86 79.66 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.511 1.132 . . . . 0.0 109.29 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 53' ' ' LEU . . . . . 0.788 HD11 HD21 ' A' ' 40' ' ' LEU . 27.5 mt -51.98 -61.02 2.52 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 109.303 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -48.02 -62.95 1.21 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 110.32 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -43.34 -50.96 6.6 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.471 1.107 . . . . 0.0 110.306 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.452 HD22 ' HB2' ' A' ' 32' ' ' GLN . 3.5 mt -52.1 -56.35 14.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.317 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 36.6 mt-30 -45.41 -64.43 0.72 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.122 . . . . 0.0 110.283 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 58' ' ' HIS . . . . . 0.434 ' O ' ' N ' ' A' ' 61' ' ' ASN . 6.8 t60 -51.58 -51.79 52.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 109.611 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -39.97 -46.12 2.01 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 109.959 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 60' ' ' THR . . . . . 0.794 HG23 ' HA ' ' A' ' 26' ' ' ILE . 92.0 m -74.5 -38.0 62.98 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.535 1.147 . . . . 0.0 110.413 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 61' ' ' ASN . . . . . 0.434 ' N ' ' O ' ' A' ' 58' ' ' HIS . 25.7 t30 -50.4 -53.94 25.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.32 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 62' ' ' GLN . . . . . 0.409 ' O ' ' C ' ' A' ' 63' ' ' LEU . 17.8 mm-40 -57.74 -61.18 2.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 110.293 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 63' ' ' LEU . . . . . 0.409 ' C ' ' O ' ' A' ' 62' ' ' GLN . 4.5 mt -38.98 -61.49 0.74 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.556 1.16 . . . . 0.0 109.331 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -42.09 -56.77 2.72 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.463 1.102 . . . . 0.0 109.319 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.76 -50.08 4.31 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.541 1.15 . . . . 0.0 109.29 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 2.3 mt-10 -61.11 -47.09 87.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 110.287 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 67' ' ' THR . . . . . 0.596 HG21 ' CD1' ' A' ' 100' ' ' PHE . 1.3 m -47.54 -57.37 5.49 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 110.373 -179.928 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 49.8 t-20 -49.21 -51.72 31.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.268 179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 6.2 mt-10 -55.15 -45.34 75.66 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.445 1.091 . . . . 0.0 110.263 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.521 HD22 HG23 ' A' ' 15' ' ' ILE . 81.4 mt -60.83 -49.59 76.85 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.114 . . . . 0.0 109.333 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 33.5 mt -53.13 -34.86 58.61 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.525 1.141 . . . . 0.0 109.336 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 4.2 mtpm? -64.39 -45.54 87.21 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.312 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 73' ' ' GLU . . . . . 0.497 ' HB2' HD13 ' A' ' 15' ' ' ILE . 13.7 mt-10 -60.23 -51.5 69.29 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.468 1.105 . . . . 0.0 110.298 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 74' ' ' LEU . . . . . 0.77 HD11 HG12 ' A' ' 16' ' ' ILE . 1.7 mt -41.31 -63.06 0.74 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 0.0 109.331 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -61.28 -25.37 64.64 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.525 1.141 . . . . 0.0 111.0 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 76' ' ' SER . . . . . 0.427 ' N ' ' O ' ' A' ' 73' ' ' GLU . 0.3 OUTLIER -69.45 -40.72 77.02 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.54 0.788 . . . . 0.0 109.991 179.977 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 77' ' ' LEU . . . . . 0.906 HD11 HD12 ' A' ' 15' ' ' ILE . 59.4 mt -50.45 154.02 2.39 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 109.328 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 -163.29 0.18 Allowed 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.5 1.79 . . . . 0.0 111.006 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.5 mt -131.64 149.28 73.02 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 0.0 109.346 179.919 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.97 161.65 38.51 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.511 1.795 . . . . 0.0 111.026 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -66.61 -29.98 70.15 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 109.294 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -87.94 151.44 22.81 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 0.0 109.973 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 10.2 m -84.77 -41.56 16.03 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.537 1.148 . . . . 0.0 110.406 180.0 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -44.38 -34.23 1.93 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.132 . . . . 0.0 109.976 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 57.0 mm-40 -84.08 -39.76 19.14 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.555 1.159 . . . . 0.0 110.31 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 58.0 mt-30 -52.17 -40.71 61.85 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.463 1.102 . . . . 0.0 110.275 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.46 -57.88 4.32 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.126 . . . . 0.0 110.281 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 10.2 mm-40 -50.17 -28.09 6.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 110.295 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 19.0 mt-30 -73.28 -64.25 1.02 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 110.317 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 1.2 ptm180 -59.13 -36.84 75.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 0.0 110.282 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 36.9 mt -55.6 -53.39 57.1 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.279 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 19.6 mm100 -56.92 -45.06 82.96 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 110.309 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 93' ' ' LYS . . . . . 0.676 ' HG3' HD13 ' A' ' 74' ' ' LEU . 0.7 OUTLIER -57.59 -58.42 8.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.472 1.108 . . . . 0.0 109.285 -179.992 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 6.0 mm-40 -41.11 -52.05 3.31 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 110.277 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -61.08 -47.19 87.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.556 1.16 . . . . 0.0 110.299 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 96' ' ' LEU . . . . . 0.823 HD11 HD13 ' A' ' 16' ' ' ILE . 51.8 mt -48.3 -47.43 36.61 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.48 1.112 . . . . 0.0 109.336 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 1.9 mtp -59.55 -58.6 7.88 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.462 1.101 . . . . 0.0 110.976 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -55.79 -53.2 59.55 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.46 1.1 . . . . 0.0 109.286 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 12.7 m-20 -51.66 -54.74 24.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 109.306 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 100' ' ' PHE . . . . . 0.596 ' CD1' HG21 ' A' ' 67' ' ' THR . 21.0 t80 -54.77 -41.22 70.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 110.988 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 101' ' ' SER . . . . . 0.421 ' O ' ' N ' ' A' ' 104' ' ' LEU . 0.1 OUTLIER -61.69 -55.53 29.44 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.522 1.139 . . . . 0.0 110.009 179.977 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -48.57 -35.98 14.56 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.45 1.094 . . . . 0.0 109.312 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -77.51 -32.21 53.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.448 1.092 . . . . 0.0 109.342 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 104' ' ' LEU . . . . . 0.421 ' N ' ' O ' ' A' ' 101' ' ' SER . 10.8 tp -69.39 -62.79 1.24 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.502 1.126 . . . . 0.0 109.284 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 66.3 t30 -43.11 -43.46 4.48 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 109.257 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 106' ' ' ASN . . . . . 0.573 ' HB3' HG21 ' A' ' 30' ' ' THR . 1.1 t-20 -51.63 -53.59 36.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 109.308 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 107' ' ' PHE . . . . . . . . . . . . . 6.6 t80 -55.86 -43.62 77.3 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 111.005 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 108' ' ' GLN . . . . . 0.42 ' O ' ' N ' ' A' ' 111' ' ' GLN . 26.9 mt-30 -57.72 -65.02 0.7 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.453 1.095 . . . . 0.0 110.316 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -47.12 -25.13 0.8 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.466 1.103 . . . . 0.0 109.318 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 110' ' ' VAL . . . . . 0.757 HG22 ' HE2' ' A' ' 34' ' ' LYS . 16.9 t -83.53 -41.79 17.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.554 1.159 . . . . 0.0 109.294 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 111' ' ' GLN . . . . . 0.42 ' N ' ' O ' ' A' ' 108' ' ' GLN . 2.1 pt20 -55.13 -38.47 68.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 110.317 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 1.4 tmt_? -65.22 -62.64 1.42 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 110.289 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -43.15 -47.58 6.22 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.545 1.153 . . . . 0.0 110.28 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 114' ' ' VAL . . . . . . . . . . . . . 38.7 t -55.56 -50.04 69.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.521 1.138 . . . . 0.0 109.263 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 6.6 m -51.2 -49.03 61.79 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 109.996 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -53.76 -43.56 69.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 110.287 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.62 -52.33 65.28 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 109.274 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 11.1 mm-40 -60.56 -25.55 66.26 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.46 1.1 . . . . 0.0 110.355 179.953 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.72 -54.55 7.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.121 . . . . 0.0 109.307 179.966 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 38.8 mt-10 -47.25 -45.43 23.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.13 . . . . 0.0 110.271 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -54.35 -64.89 0.69 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.531 1.144 . . . . 0.0 110.042 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 122' ' ' ILE . . . . . . . . . . . . . 2.1 mt -58.78 -66.04 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.537 1.148 . . . . 0.0 109.317 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -46.68 156.2 0.2 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.448 1.093 . . . . 0.0 109.321 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.37 164.91 3.95 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 0.0 110.256 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 3.5 t -100.38 -60.51 1.51 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 109.999 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . -55.41 108.49 1.04 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.538 1.149 . . . . 0.0 111.024 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.93 -36.75 2.43 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.529 1.805 . . . . 0.0 111.008 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -136.2 122.3 20.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 0.0 109.979 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 14.9 m -76.03 -59.71 2.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.13 . . . . 0.0 110.03 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.002 0 O-C-N 124.54 1.15 . . . . 0.0 111.045 179.95 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.964 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 7.4 t 62.51 170.91 0.13 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.428 0.723 . . . . 0.0 109.987 179.952 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 97.1 p -160.94 156.98 25.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.445 1.09 . . . . 0.0 110.013 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 121.57 130.07 3.74 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.503 1.127 . . . . 0.0 110.955 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 69.0 m -84.41 103.81 13.89 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 0.78 . . . . 0.0 110.003 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -152.09 164.23 37.7 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 109.962 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -90.84 -88.19 1.38 Allowed Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.471 1.107 . . . . 0.0 110.997 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER 62.09 -172.81 0.15 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.466 0.745 . . . . 0.0 110.329 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -123.14 131.89 53.87 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 0.0 109.292 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER 47.8 71.44 0.34 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.442 1.089 . . . . 0.0 110.306 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 3.9 m-20 -84.14 157.81 21.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.468 1.105 . . . . 0.0 109.297 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 12' ' ' PHE . . . . . 0.63 ' CE1' HD11 ' A' ' 16' ' ' ILE . 31.9 t80 -43.86 -48.62 8.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.458 1.099 . . . . 0.0 111.029 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -65.22 -33.68 76.56 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 109.993 179.958 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 40.3 m -72.2 -39.12 68.82 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.508 1.13 . . . . 0.0 110.034 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 15' ' ' ILE . . . . . 0.755 HD12 HD11 ' A' ' 77' ' ' LEU . 43.0 mt -73.89 -45.07 50.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.467 1.105 . . . . 0.0 109.281 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 16' ' ' ILE . . . . . 0.747 HG12 HD11 ' A' ' 74' ' ' LEU . 0.4 OUTLIER -50.08 -65.96 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 0.0 109.296 179.99 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 17' ' ' GLN . . . . . 0.404 ' C ' ' O ' ' A' ' 16' ' ' ILE . 43.5 mt-30 -38.66 -53.46 1.62 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 110.313 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 28.2 m -56.51 -42.33 78.18 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.132 . . . . 0.0 110.378 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 19' ' ' CYS . . . . . 0.451 ' N ' ' O ' ' A' ' 16' ' ' ILE . 54.1 m -61.19 -57.68 11.44 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.549 1.155 . . . . 0.0 108.325 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 5.1 t -50.44 -55.07 17.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 109.984 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -52.11 -55.19 22.64 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.431 1.082 . . . . 0.0 110.961 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 71.8 m-20 -47.33 -52.37 16.63 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.492 0.76 . . . . 0.0 109.271 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 47.5 mt -47.48 -55.5 2.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.505 1.128 . . . . 0.0 109.295 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 73.6 mm-40 -47.44 -60.94 2.16 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.433 1.083 . . . . 0.0 110.291 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 25' ' ' ARG . . . . . 0.406 ' O ' ' N ' ' A' ' 28' ' ' GLN . 3.4 mpt_? -47.92 -55.31 10.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 110.277 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.823 ' HA ' HG23 ' A' ' 60' ' ' THR . 81.2 mt -44.3 -48.94 2.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.14 . . . . 0.0 109.321 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -69.76 -33.22 72.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.448 1.093 . . . . 0.0 109.991 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 28' ' ' GLN . . . . . 0.406 ' N ' ' O ' ' A' ' 25' ' ' ARG . 6.7 mt-30 -61.96 -64.48 0.92 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 110.287 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.639 ' O ' HD12 ' A' ' 33' ' ' ILE . . . -48.7 -39.97 26.56 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.522 1.139 . . . . 0.0 109.296 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 30' ' ' THR . . . . . 0.808 HG23 HG21 ' A' ' 110' ' ' VAL . 1.8 m -61.97 -28.44 69.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.559 1.162 . . . . 0.0 110.399 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -80.02 -37.91 33.09 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.477 1.111 . . . . 0.0 109.304 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 32' ' ' GLN . . . . . 0.676 ' HB3' HD13 ' A' ' 56' ' ' LEU . 1.1 mt-30 -62.48 -36.42 82.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 0.0 110.291 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.705 HG22 ' CE ' ' A' ' 37' ' ' MET . 2.8 mt -67.14 -45.17 87.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 34' ' ' LYS . . . . . 0.623 ' HE2' HG22 ' A' ' 110' ' ' VAL . 18.8 mttm -68.27 -31.55 71.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.11 . . . . 0.0 109.307 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 39.9 t-20 -78.28 -41.26 34.46 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 1.15 . . . . 0.0 109.354 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.55 ' HB2' HD21 ' A' ' 53' ' ' LEU . 37.3 mt -77.0 -14.69 59.81 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.328 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 37' ' ' MET . . . . . 0.705 ' CE ' HG22 ' A' ' 33' ' ' ILE . 3.5 ttm -62.17 -69.63 0.24 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.466 1.104 . . . . 0.0 110.995 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -54.92 -39.99 69.39 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 0.0 110.034 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.458 ' OE1' HD23 ' A' ' 36' ' ' LEU . 1.4 mt-30 -44.58 -46.51 10.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.568 1.168 . . . . 0.0 110.265 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 0.859 HD11 HD11 ' A' ' 53' ' ' LEU . 3.5 mt -49.76 -59.17 4.07 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 109.348 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -43.61 -50.53 6.96 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.482 1.114 . . . . 0.0 111.005 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 42' ' ' THR . . . . . 0.505 ' O ' ' CB ' ' A' ' 43' ' ' LYS . 2.3 m -95.34 88.46 5.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.499 0.764 . . . . 0.0 110.355 -179.955 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 43' ' ' LYS . . . . . 0.505 ' CB ' ' O ' ' A' ' 42' ' ' THR . 1.8 mmtp 163.8 177.96 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.46 1.1 . . . . 0.0 109.316 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 1.6 tt0 -118.38 115.87 25.56 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.115 . . . . 0.0 110.277 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER 73.3 -60.08 0.54 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.488 1.118 . . . . 0.0 109.31 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER 44.68 63.89 1.54 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 109.997 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 8.4 t -84.79 -28.25 26.29 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.448 1.093 . . . . 0.0 110.025 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.96 -31.62 68.9 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.462 1.102 . . . . 0.0 109.325 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.784 ' N ' HD23 ' A' ' 49' ' ' LEU . 0.1 OUTLIER -77.42 -60.48 2.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.456 1.097 . . . . 0.0 109.317 -179.992 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 50' ' ' GLN . . . . . 0.648 ' HA ' HD12 ' A' ' 53' ' ' LEU . 1.5 mm-40 -36.37 -51.09 0.79 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.141 . . . . 0.0 110.288 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -63.02 -46.17 88.88 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.547 1.154 . . . . 0.0 110.292 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 52' ' ' ASN . . . . . 0.485 ' O ' ' N ' ' A' ' 56' ' ' LEU . 1.2 m-20 -59.63 -52.44 65.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.529 1.143 . . . . 0.0 109.29 -179.967 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 53' ' ' LEU . . . . . 0.859 HD11 HD11 ' A' ' 40' ' ' LEU . 47.4 mt -39.92 -49.83 2.46 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 109.333 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 70.2 mt-30 -70.27 -36.76 74.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 110.302 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 55' ' ' GLN . . . . . 0.462 ' N ' ' O ' ' A' ' 52' ' ' ASN . 1.0 OUTLIER -70.72 -17.25 62.82 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.119 . . . . 0.0 110.288 -179.969 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.676 HD13 ' HB3' ' A' ' 32' ' ' GLN . 8.5 mt -93.4 -29.94 15.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.551 1.157 . . . . 0.0 109.315 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 57' ' ' GLN . . . . . 0.403 ' OE1' HG11 ' A' ' 114' ' ' VAL . 34.0 mt-30 -71.84 -58.93 3.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 110.319 179.944 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 11.1 t-80 -49.43 -55.43 13.14 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.495 1.122 . . . . 0.0 109.603 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -43.21 -55.21 4.08 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 110.012 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 60' ' ' THR . . . . . 0.823 HG23 ' HA ' ' A' ' 26' ' ' ILE . 52.1 m -62.95 -49.76 73.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 110.394 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -41.69 -57.66 2.23 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.493 1.12 . . . . 0.0 109.32 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 62' ' ' GLN . . . . . 0.435 ' O ' ' N ' ' A' ' 65' ' ' LYS . 27.1 mm-40 -59.76 -56.32 23.31 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.553 1.158 . . . . 0.0 110.31 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 63' ' ' LEU . . . . . 0.425 ' C ' ' O ' ' A' ' 62' ' ' GLN . 5.7 mt -38.18 -46.04 1.01 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 109.326 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -63.72 -50.96 67.1 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.112 . . . . 0.0 109.325 179.946 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 65' ' ' LYS . . . . . 0.435 ' N ' ' O ' ' A' ' 62' ' ' GLN . 46.8 mttt -50.3 -29.44 9.77 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 109.27 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 8.8 mt-10 -80.14 -53.9 6.26 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 0.0 110.285 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 1.7 m -47.86 -40.61 21.93 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.49 1.119 . . . . 0.0 110.393 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 31.8 t30 -64.45 -44.47 91.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 109.318 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -64.14 -39.47 94.08 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.449 1.093 . . . . 0.0 110.28 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 72.8 mt -70.75 -49.81 42.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.482 1.114 . . . . 0.0 109.286 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 63.1 mt -53.69 -20.49 5.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.339 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 6.4 mtpm? -90.06 -33.73 16.2 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.108 . . . . 0.0 109.294 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 73' ' ' GLU . . . . . 0.433 ' HG3' HD13 ' A' ' 15' ' ' ILE . 5.4 pt-20 -79.93 -30.48 39.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.553 1.158 . . . . 0.0 110.255 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 74' ' ' LEU . . . . . 0.747 HD11 HG12 ' A' ' 16' ' ' ILE . 0.4 OUTLIER -58.87 -68.16 0.29 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.485 1.116 . . . . 0.0 109.237 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -53.11 -27.81 31.86 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.493 1.12 . . . . 0.0 110.994 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -58.13 -44.73 87.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 0.781 . . . . 0.0 110.003 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 77' ' ' LEU . . . . . 0.755 HD11 HD12 ' A' ' 15' ' ' ILE . 56.2 mt -41.87 156.83 0.22 Allowed Pre-proline 0 C--N 1.326 -0.443 0 O-C-N 124.479 1.112 . . . . 0.0 109.311 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 78' ' ' PRO . . . . . 0.707 ' C ' HD23 ' A' ' 79' ' ' LEU . 18.3 Cg_endo -75.02 172.66 15.93 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.501 1.79 . . . . 0.0 110.979 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 79' ' ' LEU . . . . . 0.766 HD23 ' N ' ' A' ' 79' ' ' LEU . 0.2 OUTLIER -105.15 150.13 38.46 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.104 . . . . 0.0 109.335 -179.983 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 166.59 28.88 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.504 1.792 . . . . 0.0 110.999 -179.96 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.99 -32.73 73.33 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.125 . . . . 0.0 109.295 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 2.2 m -81.43 139.86 35.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 110.026 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 34.7 m -82.51 -14.58 54.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.55 1.156 . . . . 0.0 110.428 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 33.2 t -69.62 -39.28 77.28 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.457 1.098 . . . . 0.0 110.003 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 62.3 mm-40 -78.74 -28.38 44.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 110.319 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 43.9 mt-30 -53.36 -60.44 3.3 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.544 1.152 . . . . 0.0 110.291 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 87' ' ' ARG . . . . . 0.408 ' CG ' ' N ' ' A' ' 88' ' ' GLN . 10.9 ptm180 -61.1 -47.23 87.27 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.432 1.083 . . . . 0.0 110.285 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 88' ' ' GLN . . . . . 0.408 ' N ' ' CG ' ' A' ' 87' ' ' ARG . 60.8 mm-40 -55.41 -25.09 33.83 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.498 1.124 . . . . 0.0 110.318 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 3.2 mt-30 -75.72 -61.39 1.94 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.496 1.122 . . . . 0.0 110.287 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 9.1 ptm180 -59.83 -35.9 75.69 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 110.281 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 35.6 mt -56.27 -53.48 56.73 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 109.29 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 92' ' ' GLN . . . . . 0.564 ' O ' HD12 ' A' ' 96' ' ' LEU . 12.5 mm100 -54.61 -57.3 11.99 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.493 1.121 . . . . 0.0 110.287 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 93' ' ' LYS . . . . . 0.461 ' HG3' HD13 ' A' ' 74' ' ' LEU . 0.2 OUTLIER -52.58 -57.99 8.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.429 1.081 . . . . 0.0 109.276 179.983 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 5.4 mm-40 -41.42 -52.62 3.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 0.0 110.273 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.13 -44.13 97.81 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.527 1.142 . . . . 0.0 110.262 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 96' ' ' LEU . . . . . 0.564 HD12 ' O ' ' A' ' 92' ' ' GLN . 1.3 mt -61.08 -34.88 75.61 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.524 1.14 . . . . 0.0 109.318 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 8.3 mtp -69.21 -37.74 78.22 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.489 1.118 . . . . 0.0 111.015 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -76.71 -51.49 11.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.533 1.145 . . . . 0.0 109.289 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -55.51 -39.11 70.07 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.147 . . . . 0.0 109.303 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 26.9 t80 -63.65 -36.19 83.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.091 . . . . 0.0 111.032 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 101' ' ' SER . . . . . 0.428 ' O ' ' N ' ' A' ' 104' ' ' LEU . 0.1 OUTLIER -62.11 -56.27 20.52 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.144 . . . . 0.0 109.981 179.982 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -48.83 -40.25 28.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.354 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -73.44 -28.69 62.11 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 109.277 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 104' ' ' LEU . . . . . 0.428 ' N ' ' O ' ' A' ' 101' ' ' SER . 11.1 tp -71.72 -64.16 0.98 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 0.0 109.298 179.96 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 33.8 t-20 -43.23 -43.27 4.68 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.539 1.149 . . . . 0.0 109.341 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 106' ' ' ASN . . . . . 0.652 ' HB3' HG21 ' A' ' 30' ' ' THR . 1.3 m-80 -51.2 -52.05 48.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 109.305 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 107' ' ' PHE . . . . . 0.466 ' O ' ' N ' ' A' ' 111' ' ' GLN . 7.2 t80 -57.39 -48.79 78.14 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.144 . . . . 0.0 110.998 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 10.9 mt-30 -54.74 -57.68 10.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.453 1.095 . . . . 0.0 110.351 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -54.41 -23.27 15.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.127 . . . . 0.0 109.311 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 110' ' ' VAL . . . . . 0.808 HG21 HG23 ' A' ' 30' ' ' THR . 36.6 t -87.59 -34.28 7.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 0.0 109.342 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 111' ' ' GLN . . . . . 0.466 ' N ' ' O ' ' A' ' 107' ' ' PHE . 0.9 OUTLIER -71.14 -33.12 69.77 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.529 1.143 . . . . 0.0 110.342 179.963 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 112' ' ' ARG . . . . . 0.403 ' HG3' ' N ' ' A' ' 113' ' ' ARG . 0.0 OUTLIER -80.07 -28.5 39.16 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.131 . . . . 0.0 110.298 179.967 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 113' ' ' ARG . . . . . 0.403 ' N ' ' HG3' ' A' ' 112' ' ' ARG . 0.0 OUTLIER -80.93 -21.52 40.4 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.129 . . . . 0.0 110.308 179.996 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 114' ' ' VAL . . . . . 0.763 HG23 ' O ' ' A' ' 110' ' ' VAL . 39.8 t -81.42 -44.03 20.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.317 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 6.8 m -61.13 -45.65 93.81 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.125 . . . . 0.0 109.973 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -57.3 -38.21 73.65 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 110.24 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 9.0 mmpt? -62.28 -49.55 75.24 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.503 1.127 . . . . 0.0 109.269 -179.953 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 118' ' ' GLU . . . . . 0.473 ' O ' HD12 ' A' ' 122' ' ' ILE . 3.5 mm-40 -68.8 -15.87 63.63 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 110.291 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 5.2 mttm -83.11 -36.15 25.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.557 1.161 . . . . 0.0 109.331 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -72.21 -32.59 66.89 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.541 1.151 . . . . 0.0 110.277 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 1.1 t -58.32 -65.77 0.59 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 110.039 179.954 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 122' ' ' ILE . . . . . 0.51 ' O ' ' HB3' ' A' ' 123' ' ' ALA . 2.7 mp -67.34 -67.96 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.298 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 123' ' ' ALA . . . . . 0.51 ' HB3' ' O ' ' A' ' 122' ' ' ILE . . . 72.23 -176.88 0.19 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.126 . . . . 0.0 109.316 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 18.9 ttt180 -172.89 153.95 2.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.135 . . . . 0.0 110.293 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 78.6 p -40.62 113.16 0.35 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 110.011 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . 159.0 -145.77 12.02 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.527 1.142 . . . . 0.0 111.003 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 176.52 9.82 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.514 1.797 . . . . 0.0 110.985 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 3.5 m -149.09 169.57 20.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.115 . . . . 0.0 109.994 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 4.7 t -173.1 110.31 0.19 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 110.062 179.942 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.978 0 O-C-N 124.522 1.139 . . . . 0.0 110.97 -179.948 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.017 0 N-CA-C 110.995 -0.842 . . . . 0.0 110.995 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.8 m 62.28 137.06 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.498 0.764 . . . . 0.0 109.987 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 6.4 t -173.71 134.73 0.49 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.119 . . . . 0.0 110.005 179.95 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 175.24 99.82 0.13 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.473 1.108 . . . . 0.0 111.041 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 50.5 p -167.72 160.47 12.68 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.52 0.776 . . . . 0.0 109.981 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -95.92 157.69 15.78 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.504 1.128 . . . . 0.0 109.979 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 57.4 -133.86 52.53 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.473 1.108 . . . . 0.0 110.953 179.938 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 3.0 mt-30 61.27 143.27 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 0.749 . . . . 0.0 110.328 -179.972 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.407 ' O ' ' N ' ' A' ' 11' ' ' ASP . 2.8 mm? -47.13 154.07 0.4 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.124 . . . . 0.0 109.297 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 13.0 mmt-85 -66.64 75.53 0.11 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.421 1.076 . . . . 0.0 110.294 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' ASP . . . . . 0.409 ' O ' ' N ' ' A' ' 14' ' ' SER . 17.6 t70 -72.53 146.21 46.93 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.502 1.127 . . . . 0.0 109.325 179.95 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 12' ' ' PHE . . . . . 0.867 ' CE1' HD11 ' A' ' 16' ' ' ILE . 16.3 t80 -39.05 -58.39 1.14 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.436 1.085 . . . . 0.0 111.002 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 1.4 m -54.25 -40.95 68.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 110.022 179.95 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' SER . . . . . 0.409 ' N ' ' O ' ' A' ' 11' ' ' ASP . 66.6 m -63.21 -30.35 71.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.116 . . . . 0.0 109.968 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 15' ' ' ILE . . . . . 0.585 HD12 HD11 ' A' ' 77' ' ' LEU . 31.9 mt -84.49 -36.55 11.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.573 1.171 . . . . 0.0 109.304 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 16' ' ' ILE . . . . . 0.867 HD11 ' CE1' ' A' ' 12' ' ' PHE . 2.7 mm -54.56 -67.68 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 0.0 109.276 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -39.24 -58.38 1.19 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.498 1.124 . . . . 0.0 110.289 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 95.3 m -53.3 -41.36 65.55 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.099 . . . . 0.0 110.394 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 19' ' ' CYS . . . . . 0.404 ' N ' ' O ' ' A' ' 16' ' ' ILE . 44.1 m -64.62 -54.99 23.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.548 1.155 . . . . 0.0 108.319 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 29.0 p -54.89 -51.08 67.12 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.116 . . . . 0.0 110.015 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -54.46 -52.63 43.54 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.515 1.134 . . . . 0.0 110.999 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 87.2 m-20 -49.19 -51.7 31.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 0.767 . . . . 0.0 109.275 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 23' ' ' ILE . . . . . 0.576 ' HA ' HD12 ' A' ' 26' ' ' ILE . 31.0 mt -47.12 -54.5 2.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 109.269 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 8.7 mt-30 -49.3 -60.37 2.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 110.265 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 25' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -45.24 -49.67 12.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 110.337 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.688 ' HA ' HG23 ' A' ' 60' ' ' THR . 66.0 mt -50.23 -58.53 1.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.562 1.163 . . . . 0.0 109.295 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -61.73 -31.94 72.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 109.97 -179.936 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 2.8 mt-30 -64.79 -65.03 0.73 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.117 . . . . 0.0 110.346 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.591 ' HB3' ' OG1' ' A' ' 60' ' ' THR . . . -50.19 -37.29 34.36 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.491 1.12 . . . . 0.0 109.321 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 30' ' ' THR . . . . . 0.784 HG21 ' HB3' ' A' ' 106' ' ' ASN . 1.4 m -64.65 -27.59 69.03 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 110.418 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -75.17 -42.73 55.27 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.535 1.147 . . . . 0.0 109.32 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 32' ' ' GLN . . . . . 0.605 ' HB3' HD13 ' A' ' 56' ' ' LEU . 0.5 OUTLIER -60.45 -50.41 73.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.099 . . . . 0.0 110.303 179.983 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.595 HG22 ' CE ' ' A' ' 37' ' ' MET . 6.1 mt -48.31 -39.11 9.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.45 1.094 . . . . 0.0 109.287 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 34' ' ' LYS . . . . . 0.802 ' HE2' HG22 ' A' ' 110' ' ' VAL . 14.9 mttm -74.13 -29.65 61.91 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.547 1.154 . . . . 0.0 109.312 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 35' ' ' ASN . . . . . 0.46 ' HB3' ' NE2' ' A' ' 32' ' ' GLN . 1.0 OUTLIER -76.57 -43.65 38.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.122 . . . . 0.0 109.265 179.996 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.653 ' O ' HD12 ' A' ' 40' ' ' LEU . 8.8 mt -75.46 -13.99 60.41 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 37' ' ' MET . . . . . 0.595 ' CE ' HG22 ' A' ' 33' ' ' ILE . 4.2 ttm -63.94 -60.78 2.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 110.984 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 83.3 p -39.33 -46.25 1.56 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 0.0 109.981 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 4.8 mt-30 -43.36 -65.17 0.52 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 110.328 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 0.876 HD11 HD11 ' A' ' 53' ' ' LEU . 4.9 mp -44.22 -56.42 4.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.45 1.094 . . . . 0.0 109.348 179.944 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -48.11 -74.7 0.23 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.495 1.122 . . . . 0.0 110.976 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 74.0 p -53.67 170.9 0.1 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 0.757 . . . . 0.0 110.396 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 11.0 mtmt -76.07 62.12 1.63 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.146 . . . . 0.0 109.302 -179.961 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 1.2 mm-40 -158.97 85.24 0.81 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 110.292 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -121.82 153.95 37.66 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.474 1.108 . . . . 0.0 109.272 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 46' ' ' SER . . . . . 0.412 ' HB2' HD11 ' A' ' 49' ' ' LEU . 0.6 OUTLIER -157.98 166.71 31.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.542 1.151 . . . . 0.0 109.985 179.987 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -80.21 -30.12 38.63 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 109.975 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.96 -18.79 65.58 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.484 1.115 . . . . 0.0 109.276 -179.96 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.737 ' N ' HD23 ' A' ' 49' ' ' LEU . 0.1 OUTLIER -88.02 -65.23 1.04 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.503 1.127 . . . . 0.0 109.364 179.96 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 50' ' ' GLN . . . . . 0.781 ' HA ' HD12 ' A' ' 53' ' ' LEU . 30.4 mt-30 -45.82 -34.53 3.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 110.295 179.953 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 51' ' ' GLU . . . . . 0.416 ' HG3' ' N ' ' A' ' 52' ' ' ASN . 0.4 OUTLIER -69.96 -35.91 74.83 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.525 1.14 . . . . 0.0 110.324 179.989 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 52' ' ' ASN . . . . . 0.466 ' O ' ' N ' ' A' ' 56' ' ' LEU . 1.6 m-20 -71.99 -45.97 59.01 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.56 1.162 . . . . 0.0 109.285 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 53' ' ' LEU . . . . . 0.876 HD11 HD11 ' A' ' 40' ' ' LEU . 37.2 mt -43.54 -48.85 7.51 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 109.279 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 6.0 mt-30 -70.81 -33.57 70.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.448 1.092 . . . . 0.0 110.323 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -74.55 -14.88 60.85 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 110.285 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.605 HD13 ' HB3' ' A' ' 32' ' ' GLN . 11.0 mt -94.78 -34.25 12.57 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 109.289 -179.952 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 37.4 mt-30 -74.99 -49.3 20.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 110.314 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 8.5 t60 -57.98 -58.59 7.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 109.596 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -41.53 -49.25 4.03 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.983 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 60' ' ' THR . . . . . 0.688 HG23 ' HA ' ' A' ' 26' ' ' ILE . 47.5 m -67.32 -51.53 51.45 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.121 . . . . 0.0 110.394 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 16.8 t-20 -41.35 -53.41 3.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.302 -179.972 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 62' ' ' GLN . . . . . 0.421 ' O ' ' C ' ' A' ' 63' ' ' LEU . 1.8 mm-40 -60.93 -58.71 7.31 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.484 1.115 . . . . 0.0 110.32 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 63' ' ' LEU . . . . . 0.421 ' C ' ' O ' ' A' ' 62' ' ' GLN . 11.6 mt -38.5 -58.61 1.01 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 109.253 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -47.96 -54.93 11.25 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.52 1.138 . . . . 0.0 109.281 -179.948 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -46.35 -50.83 15.88 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.565 1.165 . . . . 0.0 109.331 179.976 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 35.7 mt-10 -59.7 -45.4 92.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.459 1.1 . . . . 0.0 110.324 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 1.3 m -50.17 -56.33 11.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 110.398 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 1.5 t-20 -55.11 -38.16 67.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.527 1.142 . . . . 0.0 109.294 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 29.4 mt-10 -66.5 -39.25 88.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 110.298 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 62.1 mt -75.26 -39.81 59.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 109.31 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 70.4 mt -61.6 -17.97 57.42 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.512 1.132 . . . . 0.0 109.311 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -92.55 -36.31 13.11 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.145 . . . . 0.0 109.246 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 73' ' ' GLU . . . . . 0.55 ' HG3' HD13 ' A' ' 15' ' ' ILE . 5.9 pt-20 -76.12 -23.5 54.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.109 . . . . 0.0 110.302 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 74' ' ' LEU . . . . . 0.618 HD22 ' CE2' ' A' ' 12' ' ' PHE . 1.7 mt -66.67 -64.19 0.91 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 109.262 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -59.02 -22.06 54.34 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.512 1.132 . . . . 0.0 110.95 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -62.91 -42.56 99.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.462 0.742 . . . . 0.0 109.959 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 77' ' ' LEU . . . . . 0.585 HD11 HD12 ' A' ' 15' ' ' ILE . 59.7 mt -43.14 156.89 0.25 Allowed Pre-proline 0 C--N 1.324 -0.517 0 O-C-N 124.516 1.135 . . . . 0.0 109.293 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 -164.78 0.25 Allowed 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.487 1.783 . . . . 0.0 110.95 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 79' ' ' LEU . . . . . 0.426 ' HA ' ' HD3' ' A' ' 80' ' ' PRO . 1.4 mt -119.28 141.78 31.19 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.458 1.099 . . . . 0.0 109.271 -179.96 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 80' ' ' PRO . . . . . 0.426 ' HD3' ' HA ' ' A' ' 79' ' ' LEU . 18.2 Cg_endo -75.02 152.11 40.26 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.507 1.793 . . . . 0.0 110.996 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 81' ' ' LEU . . . . . 0.681 HD22 ' H ' ' A' ' 81' ' ' LEU . 2.3 mm? -48.06 -37.08 14.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 109.286 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -86.09 149.61 25.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 110.045 179.944 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 22.9 m -87.39 -33.37 19.14 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.126 . . . . 0.0 110.407 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -49.93 -33.58 17.93 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.154 . . . . 0.0 110.033 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 42.2 mm-40 -83.66 -25.7 30.51 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.488 1.118 . . . . 0.0 110.277 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 86' ' ' GLN . . . . . 0.425 ' HG2' ' CD2' ' A' ' 79' ' ' LEU . 64.4 mt-30 -63.84 -35.19 79.83 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.518 1.136 . . . . 0.0 110.342 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -76.71 -58.09 3.48 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.536 1.147 . . . . 0.0 110.279 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 6.4 mt-30 -47.67 -31.43 4.63 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.516 1.135 . . . . 0.0 110.268 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 13.9 mt-30 -65.72 -67.99 0.4 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.49 1.119 . . . . 0.0 110.268 -179.953 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 10.3 ptm180 -58.2 -39.64 79.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 110.304 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 91' ' ' LEU . . . . . 0.4 HD23 ' HA ' ' A' ' 91' ' ' LEU . 20.2 mt -52.26 -51.89 55.81 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 109.331 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 92' ' ' GLN . . . . . 0.443 ' C ' HD12 ' A' ' 96' ' ' LEU . 14.1 mm100 -56.46 -62.98 1.35 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.5 1.125 . . . . 0.0 110.295 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 3.0 ttpt -45.68 -53.45 9.32 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 109.3 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 22.5 mm-40 -45.1 -52.23 9.36 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.507 1.129 . . . . 0.0 110.32 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 1.2 mmt180 -63.55 -41.93 98.39 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.478 1.111 . . . . 0.0 110.274 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 96' ' ' LEU . . . . . 0.443 HD12 ' C ' ' A' ' 92' ' ' GLN . 1.3 mt -60.18 -43.63 95.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.129 . . . . 0.0 109.262 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 2.2 mtp -60.12 -37.22 79.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.134 . . . . 0.0 111.006 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -78.29 -46.69 19.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.441 1.088 . . . . 0.0 109.306 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 -60.31 -49.05 79.13 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 109.324 179.956 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 100' ' ' PHE . . . . . 0.525 ' HB2' HD11 ' A' ' 23' ' ' ILE . 24.0 t80 -53.62 -30.2 41.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.54 1.15 . . . . 0.0 111.007 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 101' ' ' SER . . . . . 0.423 ' O ' ' N ' ' A' ' 104' ' ' LEU . 0.3 OUTLIER -70.12 -56.09 7.76 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.441 1.088 . . . . 0.0 110.041 179.986 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -45.65 -40.58 9.27 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.534 1.146 . . . . 0.0 109.31 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -72.87 -37.56 67.3 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.127 . . . . 0.0 109.283 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 104' ' ' LEU . . . . . 0.423 ' N ' ' O ' ' A' ' 101' ' ' SER . 10.8 tp -63.23 -60.01 3.97 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.47 1.106 . . . . 0.0 109.343 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 58.6 t-20 -41.98 -45.04 3.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 109.293 179.964 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 106' ' ' ASN . . . . . 0.784 ' HB3' HG21 ' A' ' 30' ' ' THR . 0.9 OUTLIER -50.78 -62.95 1.3 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 109.3 -179.983 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 107' ' ' PHE . . . . . 0.416 ' O ' ' N ' ' A' ' 111' ' ' GLN . 6.4 t80 -47.11 -48.29 22.99 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.111 . . . . 0.0 111.007 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 15.6 mt-30 -55.34 -58.97 5.52 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.475 1.109 . . . . 0.0 110.296 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -54.22 -20.57 7.17 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.135 . . . . 0.0 109.309 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 110' ' ' VAL . . . . . 0.835 ' O ' HG23 ' A' ' 114' ' ' VAL . 38.5 t -89.75 -31.78 5.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.501 1.126 . . . . 0.0 109.259 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 111' ' ' GLN . . . . . 0.416 ' N ' ' O ' ' A' ' 107' ' ' PHE . 2.4 pt20 -69.11 -35.74 76.77 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 110.307 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -76.25 -32.02 58.63 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.535 1.147 . . . . 0.0 110.292 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -76.25 -24.21 54.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 110.286 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 114' ' ' VAL . . . . . 0.835 HG23 ' O ' ' A' ' 110' ' ' VAL . 39.3 t -74.1 -67.67 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.468 1.105 . . . . 0.0 109.312 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -41.03 -47.65 3.11 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.522 1.139 . . . . 0.0 110.038 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 5.0 mt-10 -54.78 -43.78 73.11 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 0.0 110.312 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 117' ' ' LYS . . . . . 0.435 ' N ' ' O ' ' A' ' 114' ' ' VAL . 7.5 mmmt -58.87 -51.45 69.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.458 1.098 . . . . 0.0 109.26 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 118' ' ' GLU . . . . . 0.793 ' O ' HD12 ' A' ' 122' ' ' ILE . 4.7 mm-40 -66.31 -16.41 64.02 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.527 1.142 . . . . 0.0 110.293 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -82.07 -49.3 10.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 109.324 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 120' ' ' GLU . . . . . 0.646 ' O ' ' HB3' ' A' ' 123' ' ' ALA . 4.6 mt-10 -63.07 -29.29 70.69 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.502 1.126 . . . . 0.0 110.276 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 18.2 m -61.52 -46.78 88.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 0.0 109.999 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 122' ' ' ILE . . . . . 0.793 HD12 ' O ' ' A' ' 118' ' ' GLU . 2.4 mt -56.88 -25.06 21.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.474 1.108 . . . . 0.0 109.289 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 123' ' ' ALA . . . . . 0.646 ' HB3' ' O ' ' A' ' 120' ' ' GLU . . . -63.96 -45.97 86.77 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.522 1.139 . . . . 0.0 109.291 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 124' ' ' ARG . . . . . 0.445 ' O ' ' CB ' ' A' ' 125' ' ' SER . 0.0 OUTLIER -160.29 -63.56 0.07 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 110.313 -179.993 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 125' ' ' SER . . . . . 0.445 ' CB ' ' O ' ' A' ' 124' ' ' ARG . 0.5 OUTLIER 81.54 71.77 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.539 1.15 . . . . 0.0 109.998 -179.988 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . 39.54 -149.44 0.11 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.497 1.123 . . . . 0.0 111.0 179.953 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 94.87 0.96 Allowed 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.507 1.793 . . . . 0.0 111.0 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -163.89 -64.74 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.494 1.121 . . . . 0.0 110.025 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 70.65 88.64 0.11 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.105 . . . . 0.0 110.024 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.984 0 O-C-N 124.512 1.133 . . . . 0.0 111.021 -179.999 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.981 0 N-CA-C 111.011 -0.836 . . . . 0.0 111.011 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 22.7 p -115.53 127.69 55.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.446 0.733 . . . . 0.0 110.006 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 28.3 t -86.82 144.26 27.11 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.538 1.149 . . . . 0.0 110.032 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 92.49 126.68 4.03 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.501 1.126 . . . . 0.0 111.033 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -165.11 -53.05 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 0.77 . . . . 0.0 109.97 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 93.4 p 42.05 82.1 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.523 1.139 . . . . 0.0 110.025 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 93.0 117.09 2.52 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.503 1.127 . . . . 0.0 110.974 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 1.4 mm-40 175.58 162.85 0.3 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.472 0.748 . . . . 0.0 110.286 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.419 ' O ' ' N ' ' A' ' 11' ' ' ASP . 2.9 mm? -49.09 153.45 0.92 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.459 1.099 . . . . 0.0 109.318 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 42.0 mtt180 -69.22 63.7 0.14 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.446 1.091 . . . . 0.0 110.323 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' ASP . . . . . 0.419 ' N ' ' O ' ' A' ' 9' ' ' LEU . 27.4 t0 -96.98 160.77 14.16 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.106 . . . . 0.0 109.316 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 12' ' ' PHE . . . . . 0.622 ' CE1' HD11 ' A' ' 16' ' ' ILE . 25.0 t80 -39.5 -54.03 2.0 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.525 1.141 . . . . 0.0 110.972 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 13' ' ' SER . . . . . 0.409 ' O ' ' C ' ' A' ' 14' ' ' SER . 0.4 OUTLIER -57.07 -69.86 0.14 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.538 1.149 . . . . 0.0 110.02 -179.983 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 14' ' ' SER . . . . . 0.409 ' C ' ' O ' ' A' ' 13' ' ' SER . 2.0 m -38.82 -46.94 1.34 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.476 1.11 . . . . 0.0 109.977 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 15' ' ' ILE . . . . . 0.427 ' O ' ' C ' ' A' ' 16' ' ' ILE . 18.9 mt -64.3 -66.3 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.522 1.138 . . . . 0.0 109.267 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 16' ' ' ILE . . . . . 0.871 HD13 HD11 ' A' ' 96' ' ' LEU . 0.7 OUTLIER -38.08 -65.35 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.133 . . . . 0.0 109.29 -179.975 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 38.2 mt-30 -42.51 -47.17 5.06 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 110.306 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 90.5 m -62.08 -41.16 97.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.134 . . . . 0.0 110.409 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 22.1 m -63.22 -50.82 68.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.482 1.114 . . . . 0.0 108.32 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 5.0 t -51.04 -54.64 22.9 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 109.952 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -54.2 -60.51 8.37 Favored Glycine 0 CA--C 1.531 1.064 0 O-C-N 124.499 1.124 . . . . 0.0 110.974 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 80.4 m-20 -43.45 -55.97 3.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 0.764 . . . . 0.0 109.266 -179.958 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 23' ' ' ILE . . . . . 0.67 ' HA ' HD12 ' A' ' 26' ' ' ILE . 66.4 mt -41.43 -63.08 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.523 1.14 . . . . 0.0 109.291 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 61.3 mt-30 -39.26 -62.61 0.63 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.478 1.111 . . . . 0.0 110.279 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 25' ' ' ARG . . . . . 0.421 ' O ' ' N ' ' A' ' 28' ' ' GLN . 0.0 OUTLIER -46.67 -55.78 7.18 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.145 . . . . 0.0 110.327 179.982 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.811 ' HA ' HG23 ' A' ' 60' ' ' THR . 19.3 mt -43.79 -50.55 1.59 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.464 1.103 . . . . 0.0 109.302 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 1.5 t -68.4 -32.46 72.52 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.475 1.11 . . . . 0.0 110.009 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 28' ' ' GLN . . . . . 0.421 ' N ' ' O ' ' A' ' 25' ' ' ARG . 13.1 mt-30 -65.53 -65.78 0.63 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 0.0 110.263 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.705 ' HB3' ' OG1' ' A' ' 60' ' ' THR . . . -48.15 -40.78 24.87 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.11 . . . . 0.0 109.26 -179.949 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 30' ' ' THR . . . . . 0.858 HG21 ' HB3' ' A' ' 106' ' ' ASN . 1.7 m -61.27 -28.32 69.1 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 110.383 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.414 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -79.4 -39.03 33.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.427 1.08 . . . . 0.0 109.297 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -59.27 -38.13 79.37 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.5 1.125 . . . . 0.0 110.287 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.691 HD12 ' O ' ' A' ' 29' ' ' ALA . 1.8 mt -65.31 -46.49 90.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.499 1.124 . . . . 0.0 109.34 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 34' ' ' LYS . . . . . 0.8 ' HE2' HG22 ' A' ' 110' ' ' VAL . 21.4 mttm -66.26 -34.39 77.89 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.528 1.142 . . . . 0.0 109.331 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 14.2 m-20 -73.82 -46.4 45.37 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.435 1.084 . . . . 0.0 109.333 179.954 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.567 HD23 ' NE2' ' A' ' 39' ' ' GLN . 41.4 mt -72.88 -13.66 61.32 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.515 1.134 . . . . 0.0 109.317 179.929 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 37' ' ' MET . . . . . 0.51 ' CE ' HG22 ' A' ' 33' ' ' ILE . 2.8 ttm -61.7 -70.05 0.21 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 111.003 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 38' ' ' SER . . . . . 0.431 ' O ' ' N ' ' A' ' 41' ' ' GLY . 0.3 OUTLIER -44.68 -45.5 9.79 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.523 1.14 . . . . 0.0 109.974 -179.968 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.567 ' NE2' HD23 ' A' ' 36' ' ' LEU . 14.8 mt-30 -43.12 -53.44 4.96 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 110.319 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 0.974 HD11 HD11 ' A' ' 53' ' ' LEU . 2.3 mt -52.21 -37.09 53.93 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.102 . . . . 0.0 109.242 -179.953 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 41' ' ' GLY . . . . . 0.431 ' N ' ' O ' ' A' ' 38' ' ' SER . . . -83.68 50.23 4.37 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.512 1.132 . . . . 0.0 111.0 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 1.2 m -164.9 131.37 2.89 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.453 0.737 . . . . 0.0 110.458 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 6.2 mptt 73.59 -179.58 0.2 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.54 1.15 . . . . 0.0 109.3 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 1.9 mm-40 -47.46 -78.29 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 1.13 . . . . 0.0 110.278 -179.939 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 23.1 p30 -169.22 -173.83 1.84 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.133 . . . . 0.0 109.323 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -168.58 121.34 0.83 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.436 1.085 . . . . 0.0 109.978 -179.948 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -80.62 -47.97 13.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 0.0 109.973 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -44.13 -54.22 5.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.135 . . . . 0.0 109.292 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.496 HD21 ' CB ' ' A' ' 39' ' ' GLN . 0.0 OUTLIER -46.25 -69.88 0.12 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 109.295 -179.97 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 50' ' ' GLN . . . . . 0.858 ' HA ' HD12 ' A' ' 53' ' ' LEU . 0.4 OUTLIER -37.26 -49.52 0.94 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 110.287 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -52.26 -49.82 63.31 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 110.298 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 52' ' ' ASN . . . . . 0.43 ' N ' ' O ' ' A' ' 49' ' ' LEU . 1.9 t-20 -55.06 -51.55 65.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 53' ' ' LEU . . . . . 0.974 HD11 HD11 ' A' ' 40' ' ' LEU . 33.2 mt -41.9 -63.63 0.7 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.475 1.109 . . . . 0.0 109.315 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 54' ' ' GLN . . . . . 0.428 ' O ' ' N ' ' A' ' 57' ' ' GLN . 0.3 OUTLIER -49.39 -68.19 0.2 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 110.285 179.985 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -38.37 -43.48 0.82 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.132 . . . . 0.0 110.286 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 4.4 mt -63.69 -51.45 65.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 0.0 109.288 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 57' ' ' GLN . . . . . 0.428 ' N ' ' O ' ' A' ' 54' ' ' GLN . 36.1 mt-30 -52.67 -60.07 3.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 110.265 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 84.0 t60 -46.83 -56.21 6.66 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.522 1.139 . . . . 0.0 109.625 -179.958 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 3.5 m -40.13 -60.56 1.03 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.981 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 60' ' ' THR . . . . . 0.811 HG23 ' HA ' ' A' ' 26' ' ' ILE . 40.3 m -60.74 -40.21 91.55 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.478 1.112 . . . . 0.0 110.409 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 19.1 t-20 -47.41 -60.45 2.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.492 1.12 . . . . 0.0 109.273 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 62' ' ' GLN . . . . . 0.411 ' O ' ' C ' ' A' ' 63' ' ' LEU . 3.8 mm-40 -53.8 -60.05 3.82 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 1.115 . . . . 0.0 110.317 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 63' ' ' LEU . . . . . 0.411 ' C ' ' O ' ' A' ' 62' ' ' GLN . 10.5 mt -38.81 -53.26 1.7 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.477 1.11 . . . . 0.0 109.315 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -49.3 -56.96 7.74 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 109.274 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 7.6 mtmt -44.83 -43.05 8.43 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.53 1.144 . . . . 0.0 109.344 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -72.13 -49.8 33.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 110.306 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 2.0 m -47.86 -55.2 10.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.467 1.105 . . . . 0.0 110.429 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 13.5 t-20 -59.34 -50.17 75.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.131 . . . . 0.0 109.284 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 3.8 mm-40 -54.96 -41.85 71.63 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.526 1.141 . . . . 0.0 110.301 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.515 ' CD2' ' OE2' ' A' ' 73' ' ' GLU . 74.5 mt -67.08 -52.47 41.63 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.548 1.155 . . . . 0.0 109.329 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 46.9 mt -50.34 -22.5 1.85 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 109.336 179.959 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 59.9 mttt -80.63 -49.13 11.66 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.449 1.093 . . . . 0.0 109.281 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 73' ' ' GLU . . . . . 0.515 ' OE2' ' CD2' ' A' ' 70' ' ' LEU . 3.3 pt-20 -63.27 -29.11 70.5 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.53 1.144 . . . . 0.0 110.308 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 74' ' ' LEU . . . . . 0.706 HD11 HG12 ' A' ' 16' ' ' ILE . 0.4 OUTLIER -55.15 -70.18 0.11 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.52 1.137 . . . . 0.0 109.304 -179.976 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -53.43 -30.07 40.34 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.473 1.108 . . . . 0.0 110.99 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 9.2 m -57.7 -38.42 75.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.507 0.769 . . . . 0.0 109.988 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 60.0 mt -49.09 156.31 0.98 Allowed Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 109.276 -179.953 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 -166.73 0.36 Allowed 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.45 1.763 . . . . 0.0 110.983 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.5 mt -130.6 149.65 74.11 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.136 . . . . 0.0 109.26 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 165.88 30.33 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.537 1.809 . . . . 0.0 111.013 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -68.36 -32.41 72.48 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.451 1.094 . . . . 0.0 109.309 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -82.35 136.98 34.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 110.019 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 85.3 m -75.84 -37.9 58.57 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.472 1.107 . . . . 0.0 110.41 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 84' ' ' SER . . . . . 0.444 ' O ' ' CG ' ' A' ' 88' ' ' GLN . 0.4 OUTLIER -49.34 -32.36 11.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.45 1.094 . . . . 0.0 110.003 179.956 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 10.4 mm-40 -87.94 -31.27 19.5 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.099 . . . . 0.0 110.305 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 31.0 mt-30 -52.83 -69.75 0.11 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.476 1.11 . . . . 0.0 110.268 -179.972 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 87' ' ' ARG . . . . . 0.493 ' CZ ' ' HB3' ' A' ' 87' ' ' ARG . 4.6 ptp180 -51.34 -46.75 62.77 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.498 1.124 . . . . 0.0 110.284 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 88' ' ' GLN . . . . . 0.444 ' CG ' ' O ' ' A' ' 84' ' ' SER . 61.9 mm-40 -51.97 -32.27 32.81 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.453 1.095 . . . . 0.0 110.314 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 89' ' ' GLN . . . . . 0.532 ' HG2' ' CE2' ' A' ' 12' ' ' PHE . 0.0 OUTLIER -70.92 -67.08 0.53 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 0.0 110.302 -179.997 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -52.99 -36.28 60.16 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.148 . . . . 0.0 110.297 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 62.9 mt -60.04 -46.04 90.82 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 109.238 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 7.0 mm-40 -60.04 -45.19 93.63 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 110.311 -179.958 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 93' ' ' LYS . . . . . 0.444 ' HG3' HD13 ' A' ' 74' ' ' LEU . 6.6 ttpt -62.86 -51.05 68.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.456 1.097 . . . . 0.0 109.265 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 11.4 mm-40 -41.84 -57.05 2.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 0.0 110.328 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 95' ' ' ARG . . . . . 0.401 ' O ' ' OD1' ' A' ' 99' ' ' ASP . 0.6 OUTLIER -58.08 -48.61 79.61 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.521 1.138 . . . . 0.0 110.321 179.93 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 96' ' ' LEU . . . . . 0.871 HD11 HD13 ' A' ' 16' ' ' ILE . 49.4 mt -48.25 -47.34 36.03 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.107 . . . . 0.0 109.312 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 97' ' ' MET . . . . . 0.435 ' HA ' ' HE2' ' A' ' 97' ' ' MET . 0.1 OUTLIER -56.85 -50.33 72.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 110.976 -179.966 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -64.49 -60.56 3.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.276 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 99' ' ' ASP . . . . . 0.401 ' OD1' ' O ' ' A' ' 95' ' ' ARG . 0.9 OUTLIER -40.17 -56.4 1.92 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 109.301 -179.983 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 100' ' ' PHE . . . . . 0.4 ' O ' ' HB3' ' A' ' 103' ' ' ALA . 10.4 t80 -51.17 -55.11 19.57 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.114 . . . . 0.0 111.043 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 101' ' ' SER . . . . . 0.54 ' O ' ' N ' ' A' ' 105' ' ' ASN . 0.0 OUTLIER -44.93 -70.02 0.12 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.54 1.15 . . . . 0.0 110.026 179.977 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 102' ' ' ALA . . . . . 0.474 ' C ' ' O ' ' A' ' 101' ' ' SER . . . -34.97 -40.81 0.12 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 0.0 109.326 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 103' ' ' ALA . . . . . 0.4 ' HB3' ' O ' ' A' ' 100' ' ' PHE . . . -76.48 -52.76 9.19 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.56 1.162 . . . . 0.0 109.282 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 104' ' ' LEU . . . . . 0.655 HD13 ' N ' ' A' ' 105' ' ' ASN . 0.2 OUTLIER -56.5 -54.49 45.15 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.477 1.11 . . . . 0.0 109.281 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 105' ' ' ASN . . . . . 0.655 ' N ' HD13 ' A' ' 104' ' ' LEU . 4.0 t-20 -46.45 -44.21 17.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.527 1.142 . . . . 0.0 109.317 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 106' ' ' ASN . . . . . 0.858 ' HB3' HG21 ' A' ' 30' ' ' THR . 1.0 OUTLIER -52.65 -56.15 17.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.243 -179.981 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 107' ' ' PHE . . . . . . . . . . . . . 8.8 t80 -56.04 -35.65 67.14 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.533 1.146 . . . . 0.0 111.008 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 5.3 mm-40 -63.19 -58.08 8.39 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.493 1.121 . . . . 0.0 110.34 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -56.35 -22.2 29.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 0.0 109.281 -179.961 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 110' ' ' VAL . . . . . 0.8 HG22 ' HE2' ' A' ' 34' ' ' LYS . 53.2 t -87.27 -28.36 5.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.491 1.119 . . . . 0.0 109.324 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 1.7 pt20 -72.18 -34.7 68.63 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.147 . . . . 0.0 110.301 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 1.6 ppt_? -81.39 -30.22 33.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.59 1.181 . . . . 0.0 110.337 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -78.47 -19.21 53.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 110.298 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 114' ' ' VAL . . . . . 0.792 HG23 ' O ' ' A' ' 110' ' ' VAL . 17.6 t -81.2 -52.63 13.74 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.44 1.087 . . . . 0.0 109.306 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 4.0 m -47.84 -46.7 31.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 110.016 -179.968 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 116' ' ' GLU . . . . . 0.442 ' O ' ' N ' ' A' ' 119' ' ' LYS . 1.7 tm-20 -53.31 -55.2 26.67 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.488 1.118 . . . . 0.0 110.31 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -47.88 -40.24 21.05 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.539 1.149 . . . . 0.0 109.256 -179.945 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 4.1 mm-40 -75.56 -26.19 57.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 0.0 110.331 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 119' ' ' LYS . . . . . 0.473 ' O ' ' HB2' ' A' ' 123' ' ' ALA . 13.0 mttm -74.54 -23.25 58.77 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.485 1.115 . . . . 0.0 109.31 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -82.95 -37.29 24.31 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 110.307 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 12.9 t -61.44 -58.02 9.85 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.559 1.162 . . . . 0.0 109.989 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 122' ' ' ILE . . . . . . . . . . . . . 2.5 mt -60.31 -29.94 45.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 109.284 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 123' ' ' ALA . . . . . 0.473 ' HB2' ' O ' ' A' ' 119' ' ' LYS . . . -61.59 -97.13 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.512 1.132 . . . . 0.0 109.311 179.941 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 2.4 mtt180 -129.65 -65.66 0.83 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.477 1.111 . . . . 0.0 110.318 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 19.5 p 57.42 108.59 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.113 . . . . 0.0 110.016 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . 68.68 -148.7 48.65 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.485 1.116 . . . . 0.0 111.012 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 178.51 7.17 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.499 1.789 . . . . 0.0 110.994 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 29.1 t -168.55 80.02 0.15 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 110.026 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -105.21 87.93 2.74 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 0.0 110.011 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.976 0 O-C-N 124.497 1.123 . . . . 0.0 111.021 179.998 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.999 0 N-CA-C 110.942 -0.863 . . . . 0.0 110.942 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -76.32 100.32 5.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.469 0.746 . . . . 0.0 109.994 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 178.56 152.7 0.33 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 0.0 110.032 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 167.12 170.79 32.44 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.505 1.128 . . . . 0.0 110.954 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -145.21 170.61 15.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.546 0.792 . . . . 0.0 109.998 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 70.1 m -139.86 140.7 36.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 109.983 -179.944 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 78.34 82.65 0.62 Allowed Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.504 1.127 . . . . 0.0 110.978 179.955 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 176.52 168.04 0.48 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 0.767 . . . . 0.0 110.268 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -51.22 172.44 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.528 1.142 . . . . 0.0 109.325 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.445 ' NH1' ' OE1' ' A' ' 73' ' ' GLU . 1.5 mtm180 -69.75 72.15 0.37 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 110.296 -179.958 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 11' ' ' ASP . . . . . 0.444 ' O ' ' N ' ' A' ' 14' ' ' SER . 13.2 t70 -80.87 150.9 28.89 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 109.325 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 12' ' ' PHE . . . . . 0.826 ' CE1' HD11 ' A' ' 16' ' ' ILE . 21.9 t80 -34.87 -60.32 0.45 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 110.973 -179.961 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -52.7 -45.65 66.98 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 110.006 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 14' ' ' SER . . . . . 0.444 ' N ' ' O ' ' A' ' 11' ' ' ASP . 74.7 m -58.9 -28.59 66.33 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.456 1.098 . . . . 0.0 110.015 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 15' ' ' ILE . . . . . 0.778 HD12 HD11 ' A' ' 77' ' ' LEU . 19.8 mt -86.45 -33.44 7.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 109.326 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 16' ' ' ILE . . . . . 0.826 HD11 ' CE1' ' A' ' 12' ' ' PHE . 4.1 mm -57.68 -67.69 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.52 1.138 . . . . 0.0 109.299 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 17' ' ' GLN . . . . . 0.4 ' C ' ' O ' ' A' ' 16' ' ' ILE . 0.0 OUTLIER -38.97 -59.45 0.97 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.31 -179.972 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 87.1 m -50.4 -44.51 55.09 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.508 1.13 . . . . 0.0 110.413 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 19' ' ' CYS . . . . . 0.565 ' HB3' HD22 ' A' ' 96' ' ' LEU . 26.4 m -61.2 -50.99 70.88 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.142 . . . . 0.0 108.318 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 4.6 t -56.07 -62.87 1.42 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 110.059 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -46.45 -58.29 5.99 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.458 1.099 . . . . 0.0 111.022 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 87.6 m-20 -42.11 -59.03 1.9 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.548 0.793 . . . . 0.0 109.338 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 23' ' ' ILE . . . . . 0.687 ' HA ' HD12 ' A' ' 26' ' ' ILE . 60.3 mt -41.81 -60.42 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 0.0 109.332 179.936 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 2.2 mt-30 -41.56 -62.15 0.93 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 110.287 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 25' ' ' ARG . . . . . 0.423 ' O ' ' N ' ' A' ' 28' ' ' GLN . 0.0 OUTLIER -46.98 -56.47 6.35 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.455 1.097 . . . . 0.0 110.291 179.966 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.782 ' HA ' HG23 ' A' ' 60' ' ' THR . 25.7 mt -42.09 -53.38 0.75 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.489 1.118 . . . . 0.0 109.297 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -65.09 -35.49 81.29 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 110.037 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 28' ' ' GLN . . . . . 0.426 ' O ' ' N ' ' A' ' 31' ' ' ALA . 13.1 mt-30 -63.13 -66.36 0.55 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 110.26 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.641 ' HB3' ' OG1' ' A' ' 60' ' ' THR . . . -46.82 -42.01 16.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.332 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 30' ' ' THR . . . . . 0.766 HG21 ' HB3' ' A' ' 106' ' ' ASN . 2.2 m -58.18 -32.33 68.12 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 110.416 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.426 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -73.8 -40.05 63.68 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 109.333 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 32' ' ' GLN . . . . . 0.574 ' HB3' HD13 ' A' ' 56' ' ' LEU . 0.5 OUTLIER -56.85 -44.74 82.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.56 1.163 . . . . 0.0 110.274 -179.96 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.629 HG22 ' CE ' ' A' ' 37' ' ' MET . 2.7 mt -61.47 -43.09 96.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 109.329 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 34' ' ' LYS . . . . . 0.732 ' HE2' HG21 ' A' ' 110' ' ' VAL . 31.2 mtmt -65.99 -34.65 78.58 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 109.289 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 6.9 m-20 -74.11 -48.04 32.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.123 . . . . 0.0 109.305 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.713 ' O ' HD12 ' A' ' 40' ' ' LEU . 22.4 mt -70.74 -13.4 62.05 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.529 1.143 . . . . 0.0 109.328 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 37' ' ' MET . . . . . 0.629 ' CE ' HG22 ' A' ' 33' ' ' ILE . 2.6 ttm -62.78 -68.56 0.33 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 110.991 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 38' ' ' SER . . . . . 0.412 ' C ' ' O ' ' A' ' 37' ' ' MET . 0.3 OUTLIER -38.6 -49.28 1.52 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.513 1.133 . . . . 0.0 110.015 -179.983 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.402 ' O ' ' C ' ' A' ' 40' ' ' LEU . 9.6 mt-30 -40.55 -66.06 0.35 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 110.303 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 1.042 HD11 HD11 ' A' ' 53' ' ' LEU . 1.4 mp -40.09 -38.46 0.74 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 109.276 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 41' ' ' GLY . . . . . 0.409 ' N ' ' O ' ' A' ' 38' ' ' SER . . . -91.06 49.47 3.03 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.448 1.092 . . . . 0.0 110.977 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 2.5 m -159.86 -50.59 0.05 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 0.768 . . . . 0.0 110.36 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.6 177.28 4.89 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 109.323 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 7.1 mp0 -45.56 -67.49 0.28 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.421 1.076 . . . . 0.0 110.302 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -175.32 -48.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 109.284 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 66.33 127.24 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.446 1.091 . . . . 0.0 109.981 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 69.8 m -73.76 -45.51 51.37 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.528 1.143 . . . . 0.0 109.967 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.04 -29.1 27.79 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.554 1.158 . . . . 0.0 109.336 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.413 ' O ' ' N ' ' A' ' 52' ' ' ASN . 0.5 OUTLIER -66.94 -72.02 0.18 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.56 1.163 . . . . 0.0 109.263 -179.997 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 50' ' ' GLN . . . . . 0.639 ' HA ' HD12 ' A' ' 53' ' ' LEU . 82.2 mt-30 -45.63 -50.94 12.87 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 110.365 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 51' ' ' GLU . . . . . 0.401 ' HG3' ' N ' ' A' ' 52' ' ' ASN . 0.0 OUTLIER -53.45 -27.93 27.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 0.0 110.263 -179.985 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 52' ' ' ASN . . . . . 0.49 ' HB3' HD13 ' A' ' 36' ' ' LEU . 0.6 OUTLIER -78.59 -48.09 15.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.475 1.109 . . . . 0.0 109.284 -179.976 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 53' ' ' LEU . . . . . 1.042 HD11 HD11 ' A' ' 40' ' ' LEU . 17.7 mt -50.85 -61.78 2.01 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.122 . . . . 0.0 109.371 179.932 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 24.6 mm100 -47.07 -66.34 0.42 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 110.309 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -40.52 -51.94 2.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.118 . . . . 0.0 110.309 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.574 HD13 ' HB3' ' A' ' 32' ' ' GLN . 7.3 mt -54.57 -59.26 4.94 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.557 1.16 . . . . 0.0 109.263 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 57' ' ' GLN . . . . . 0.433 ' HA ' ' CZ ' ' A' ' 107' ' ' PHE . 37.6 mt-30 -49.14 -62.01 1.77 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.156 . . . . 0.0 110.305 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 58' ' ' HIS . . . . . 0.461 ' CD2' HE21 ' A' ' 62' ' ' GLN . 1.5 t-160 -44.01 -57.31 3.42 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.497 1.123 . . . . 0.0 109.579 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 2.2 m -41.19 -60.32 1.27 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.458 1.099 . . . . 0.0 110.05 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 60' ' ' THR . . . . . 0.782 HG23 ' HA ' ' A' ' 26' ' ' ILE . 53.8 m -59.62 -40.6 88.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 110.415 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 7.6 t30 -46.44 -61.33 1.85 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.463 1.102 . . . . 0.0 109.292 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 62' ' ' GLN . . . . . 0.461 HE21 ' CD2' ' A' ' 58' ' ' HIS . 2.1 mm-40 -56.76 -56.99 14.46 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 110.294 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 63' ' ' LEU . . . . . 0.416 ' C ' ' O ' ' A' ' 62' ' ' GLN . 6.2 mt -39.03 -50.56 1.81 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.448 1.092 . . . . 0.0 109.287 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -56.86 -53.12 61.58 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.119 . . . . 0.0 109.306 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 5.3 mtmt -46.13 -43.92 15.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 109.282 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 29.0 mt-10 -71.48 -50.02 35.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 110.278 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 7.5 m -48.62 -56.05 9.51 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.459 1.099 . . . . 0.0 110.383 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 14.4 t-20 -57.26 -40.25 77.29 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.561 1.163 . . . . 0.0 109.316 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -63.98 -42.26 97.29 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.486 1.116 . . . . 0.0 110.294 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.42 HD22 HG23 ' A' ' 15' ' ' ILE . 70.0 mt -68.53 -48.35 64.55 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.477 1.111 . . . . 0.0 109.322 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 71' ' ' LEU . . . . . 0.611 HD13 ' HE3' ' A' ' 97' ' ' MET . 61.6 mt -54.0 -21.48 8.28 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.451 1.094 . . . . 0.0 109.245 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 72' ' ' LYS . . . . . 0.419 ' HG2' ' N ' ' A' ' 73' ' ' GLU . 0.2 OUTLIER -88.72 -36.79 15.97 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.546 1.153 . . . . 0.0 109.338 179.986 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 73' ' ' GLU . . . . . 0.456 ' HG3' HD13 ' A' ' 15' ' ' ILE . 5.4 pt-20 -76.98 -24.54 52.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.145 . . . . 0.0 110.296 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 74' ' ' LEU . . . . . 0.551 HD22 ' CE2' ' A' ' 12' ' ' PHE . 1.2 mt -62.96 -67.72 0.4 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.441 1.088 . . . . 0.0 109.316 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -56.0 -25.73 46.76 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.552 1.157 . . . . 0.0 110.975 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -60.13 -39.51 86.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.442 0.731 . . . . 0.0 110.034 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 77' ' ' LEU . . . . . 0.778 HD11 HD12 ' A' ' 15' ' ' ILE . 48.8 mt -48.08 157.37 0.65 Allowed Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.131 . . . . 0.0 109.271 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 -166.44 0.34 Allowed 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.497 1.788 . . . . 0.0 110.999 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.4 mt -122.92 145.06 44.59 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 109.298 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 167.69 26.49 Favored 'Trans proline' 0 C--N 1.359 1.13 0 O-C-N 124.472 1.775 . . . . 0.0 110.985 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.29 -32.69 72.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 0.0 109.289 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -84.89 146.89 27.05 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.127 . . . . 0.0 109.983 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 83' ' ' THR . . . . . 0.416 ' O ' ' N ' ' A' ' 86' ' ' GLN . 90.7 m -82.47 -44.5 15.93 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 110.425 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -41.38 -34.41 0.52 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.992 -179.955 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 28.8 mm-40 -82.72 -42.6 17.85 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.452 1.095 . . . . 0.0 110.316 179.956 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 86' ' ' GLN . . . . . 0.416 ' N ' ' O ' ' A' ' 83' ' ' THR . 49.6 mt-30 -47.42 -45.98 25.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.148 . . . . 0.0 110.32 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.08 -61.24 1.95 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.486 1.116 . . . . 0.0 110.263 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 99.1 mm-40 -44.74 -28.72 0.66 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.118 . . . . 0.0 110.277 -179.951 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 22.6 mt-30 -70.34 -67.77 0.47 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 0.0 110.31 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 1.8 ptm85 -57.9 -36.92 73.11 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 110.308 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 33.5 mt -55.35 -56.56 18.65 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.531 1.145 . . . . 0.0 109.31 179.943 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 92' ' ' GLN . . . . . 0.408 ' C ' HD12 ' A' ' 96' ' ' LEU . 23.1 mm-40 -53.11 -59.01 5.09 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 1.128 . . . . 0.0 110.279 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -49.2 -53.57 20.68 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 109.321 -179.958 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 14.5 mm-40 -42.83 -56.47 3.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.13 . . . . 0.0 110.334 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 25.5 mmt180 -60.76 -42.78 98.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.462 1.101 . . . . 0.0 110.304 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 96' ' ' LEU . . . . . 0.565 HD22 ' HB3' ' A' ' 19' ' ' CYS . 1.5 mt -57.89 -49.35 77.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.111 . . . . 0.0 109.308 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 97' ' ' MET . . . . . 0.611 ' HE3' HD13 ' A' ' 71' ' ' LEU . 0.0 OUTLIER -53.02 -40.45 63.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 110.991 -179.963 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 98' ' ' ASN . . . . . 0.403 ' O ' ' C ' ' A' ' 99' ' ' ASP . 0.3 OUTLIER -78.76 -62.06 1.81 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.48 1.113 . . . . 0.0 109.301 -179.987 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 99' ' ' ASP . . . . . 0.403 ' C ' ' O ' ' A' ' 98' ' ' ASN . 3.4 m-20 -39.62 -52.36 2.22 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.455 1.097 . . . . 0.0 109.302 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 100' ' ' PHE . . . . . 0.425 ' HB2' HD11 ' A' ' 23' ' ' ILE . 9.1 t80 -52.27 -53.97 37.19 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 0.0 111.015 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 101' ' ' SER . . . . . 0.537 ' O ' ' N ' ' A' ' 105' ' ' ASN . 0.0 OUTLIER -45.43 -69.67 0.13 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.107 . . . . 0.0 110.011 179.97 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 102' ' ' ALA . . . . . 0.464 ' C ' ' O ' ' A' ' 101' ' ' SER . . . -35.59 -40.72 0.18 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.129 . . . . 0.0 109.318 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -76.38 -51.62 11.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.115 . . . . 0.0 109.285 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 104' ' ' LEU . . . . . 0.694 HD13 ' N ' ' A' ' 105' ' ' ASN . 0.2 OUTLIER -58.03 -55.51 34.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.446 1.091 . . . . 0.0 109.289 -179.984 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 105' ' ' ASN . . . . . 0.694 ' N ' HD13 ' A' ' 104' ' ' LEU . 7.7 t30 -46.53 -43.9 17.36 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.541 1.151 . . . . 0.0 109.311 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 106' ' ' ASN . . . . . 0.766 ' HB3' HG21 ' A' ' 30' ' ' THR . 0.6 OUTLIER -51.98 -58.16 7.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.148 . . . . 0.0 109.256 -179.974 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 107' ' ' PHE . . . . . 0.433 ' CZ ' ' HA ' ' A' ' 57' ' ' GLN . 7.7 t80 -54.33 -36.06 63.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.53 1.144 . . . . 0.0 110.959 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 2.5 mt-30 -63.68 -53.65 47.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.12 . . . . 0.0 110.278 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -59.86 -21.65 61.24 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.459 1.099 . . . . 0.0 109.292 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 110' ' ' VAL . . . . . 0.835 ' O ' HG23 ' A' ' 114' ' ' VAL . 23.2 t -88.07 -30.8 5.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.132 . . . . 0.0 109.317 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 111' ' ' GLN . . . . . 0.415 ' HG2' ' N ' ' A' ' 112' ' ' ARG . 1.4 pt20 -67.59 -35.91 79.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 0.0 110.278 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 112' ' ' ARG . . . . . 0.415 ' N ' ' HG2' ' A' ' 111' ' ' GLN . 0.2 OUTLIER -78.26 -30.11 48.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.538 1.149 . . . . 0.0 110.266 -179.955 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.19 -30.45 43.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 110.326 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 114' ' ' VAL . . . . . 0.835 HG23 ' O ' ' A' ' 110' ' ' VAL . 40.1 t -68.49 -55.29 16.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 109.272 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 7.1 m -48.53 -52.91 20.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.13 . . . . 0.0 109.967 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -52.03 -48.04 64.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.443 1.09 . . . . 0.0 110.263 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.32 -56.55 17.36 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.475 1.11 . . . . 0.0 109.266 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 5.3 mm-40 -62.7 -12.89 26.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 110.32 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 2.2 ttpt -89.4 -48.76 7.12 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.14 . . . . 0.0 109.303 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 3.7 mt-10 -60.14 -37.08 79.01 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.441 1.088 . . . . 0.0 110.316 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 7.1 t -52.15 -62.3 1.72 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.472 1.107 . . . . 0.0 109.999 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 122' ' ' ILE . . . . . . . . . . . . . 2.1 mp -68.96 -57.69 7.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.528 1.142 . . . . 0.0 109.292 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . 55.8 177.7 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.461 1.101 . . . . 0.0 109.277 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -45.22 -59.38 2.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.113 . . . . 0.0 110.289 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -40.46 104.3 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 110.028 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . 124.27 162.49 11.43 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.494 1.122 . . . . 0.0 111.039 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 113.23 3.74 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.534 1.807 . . . . 0.0 111.018 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 17.0 p -175.91 -60.87 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.547 1.154 . . . . 0.0 110.007 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 43.0 m -118.04 -46.8 2.61 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.52 1.138 . . . . 0.0 109.976 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.966 0 O-C-N 124.486 1.116 . . . . 0.0 111.006 179.992 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.988 0 N-CA-C 111.025 -0.83 . . . . 0.0 111.025 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 58.2 p -106.92 160.81 15.24 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 0.77 . . . . 0.0 109.985 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 24.1 t -96.93 109.22 22.0 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.524 1.14 . . . . 0.0 110.015 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 166.89 -164.56 37.91 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.516 1.135 . . . . 0.0 111.031 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 3.2 t -177.62 135.79 0.18 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 0.76 . . . . 0.0 110.012 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 73.1 p -172.96 139.07 0.81 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 110.003 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -87.13 127.28 8.36 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.497 1.123 . . . . 0.0 111.017 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -164.43 -174.42 3.47 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 0.748 . . . . 0.0 110.286 -179.937 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 3.2 mm? -57.92 -176.65 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.463 1.102 . . . . 0.0 109.286 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.424 ' CD ' ' OE1' ' A' ' 73' ' ' GLU . 6.3 mtm-85 -78.3 66.2 3.82 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 0.0 110.284 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 11' ' ' ASP . . . . . 0.444 ' O ' ' N ' ' A' ' 14' ' ' SER . 22.3 m-20 -83.59 151.42 25.36 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 0.0 109.289 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 12' ' ' PHE . . . . . 0.696 ' CE2' ' CD2' ' A' ' 74' ' ' LEU . 33.2 t80 -41.18 -56.8 2.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 110.973 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -59.34 -31.5 69.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.15 . . . . 0.0 109.962 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 14' ' ' SER . . . . . 0.444 ' N ' ' O ' ' A' ' 11' ' ' ASP . 43.7 m -73.99 -40.29 63.07 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.045 179.949 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 15' ' ' ILE . . . . . 0.853 HD12 HD11 ' A' ' 77' ' ' LEU . 50.5 mt -73.33 -40.2 56.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.534 1.146 . . . . 0.0 109.308 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 16' ' ' ILE . . . . . 0.912 HG12 HD11 ' A' ' 74' ' ' LEU . 0.6 OUTLIER -61.2 -65.03 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 109.309 179.995 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 17' ' ' GLN . . . . . 0.405 ' C ' ' O ' ' A' ' 16' ' ' ILE . 0.0 OUTLIER -38.66 -52.42 1.66 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 0.0 110.304 179.999 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 19.6 m -55.39 -42.26 73.77 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.529 1.143 . . . . 0.0 110.406 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 19' ' ' CYS . . . . . 0.468 ' N ' ' O ' ' A' ' 16' ' ' ILE . 21.3 m -62.52 -60.07 4.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 108.242 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 9.5 t -43.58 -59.72 2.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 109.982 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -49.65 -57.09 9.95 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.491 1.119 . . . . 0.0 111.033 -179.954 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 22' ' ' ASN . . . . . 0.486 ' HA ' HD22 ' A' ' 63' ' ' LEU . 85.9 m-20 -43.39 -58.58 2.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 0.752 . . . . 0.0 109.275 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 53.4 mt -42.8 -61.2 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.466 1.104 . . . . 0.0 109.32 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 75.9 mt-30 -41.59 -59.0 1.75 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 0.0 110.289 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 25' ' ' ARG . . . . . 0.562 ' HB3' HD13 ' A' ' 63' ' ' LEU . 3.5 mpt_? -53.18 -54.2 39.36 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 0.0 110.276 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.797 ' HA ' HG23 ' A' ' 60' ' ' THR . 90.8 mt -44.8 -58.17 0.65 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.532 1.145 . . . . 0.0 109.359 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 89.4 p -62.24 -42.15 99.06 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.476 1.11 . . . . 0.0 109.997 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 28' ' ' GLN . . . . . 0.448 ' O ' ' N ' ' A' ' 31' ' ' ALA . 3.7 mm100 -55.91 -66.94 0.34 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 110.325 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.436 ' HB3' ' OG1' ' A' ' 60' ' ' THR . . . -47.5 -39.9 17.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.541 1.15 . . . . 0.0 109.28 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 30' ' ' THR . . . . . 0.652 HG23 HG21 ' A' ' 110' ' ' VAL . 1.3 m -62.77 -32.5 73.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 110.373 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -68.98 -40.24 78.92 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 0.0 109.321 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 32' ' ' GLN . . . . . 0.57 ' HA ' ' NE2' ' A' ' 32' ' ' GLN . 0.6 OUTLIER -63.62 -50.83 67.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.125 . . . . 0.0 110.353 179.964 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.579 HG22 ' CE ' ' A' ' 37' ' ' MET . 6.5 mt -48.73 -33.29 4.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.543 1.152 . . . . 0.0 109.307 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 34' ' ' LYS . . . . . 0.438 ' HE2' ' CG2' ' A' ' 110' ' ' VAL . 2.3 mtmt -78.69 -32.31 46.96 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 109.284 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 35' ' ' ASN . . . . . 0.498 ' HB3' ' NE2' ' A' ' 32' ' ' GLN . 22.1 t-20 -75.06 -43.7 51.83 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.492 1.12 . . . . 0.0 109.328 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.525 ' O ' HD12 ' A' ' 40' ' ' LEU . 10.4 mt -72.97 -23.28 60.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.11 . . . . 0.0 109.286 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 37' ' ' MET . . . . . 0.579 ' CE ' HG22 ' A' ' 33' ' ' ILE . 3.4 ttm -54.29 -57.61 10.58 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.515 1.134 . . . . 0.0 110.99 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 38' ' ' SER . . . . . 0.433 ' O ' ' N ' ' A' ' 41' ' ' GLY . 0.3 OUTLIER -39.36 -54.0 1.92 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.412 1.07 . . . . 0.0 109.971 -179.987 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.417 ' C ' ' N ' ' A' ' 41' ' ' GLY . 21.9 mt-30 -41.8 -65.34 0.46 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.515 1.134 . . . . 0.0 110.313 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 0.863 HD11 HD11 ' A' ' 53' ' ' LEU . 1.7 mp -40.0 -32.58 0.17 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.466 1.104 . . . . 0.0 109.282 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 41' ' ' GLY . . . . . 0.433 ' N ' ' O ' ' A' ' 38' ' ' SER . . . -49.61 -69.62 1.0 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.468 1.105 . . . . 0.0 111.036 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -47.46 155.3 0.36 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 0.756 . . . . 0.0 110.382 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.01 153.49 11.22 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.556 1.16 . . . . 0.0 109.296 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 62.66 145.73 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.484 1.115 . . . . 0.0 110.248 179.963 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 45' ' ' ASP . . . . . 0.529 ' OD2' HD23 ' A' ' 40' ' ' LEU . 0.5 OUTLIER -128.2 179.43 5.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 109.267 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -139.3 140.59 37.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.525 1.14 . . . . 0.0 110.065 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -61.29 -35.34 77.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 0.0 110.01 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 7.3 mmtt -48.46 -38.06 18.92 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.1 . . . . 0.0 109.284 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.782 ' N ' HD23 ' A' ' 49' ' ' LEU . 0.1 OUTLIER -80.37 -64.0 1.28 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 109.268 -179.992 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 50' ' ' GLN . . . . . 0.648 ' HA ' HD12 ' A' ' 53' ' ' LEU . 1.6 mt-30 -37.34 -37.27 0.18 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.523 1.139 . . . . 0.0 110.267 -179.947 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 -75.36 -49.33 19.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 110.362 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 52' ' ' ASN . . . . . 0.638 ' O ' HD12 ' A' ' 56' ' ' LEU . 1.2 m-80 -58.33 -43.29 88.19 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.541 1.15 . . . . 0.0 109.365 179.945 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 53' ' ' LEU . . . . . 0.863 HD11 HD11 ' A' ' 40' ' ' LEU . 18.1 mt -53.89 -57.94 9.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 109.315 179.954 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 54' ' ' GLN . . . . . 0.431 ' O ' ' N ' ' A' ' 57' ' ' GLN . 7.3 mm-40 -57.23 -64.64 0.82 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 110.351 179.95 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -42.94 -45.03 4.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 110.297 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.638 HD12 ' O ' ' A' ' 52' ' ' ASN . 4.8 mt -59.77 -42.55 93.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 109.329 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 57' ' ' GLN . . . . . 0.431 ' N ' ' O ' ' A' ' 54' ' ' GLN . 32.6 mt-30 -67.66 -57.23 6.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.442 1.088 . . . . 0.0 110.283 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 58' ' ' HIS . . . . . 0.56 ' CE1' ' OE1' ' A' ' 62' ' ' GLN . 31.6 t60 -46.46 -61.29 1.87 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 109.571 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -42.23 -50.86 4.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 110.019 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 60' ' ' THR . . . . . 0.797 HG23 ' HA ' ' A' ' 26' ' ' ILE . 80.4 m -66.14 -39.11 89.61 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.441 1.088 . . . . 0.0 110.443 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 2.0 t30 -48.39 -52.9 19.72 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 109.3 179.957 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 62' ' ' GLN . . . . . 0.56 ' OE1' ' CE1' ' A' ' 58' ' ' HIS . 6.3 mt-30 -66.3 -58.78 4.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 0.0 110.293 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 63' ' ' LEU . . . . . 0.562 HD13 ' HB3' ' A' ' 25' ' ' ARG . 24.5 mt -38.23 -47.28 1.16 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.255 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -60.88 -67.56 0.39 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 109.29 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -43.54 -41.16 4.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 109.295 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 51.8 mt-10 -58.25 -47.79 82.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.539 1.149 . . . . 0.0 110.306 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 1.4 m -49.86 -55.3 14.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 110.378 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 24.1 t30 -45.98 -51.6 13.17 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.455 1.097 . . . . 0.0 109.28 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 69' ' ' GLU . . . . . 0.408 ' O ' ' HB2' ' A' ' 72' ' ' LYS . 1.3 mt-10 -59.06 -49.58 77.34 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 110.269 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.608 HD22 HG23 ' A' ' 15' ' ' ILE . 60.7 mt -57.48 -50.32 73.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.551 1.157 . . . . 0.0 109.285 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 71' ' ' LEU . . . . . 0.591 HD13 ' CE ' ' A' ' 97' ' ' MET . 29.5 mt -51.36 -38.7 54.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.508 1.13 . . . . 0.0 109.301 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 72' ' ' LYS . . . . . 0.408 ' HB2' ' O ' ' A' ' 69' ' ' GLU . 1.0 OUTLIER -61.16 -45.87 92.84 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 1.098 . . . . 0.0 109.306 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 73' ' ' GLU . . . . . 0.644 ' HB2' HD13 ' A' ' 15' ' ' ILE . 11.0 mt-10 -60.25 -51.42 69.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 110.292 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 74' ' ' LEU . . . . . 0.912 HD11 HG12 ' A' ' 16' ' ' ILE . 2.4 mt -41.56 -63.01 0.77 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.114 . . . . 0.0 109.275 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -61.15 -28.44 69.04 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.511 1.132 . . . . 0.0 110.973 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -64.28 -42.42 96.44 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 0.756 . . . . 0.0 110.03 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 77' ' ' LEU . . . . . 0.853 HD11 HD12 ' A' ' 15' ' ' ILE . 61.1 mt -47.88 152.89 1.24 Allowed Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.103 . . . . 0.0 109.318 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 78' ' ' PRO . . . . . 0.696 ' C ' HD23 ' A' ' 79' ' ' LEU . 18.2 Cg_endo -75.02 170.14 21.08 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.512 1.796 . . . . 0.0 110.992 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 79' ' ' LEU . . . . . 0.762 HD23 ' N ' ' A' ' 79' ' ' LEU . 0.2 OUTLIER -105.26 148.01 35.53 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 -179.997 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 167.05 27.89 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.455 1.766 . . . . 0.0 111.01 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -71.11 -32.01 68.49 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.562 1.163 . . . . 0.0 109.31 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -84.58 146.07 27.72 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 1.14 . . . . 0.0 110.032 179.972 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 83' ' ' THR . . . . . 0.415 ' O ' ' N ' ' A' ' 86' ' ' GLN . 22.3 m -81.67 -44.64 16.86 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 110.377 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 3.2 t -42.58 -33.68 0.74 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.503 1.127 . . . . 0.0 109.995 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 7.2 mm-40 -83.76 -40.46 18.77 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.48 1.112 . . . . 0.0 110.279 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 86' ' ' GLN . . . . . 0.415 ' N ' ' O ' ' A' ' 83' ' ' THR . 55.1 mt-30 -48.03 -57.65 5.5 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.113 . . . . 0.0 110.278 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 2.0 mtt180 -56.45 -55.65 30.98 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.14 . . . . 0.0 110.319 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 37.8 mm-40 -48.3 -34.58 10.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 110.33 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 6.0 mt-30 -67.72 -68.55 0.38 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 0.0 110.301 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 7.2 ptm180 -52.44 -38.14 58.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.55 1.156 . . . . 0.0 110.321 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 39.7 mt -59.65 -49.74 76.58 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.432 1.083 . . . . 0.0 109.313 179.956 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -54.54 -40.83 69.06 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.469 1.106 . . . . 0.0 110.255 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 93' ' ' LYS . . . . . 0.806 ' HG3' HD13 ' A' ' 74' ' ' LEU . 0.0 OUTLIER -70.09 -52.23 25.49 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 109.284 -179.973 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 49.8 mm-40 -43.19 -45.14 5.5 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.516 1.135 . . . . 0.0 110.3 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -69.38 -38.94 78.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.553 1.158 . . . . 0.0 110.261 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 96' ' ' LEU . . . . . 0.89 HD11 HD13 ' A' ' 16' ' ' ILE . 37.7 mt -57.15 -40.09 76.52 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 0.0 109.3 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 97' ' ' MET . . . . . 0.591 ' CE ' HD13 ' A' ' 71' ' ' LEU . 0.2 OUTLIER -65.24 -54.6 26.94 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.462 1.101 . . . . 0.0 111.006 179.991 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -57.85 -55.29 36.76 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 0.0 109.327 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 33.1 m-20 -50.99 -49.33 60.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 109.289 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 25.8 t80 -60.5 -44.26 96.16 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 110.999 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 101' ' ' SER . . . . . 0.437 ' O ' ' N ' ' A' ' 104' ' ' LEU . 0.1 OUTLIER -57.42 -57.45 12.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.527 1.142 . . . . 0.0 110.014 -179.99 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -48.53 -38.24 19.82 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.456 1.098 . . . . 0.0 109.246 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -75.49 -30.01 59.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 109.289 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 104' ' ' LEU . . . . . 0.437 ' N ' ' O ' ' A' ' 101' ' ' SER . 11.1 tp -69.58 -61.89 1.6 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.508 1.13 . . . . 0.0 109.263 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 29.6 t-20 -43.31 -41.98 4.28 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.53 1.144 . . . . 0.0 109.287 -179.949 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 106' ' ' ASN . . . . . 0.605 ' HB3' HG21 ' A' ' 30' ' ' THR . 0.9 OUTLIER -53.16 -58.45 7.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.115 . . . . 0.0 109.272 179.981 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 107' ' ' PHE . . . . . . . . . . . . . 6.4 t80 -52.41 -43.77 65.01 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 111.034 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 108' ' ' GLN . . . . . 0.432 ' O ' ' N ' ' A' ' 111' ' ' GLN . 23.5 mt-30 -57.95 -65.11 0.69 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.544 1.153 . . . . 0.0 110.309 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -47.29 -25.05 0.87 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.467 1.104 . . . . 0.0 109.296 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 110' ' ' VAL . . . . . 0.988 ' O ' HG23 ' A' ' 114' ' ' VAL . 26.6 t -83.68 -40.44 15.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 109.3 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 111' ' ' GLN . . . . . 0.432 ' N ' ' O ' ' A' ' 108' ' ' GLN . 3.3 pt20 -57.21 -37.25 71.95 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.46 1.1 . . . . 0.0 110.292 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.9 -63.73 1.0 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.443 1.09 . . . . 0.0 110.281 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -44.43 -41.8 6.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 0.0 110.257 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 114' ' ' VAL . . . . . 0.988 HG23 ' O ' ' A' ' 110' ' ' VAL . 96.7 t -53.23 -57.16 5.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 0.0 109.282 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 12.1 m -49.94 -52.64 31.82 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.112 . . . . 0.0 110.003 -179.953 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -47.99 -39.34 19.28 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.534 1.147 . . . . 0.0 110.309 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.44 -43.94 76.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.339 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 2.4 mm-40 -68.3 -27.97 66.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.454 1.096 . . . . 0.0 110.281 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 13.0 mtpt -73.47 -37.57 65.74 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.504 1.127 . . . . 0.0 109.288 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -61.34 -50.87 71.19 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.128 . . . . 0.0 110.307 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -48.9 -65.95 0.48 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.484 1.115 . . . . 0.0 109.952 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 122' ' ' ILE . . . . . . . . . . . . . 2.0 mt -55.63 -67.54 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.521 1.138 . . . . 0.0 109.304 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . 64.85 142.7 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.116 . . . . 0.0 109.287 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 1.9 ttt85 -164.36 84.76 0.43 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.5 1.125 . . . . 0.0 110.294 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 64.23 104.84 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.475 1.109 . . . . 0.0 109.961 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . 141.74 -93.03 0.18 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.486 1.116 . . . . 0.0 111.006 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 172.7 15.85 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.464 1.771 . . . . 0.0 110.969 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -177.84 99.4 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.532 1.145 . . . . 0.0 110.038 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 9.7 p -68.96 -58.0 4.72 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.132 . . . . 0.0 110.003 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.002 0 O-C-N 124.524 1.14 . . . . 0.0 111.021 -179.978 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.026 0 N-CA-C 110.952 -0.859 . . . . 0.0 110.952 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -68.41 136.66 53.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 0.775 . . . . 0.0 110.016 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -101.77 118.22 36.49 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 109.99 -179.958 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 131.02 173.95 13.52 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.486 1.116 . . . . 0.0 111.012 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 12.5 t -174.84 -59.37 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.548 0.793 . . . . 0.0 109.986 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 15.2 p -147.78 168.38 22.3 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 0.0 110.004 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -123.53 112.73 1.93 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.526 1.142 . . . . 0.0 111.029 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 1.2 mm100 -178.82 169.62 1.61 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.49 0.759 . . . . 0.0 110.274 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -49.29 127.7 15.43 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.483 1.114 . . . . 0.0 109.303 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 7.9 mtt180 44.45 85.48 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.547 1.155 . . . . 0.0 110.303 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 8.5 m-20 -132.81 149.82 52.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.106 . . . . 0.0 109.251 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 12' ' ' PHE . . . . . 0.527 ' CE1' ' CD1' ' A' ' 16' ' ' ILE . 30.0 t80 -36.42 -55.33 0.83 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 110.98 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 8.6 t -59.29 -66.45 0.51 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.107 . . . . 0.0 110.015 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 3.9 m -42.45 -47.58 5.06 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.546 1.153 . . . . 0.0 109.991 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 15' ' ' ILE . . . . . 0.499 HD12 HD11 ' A' ' 77' ' ' LEU . 22.7 mt -65.74 -64.9 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 109.319 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 16' ' ' ILE . . . . . 0.676 HD13 HD11 ' A' ' 96' ' ' LEU . 0.5 OUTLIER -37.09 -64.19 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.14 . . . . 0.0 109.274 -179.977 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 17' ' ' GLN . . . . . 0.406 ' C ' ' O ' ' A' ' 16' ' ' ILE . 4.2 mt-30 -38.24 -48.42 1.28 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 0.0 110.319 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 99.6 m -66.65 -43.76 83.75 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.462 1.102 . . . . 0.0 110.38 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 19' ' ' CYS . . . . . 0.428 ' N ' ' O ' ' A' ' 16' ' ' ILE . 32.7 m -54.71 -61.72 2.13 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.505 1.128 . . . . 0.0 108.346 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 8.5 p -44.92 -49.7 10.89 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.475 1.109 . . . . 0.0 109.996 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 21' ' ' GLY . . . . . 0.4 ' O ' ' C ' ' A' ' 22' ' ' ASN . . . -57.79 -60.66 8.57 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.512 1.133 . . . . 0.0 111.018 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 22' ' ' ASN . . . . . 0.4 ' C ' ' O ' ' A' ' 21' ' ' GLY . 35.8 m-20 -40.16 -57.58 1.66 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 0.769 . . . . 0.0 109.313 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 67.1 mt -43.66 -64.27 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.477 1.11 . . . . 0.0 109.307 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 1.6 mm100 -39.26 -61.25 0.8 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.125 . . . . 0.0 110.28 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 25' ' ' ARG . . . . . 0.426 ' O ' ' N ' ' A' ' 28' ' ' GLN . 1.8 mpt_? -49.4 -57.25 7.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 110.289 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.758 ' HA ' HG23 ' A' ' 60' ' ' THR . 95.5 mt -42.46 -50.21 1.01 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.513 1.133 . . . . 0.0 109.295 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 3.8 t -68.3 -35.81 78.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 0.0 109.976 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 28' ' ' GLN . . . . . 0.426 ' N ' ' O ' ' A' ' 25' ' ' ARG . 10.1 mt-30 -60.23 -65.92 0.6 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.12 . . . . 0.0 110.303 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.633 ' O ' HD12 ' A' ' 33' ' ' ILE . . . -48.28 -40.58 25.36 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.128 . . . . 0.0 109.281 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 30' ' ' THR . . . . . 0.758 HG21 ' HB3' ' A' ' 106' ' ' ASN . 2.3 m -61.23 -27.84 68.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.453 1.095 . . . . 0.0 110.404 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.422 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -79.82 -37.89 34.15 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.474 1.108 . . . . 0.0 109.329 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 32' ' ' GLN . . . . . 0.69 ' HB3' HD13 ' A' ' 56' ' ' LEU . 0.2 OUTLIER -59.88 -37.14 78.49 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.514 1.134 . . . . 0.0 110.356 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.633 HD12 ' O ' ' A' ' 29' ' ' ALA . 1.6 mt -66.86 -47.18 83.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.121 . . . . 0.0 109.292 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 34' ' ' LYS . . . . . 0.783 ' HE2' HG22 ' A' ' 110' ' ' VAL . 21.4 mttm -67.13 -31.96 72.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.284 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 3.2 m120 -77.54 -38.63 48.26 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 109.26 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.58 HD23 ' OE1' ' A' ' 39' ' ' GLN . 82.0 mt -80.93 -13.71 58.65 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.149 . . . . 0.0 109.303 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 37' ' ' MET . . . . . 0.568 ' CE ' HG22 ' A' ' 33' ' ' ILE . 3.1 ttm -62.72 -61.83 2.15 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.457 1.098 . . . . 0.0 110.963 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -52.64 -32.47 42.16 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.449 1.093 . . . . 0.0 109.974 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.58 ' OE1' HD23 ' A' ' 36' ' ' LEU . 8.4 mt-30 -61.13 -62.03 2.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 110.304 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 0.499 ' CD2' HD11 ' A' ' 53' ' ' LEU . 1.9 pp -62.86 -15.52 54.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 109.314 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -89.08 35.78 3.61 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.531 1.144 . . . . 0.0 110.986 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 1.9 m -135.74 70.57 1.43 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.502 0.766 . . . . 0.0 110.387 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER 65.76 129.3 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.282 179.958 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 61.4 mt-30 -39.23 114.53 0.41 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.511 1.132 . . . . 0.0 110.312 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 45' ' ' ASP . . . . . 0.4 ' O ' ' CB ' ' A' ' 46' ' ' SER . 0.4 OUTLIER 165.07 161.91 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 109.277 179.994 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 46' ' ' SER . . . . . 0.4 ' CB ' ' O ' ' A' ' 45' ' ' ASP . 0.7 OUTLIER 78.77 84.16 0.06 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.122 . . . . 0.0 109.985 179.978 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -88.08 -16.87 32.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.447 1.092 . . . . 0.0 110.004 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.2 -19.77 64.81 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.505 1.128 . . . . 0.0 109.293 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.7 ' N ' HD23 ' A' ' 49' ' ' LEU . 0.1 OUTLIER -88.33 -61.38 1.73 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.126 . . . . 0.0 109.297 179.99 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 50' ' ' GLN . . . . . 0.878 ' HA ' HD12 ' A' ' 53' ' ' LEU . 4.4 mt-30 -36.59 -36.12 0.1 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.512 1.133 . . . . 0.0 110.322 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 3.5 mt-10 -81.57 -46.97 13.68 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 0.0 110.309 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 52' ' ' ASN . . . . . 0.5 ' O ' HD12 ' A' ' 56' ' ' LEU . 1.4 t-20 -54.72 -39.4 68.18 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 0.0 109.301 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 53' ' ' LEU . . . . . 0.878 HD12 ' HA ' ' A' ' 50' ' ' GLN . 9.5 mt -55.59 -67.49 0.28 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.447 1.092 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 16.6 mt-30 -43.96 -61.44 1.45 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.545 1.153 . . . . 0.0 110.313 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -45.27 -50.53 11.76 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 110.294 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.69 HD13 ' HB3' ' A' ' 32' ' ' GLN . 4.2 mt -60.14 -43.17 95.9 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 109.267 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 32.1 mt-30 -58.48 -67.11 0.39 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 0.0 110.261 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 58' ' ' HIS . . . . . 0.414 ' NE2' ' NE2' ' A' ' 62' ' ' GLN . 21.8 t60 -43.02 -53.51 4.77 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 109.629 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -42.89 -53.44 4.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 110.012 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 60' ' ' THR . . . . . 0.758 HG23 ' HA ' ' A' ' 26' ' ' ILE . 81.9 m -63.87 -39.14 93.49 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.508 1.13 . . . . 0.0 110.437 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 7.0 t-20 -47.96 -59.09 3.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.138 . . . . 0.0 109.269 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 62' ' ' GLN . . . . . 0.43 ' O ' ' C ' ' A' ' 63' ' ' LEU . 3.8 mm-40 -61.58 -55.04 35.13 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.478 1.111 . . . . 0.0 110.279 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 63' ' ' LEU . . . . . 0.43 ' C ' ' O ' ' A' ' 62' ' ' GLN . 5.6 mt -38.46 -43.8 0.87 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.472 1.107 . . . . 0.0 109.288 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -68.69 -51.69 38.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 109.272 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 65' ' ' LYS . . . . . 0.405 ' N ' ' O ' ' A' ' 62' ' ' GLN . 24.7 mttt -46.22 -29.75 1.72 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 0.0 109.34 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 4.0 mm-40 -81.57 -53.42 6.27 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 110.303 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 67' ' ' THR . . . . . 0.548 HG21 ' CD1' ' A' ' 100' ' ' PHE . 1.5 m -43.93 -47.2 8.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.466 1.104 . . . . 0.0 110.408 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 14.4 t-20 -61.65 -48.55 80.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 0.0 109.269 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -58.73 -40.85 84.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 110.29 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.494 HD22 HG23 ' A' ' 15' ' ' ILE . 86.2 mt -69.51 -49.66 52.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 0.0 109.293 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 64.6 mt -52.06 -21.78 3.5 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.467 1.104 . . . . 0.0 109.3 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 17.7 mtpp -85.59 -46.62 10.63 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 0.0 109.244 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 73' ' ' GLU . . . . . 0.491 ' OE2' ' CD2' ' A' ' 70' ' ' LEU . 6.1 pt-20 -66.83 -24.89 66.21 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.528 1.142 . . . . 0.0 110.245 -179.941 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 74' ' ' LEU . . . . . 0.647 HD13 ' HG3' ' A' ' 93' ' ' LYS . 0.8 OUTLIER -63.18 -70.02 0.23 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.44 1.088 . . . . 0.0 109.28 -179.986 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -50.48 -31.14 20.86 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.509 1.13 . . . . 0.0 111.034 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -56.69 -43.31 80.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 0.76 . . . . 0.0 109.979 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 77' ' ' LEU . . . . . 0.499 HD11 HD12 ' A' ' 15' ' ' ILE . 60.7 mt -44.31 157.07 0.31 Allowed Pre-proline 0 C--N 1.324 -0.52 0 O-C-N 124.566 1.166 . . . . 0.0 109.262 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -172.63 1.31 Allowed 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.483 1.781 . . . . 0.0 111.043 179.951 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.2 mt -121.18 147.92 48.03 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.511 1.132 . . . . 0.0 109.32 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 80' ' ' PRO . . . . . 0.403 ' HG2' ' CB ' ' A' ' 85' ' ' GLU . 18.3 Cg_endo -75.04 143.39 28.88 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.501 1.79 . . . . 0.0 110.998 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 81' ' ' LEU . . . . . 0.449 ' HA ' HD22 ' A' ' 81' ' ' LEU . 0.1 OUTLIER -51.03 -26.07 5.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.561 1.163 . . . . 0.0 109.333 -179.999 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -86.78 133.82 33.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 0.0 110.023 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 15.6 m -73.5 -33.36 64.76 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.117 . . . . 0.0 110.419 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -55.57 -41.64 73.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.132 . . . . 0.0 110.017 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 85' ' ' GLU . . . . . 0.403 ' CB ' ' HG2' ' A' ' 80' ' ' PRO . 25.7 mt-10 -72.2 -27.62 62.67 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.442 1.089 . . . . 0.0 110.262 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 69.1 mt-30 -66.71 -61.45 1.96 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 110.263 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 7.7 ptt180 -58.3 -19.81 37.76 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.125 . . . . 0.0 110.322 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -88.91 -34.39 16.95 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.13 . . . . 0.0 110.278 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -67.63 -39.94 84.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.461 1.1 . . . . 0.0 110.235 -179.924 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 90' ' ' ARG . . . . . 0.44 ' CG ' ' N ' ' A' ' 91' ' ' LEU . 5.1 ptm85 -67.29 -44.2 79.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 110.304 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 91' ' ' LEU . . . . . 0.44 ' N ' ' CG ' ' A' ' 90' ' ' ARG . 29.7 mt -47.01 -68.28 0.21 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 0.0 109.317 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 92' ' ' GLN . . . . . 0.669 ' O ' HD12 ' A' ' 96' ' ' LEU . 13.7 mm100 -40.34 -56.69 1.93 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.107 . . . . 0.0 110.373 179.95 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 93' ' ' LYS . . . . . 0.647 ' HG3' HD13 ' A' ' 74' ' ' LEU . 0.3 OUTLIER -54.18 -56.63 16.35 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.345 179.928 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 8.8 mm-40 -47.14 -52.28 15.91 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.449 1.093 . . . . 0.0 110.294 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.67 -38.45 87.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 110.282 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 96' ' ' LEU . . . . . 0.676 HD11 HD13 ' A' ' 16' ' ' ILE . 1.7 mt -67.97 -35.64 78.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 109.303 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 1.9 mtp -69.2 -29.67 67.69 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.486 1.116 . . . . 0.0 111.013 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -87.5 -43.97 11.65 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.0 109.303 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 16.8 m-20 -59.32 -48.24 82.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 0.0 109.285 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 100' ' ' PHE . . . . . 0.548 ' CD1' HG21 ' A' ' 67' ' ' THR . 20.8 t80 -57.57 -36.19 71.37 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.461 1.101 . . . . 0.0 110.986 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 101' ' ' SER . . . . . 0.412 ' O ' ' N ' ' A' ' 104' ' ' LEU . 0.1 OUTLIER -64.36 -57.64 8.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.109 . . . . 0.0 110.008 179.987 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -46.16 -40.15 10.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 109.307 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -73.41 -37.18 66.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 0.0 109.334 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 104' ' ' LEU . . . . . 0.412 ' N ' ' O ' ' A' ' 101' ' ' SER . 8.7 tp -65.09 -60.44 3.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 0.0 109.274 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 17.0 t-20 -44.57 -38.94 4.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.125 . . . . 0.0 109.307 -179.95 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 106' ' ' ASN . . . . . 0.758 ' HB3' HG21 ' A' ' 30' ' ' THR . 1.6 t-20 -56.34 -55.91 27.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.538 1.149 . . . . 0.0 109.319 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 107' ' ' PHE . . . . . . . . . . . . . 6.4 t80 -53.93 -47.63 71.04 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.511 1.132 . . . . 0.0 110.985 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 15.1 mt-30 -56.49 -59.73 4.55 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.542 1.151 . . . . 0.0 110.261 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -53.19 -20.67 4.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.137 . . . . 0.0 109.287 -179.926 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 110' ' ' VAL . . . . . 0.783 HG22 ' HE2' ' A' ' 34' ' ' LYS . 31.9 t -89.32 -30.18 5.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.127 . . . . 0.0 109.281 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 2.4 pt20 -71.79 -34.96 69.83 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.527 1.142 . . . . 0.0 110.319 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.25 -33.97 55.92 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.12 . . . . 0.0 110.295 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.41 -31.34 63.8 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.543 1.152 . . . . 0.0 110.309 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 114' ' ' VAL . . . . . 0.69 HG23 ' O ' ' A' ' 110' ' ' VAL . 23.6 t -69.33 -40.17 79.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 109.288 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -63.03 -47.55 82.56 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.496 1.123 . . . . 0.0 109.993 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 4.9 mt-10 -61.05 -27.79 68.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 0.0 110.277 -179.948 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 1.8 tppt? -75.54 -37.47 60.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.547 1.155 . . . . 0.0 109.29 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 8.1 mm-40 -82.55 -13.51 56.47 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 110.329 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -87.65 -28.59 21.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 109.322 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -72.71 -49.15 33.15 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.481 1.113 . . . . 0.0 110.315 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 30.7 t -50.15 -64.06 0.93 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.546 1.154 . . . . 0.0 110.034 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 122' ' ' ILE . . . . . . . . . . . . . 2.2 mt -56.6 -67.69 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.118 . . . . 0.0 109.281 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . 62.36 165.53 0.11 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.151 . . . . 0.0 109.268 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -73.2 121.54 20.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.127 . . . . 0.0 110.271 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -141.13 -55.58 0.49 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.462 1.101 . . . . 0.0 110.005 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . 161.9 173.24 30.32 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.509 1.131 . . . . 0.0 111.011 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 113.47 3.8 Favored 'Trans proline' 0 C--N 1.361 1.193 0 O-C-N 124.509 1.794 . . . . 0.0 110.977 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -106.69 160.37 15.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.55 1.157 . . . . 0.0 110.024 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 1.4 m -161.6 156.55 23.39 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.477 1.111 . . . . 0.0 110.038 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.002 0 O-C-N 124.566 1.166 . . . . 0.0 110.996 -179.967 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.023 0 N-CA-C 111.005 -0.838 . . . . 0.0 111.005 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -142.34 96.3 2.93 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.464 0.743 . . . . 0.0 110.005 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.5 m 63.22 169.38 0.15 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 0.0 110.024 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -107.22 -155.44 19.91 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.519 1.137 . . . . 0.0 111.01 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 92.6 p -149.63 157.44 43.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 0.776 . . . . 0.0 109.959 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -106.66 -55.03 2.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.989 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -75.64 -136.83 0.59 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.558 1.161 . . . . 0.0 110.996 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 8.0 pt20 -145.25 54.12 1.2 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 0.763 . . . . 0.0 110.294 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.406 HD13 ' HA ' ' A' ' 9' ' ' LEU . 4.1 mm? -88.27 158.95 18.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 109.298 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.462 ' CD ' ' OE1' ' A' ' 73' ' ' GLU . 1.6 mtm105 -80.48 54.98 2.17 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 110.306 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 11' ' ' ASP . . . . . 0.432 ' O ' ' N ' ' A' ' 14' ' ' SER . 4.0 m-20 -81.22 154.85 26.43 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.123 . . . . 0.0 109.305 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 12' ' ' PHE . . . . . 0.716 ' CE1' ' CD2' ' A' ' 74' ' ' LEU . 33.0 t80 -41.27 -53.8 3.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.45 1.094 . . . . 0.0 111.001 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -61.34 -35.05 76.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 110.068 179.952 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 14' ' ' SER . . . . . 0.432 ' N ' ' O ' ' A' ' 11' ' ' ASP . 48.6 m -70.4 -37.86 74.56 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.13 . . . . 0.0 110.0 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 15' ' ' ILE . . . . . 0.696 HD12 HD11 ' A' ' 77' ' ' LEU . 41.5 mt -77.65 -40.59 28.08 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.518 1.136 . . . . 0.0 109.269 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 16' ' ' ILE . . . . . 0.778 HD13 HD11 ' A' ' 96' ' ' LEU . 0.7 OUTLIER -64.32 -68.63 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.142 . . . . 0.0 109.33 -179.985 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 17' ' ' GLN . . . . . 0.404 ' C ' ' O ' ' A' ' 16' ' ' ILE . 4.8 mt-30 -38.2 -53.58 1.44 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.122 . . . . 0.0 110.318 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 18' ' ' THR . . . . . 0.417 ' CG2' HD11 ' A' ' 70' ' ' LEU . 53.9 m -55.77 -43.63 76.94 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.548 1.155 . . . . 0.0 110.439 179.949 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 19' ' ' CYS . . . . . 0.442 ' N ' ' O ' ' A' ' 16' ' ' ILE . 21.4 m -58.84 -61.79 2.36 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 108.291 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 4.9 t -40.95 -60.65 1.14 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.113 . . . . 0.0 110.015 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 21' ' ' GLY . . . . . 0.403 ' O ' ' C ' ' A' ' 22' ' ' ASN . . . -49.33 -65.04 2.97 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.506 1.128 . . . . 0.0 110.992 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 22' ' ' ASN . . . . . 0.403 ' C ' ' O ' ' A' ' 21' ' ' GLY . 87.4 m-20 -40.13 -58.9 1.36 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.493 0.761 . . . . 0.0 109.311 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 74.2 mt -39.75 -64.68 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.307 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 3.8 mt-30 -38.3 -62.17 0.61 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.531 1.144 . . . . 0.0 110.273 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 25' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -47.84 -55.48 9.65 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.477 1.111 . . . . 0.0 110.287 -179.956 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.773 ' HA ' HG23 ' A' ' 60' ' ' THR . 45.6 mt -43.37 -51.02 1.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 109.311 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -67.77 -35.52 78.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 110.003 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 28' ' ' GLN . . . . . 0.468 ' O ' ' N ' ' A' ' 31' ' ' ALA . 6.7 mt-30 -60.22 -65.79 0.63 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.547 1.154 . . . . 0.0 110.308 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.691 ' HB3' ' OG1' ' A' ' 60' ' ' THR . . . -47.54 -41.59 21.57 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 109.318 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 30' ' ' THR . . . . . 0.954 HG21 ' HB3' ' A' ' 106' ' ' ASN . 2.3 m -60.01 -29.23 68.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 110.411 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.468 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -78.58 -38.44 40.15 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 109.308 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 32' ' ' GLN . . . . . 0.441 ' HB3' HD13 ' A' ' 56' ' ' LEU . 0.7 OUTLIER -61.82 -37.36 84.16 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.112 . . . . 0.0 110.264 -179.964 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.615 HD12 ' O ' ' A' ' 29' ' ' ALA . 2.7 mt -67.9 -44.95 84.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.486 1.116 . . . . 0.0 109.284 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 34' ' ' LYS . . . . . 0.478 ' HD2' HG21 ' A' ' 110' ' ' VAL . 10.9 mttt -69.27 -28.31 66.19 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.466 1.104 . . . . 0.0 109.306 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 50.0 t-20 -81.35 -40.9 22.83 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 109.302 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.446 HD23 ' OE1' ' A' ' 39' ' ' GLN . 39.6 mt -77.73 -13.2 59.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 0.0 109.292 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 37' ' ' MET . . . . . 0.591 ' CE ' HG22 ' A' ' 33' ' ' ILE . 3.3 ttm -63.05 -69.35 0.27 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.439 1.087 . . . . 0.0 110.966 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -50.35 -36.77 33.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.457 1.098 . . . . 0.0 109.97 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.455 ' CB ' HD21 ' A' ' 49' ' ' LEU . 35.6 mt-30 -50.13 -47.19 54.19 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.524 1.14 . . . . 0.0 110.317 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 1.05 HD11 HD11 ' A' ' 53' ' ' LEU . 2.4 mt -58.13 -22.3 50.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.0 109.282 -179.952 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -90.48 72.16 1.99 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.449 1.093 . . . . 0.0 110.989 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 12.3 p -150.39 -173.05 4.34 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.496 0.763 . . . . 0.0 110.398 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.32 123.86 21.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.302 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 79.29 -178.91 0.1 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.468 1.105 . . . . 0.0 110.282 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 3.6 m-20 -108.93 173.36 6.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.114 . . . . 0.0 109.309 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 63.9 p -147.85 122.26 9.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 0.0 109.957 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 1.7 m -87.32 -52.51 5.35 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.48 1.112 . . . . 0.0 110.011 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 3.2 mmmt -51.27 -22.52 2.8 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.51 1.131 . . . . 0.0 109.34 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.478 HD22 ' HG ' ' A' ' 40' ' ' LEU . 0.0 OUTLIER -74.51 -69.88 0.43 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 0.0 109.302 179.963 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 19.5 mt-30 -41.31 -57.35 2.17 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.142 . . . . 0.0 110.309 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 51' ' ' GLU . . . . . 0.434 ' HG3' ' N ' ' A' ' 52' ' ' ASN . 0.5 OUTLIER -46.29 -34.58 4.6 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.145 . . . . 0.0 110.316 179.98 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 52' ' ' ASN . . . . . 0.459 ' N ' ' O ' ' A' ' 49' ' ' LEU . 5.0 t-20 -67.91 -44.81 76.07 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.458 1.098 . . . . 0.0 109.318 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 53' ' ' LEU . . . . . 1.05 HD11 HD11 ' A' ' 40' ' ' LEU . 66.3 mt -47.09 -60.32 2.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.44 1.088 . . . . 0.0 109.297 179.964 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 54' ' ' GLN . . . . . 0.459 ' O ' ' N ' ' A' ' 57' ' ' GLN . 0.2 OUTLIER -54.94 -67.09 0.3 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.437 1.086 . . . . 0.0 110.255 -179.969 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -39.18 -32.58 0.1 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 0.0 110.261 -179.942 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.441 HD13 ' HB3' ' A' ' 32' ' ' GLN . 8.0 mt -77.09 -50.25 13.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 0.0 109.273 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 57' ' ' GLN . . . . . 0.459 ' N ' ' O ' ' A' ' 54' ' ' GLN . 37.8 mt-30 -53.32 -56.15 18.97 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.526 1.141 . . . . 0.0 110.289 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 32.4 t-80 -48.58 -54.17 15.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 109.606 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -40.73 -55.44 2.4 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 0.0 109.987 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 60' ' ' THR . . . . . 0.773 HG23 ' HA ' ' A' ' 26' ' ' ILE . 55.0 m -66.83 -45.88 76.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.453 1.096 . . . . 0.0 110.385 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 2.1 t-20 -43.97 -51.95 7.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 109.323 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 62' ' ' GLN . . . . . 0.413 ' O ' ' C ' ' A' ' 63' ' ' LEU . 1.6 mm100 -60.95 -61.6 2.46 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.493 1.121 . . . . 0.0 110.265 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 63' ' ' LEU . . . . . 0.413 ' C ' ' O ' ' A' ' 62' ' ' GLN . 9.9 mt -39.26 -58.84 1.13 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.54 1.15 . . . . 0.0 109.335 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -43.59 -53.7 5.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -46.4 -49.05 18.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 109.3 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -68.41 -46.69 69.27 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 0.0 110.313 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 67' ' ' THR . . . . . 0.472 HG21 ' HD1' ' A' ' 100' ' ' PHE . 1.3 m -46.99 -57.65 4.79 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 110.41 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 25.4 t-20 -53.23 -48.76 67.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.099 . . . . 0.0 109.29 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 1.1 mt-10 -56.95 -44.96 83.08 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 110.291 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.417 HD11 ' CG2' ' A' ' 18' ' ' THR . 45.5 mt -61.56 -47.53 85.11 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.117 . . . . 0.0 109.311 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 71' ' ' LEU . . . . . 0.401 HD13 ' SD ' ' A' ' 97' ' ' MET . 63.5 mt -55.21 -31.82 61.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.144 . . . . 0.0 109.26 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 19.8 mtpt -67.4 -46.78 72.23 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.528 1.143 . . . . 0.0 109.309 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 73' ' ' GLU . . . . . 0.687 ' HB2' HD13 ' A' ' 15' ' ' ILE . 14.1 mt-10 -58.15 -45.01 88.15 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 0.0 110.34 179.941 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 74' ' ' LEU . . . . . 0.72 HD11 HG12 ' A' ' 16' ' ' ILE . 0.8 OUTLIER -47.99 -65.62 0.54 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 0.0 109.329 -179.997 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -59.06 -19.74 46.57 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.51 1.131 . . . . 0.0 110.989 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -73.93 -44.99 53.23 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 0.766 . . . . 0.0 109.947 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 77' ' ' LEU . . . . . 0.696 HD11 HD12 ' A' ' 15' ' ' ILE . 67.0 mt -41.86 154.07 0.26 Allowed Pre-proline 0 C--N 1.324 -0.53 0 O-C-N 124.536 1.147 . . . . 0.0 109.275 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -165.27 0.27 Allowed 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.467 1.772 . . . . 0.0 111.041 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.2 mt -127.15 144.52 50.85 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.138 . . . . 0.0 109.247 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 80' ' ' PRO . . . . . 0.425 ' C ' ' N ' ' A' ' 82' ' ' SER . 18.2 Cg_endo -75.11 138.01 22.23 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.474 1.776 . . . . 0.0 110.966 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 1.6 mp -45.93 -25.5 0.55 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.106 . . . . 0.0 109.322 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 82' ' ' SER . . . . . 0.44 ' O ' ' NE2' ' A' ' 86' ' ' GLN . 0.5 OUTLIER -94.74 153.65 17.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 110.017 179.984 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 83' ' ' THR . . . . . 0.438 ' O ' ' N ' ' A' ' 86' ' ' GLN . 11.3 m -87.59 -42.25 12.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 110.362 -179.956 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -43.77 -29.79 0.57 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.129 . . . . 0.0 109.942 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 11.2 mm-40 -89.48 -36.14 15.57 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.524 1.14 . . . . 0.0 110.296 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 86' ' ' GLN . . . . . 0.44 ' NE2' ' O ' ' A' ' 82' ' ' SER . 47.1 mt-30 -53.88 -46.4 71.32 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.436 1.085 . . . . 0.0 110.257 -179.95 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -65.03 -57.01 9.77 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.55 1.156 . . . . 0.0 110.248 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 70.4 mm-40 -50.39 -23.89 2.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 110.31 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 89' ' ' GLN . . . . . 0.481 ' OE1' ' CE1' ' A' ' 12' ' ' PHE . 1.4 tt0 -80.19 -64.66 1.14 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.545 1.153 . . . . 0.0 110.331 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 17.6 ptp180 -58.58 -33.9 70.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 110.261 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 59.6 mt -57.8 -54.43 47.02 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.468 1.105 . . . . 0.0 109.29 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 21.7 mm100 -58.55 -42.52 88.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 110.258 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -63.56 -48.46 77.33 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.451 1.094 . . . . 0.0 109.306 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 13.5 mm-40 -48.93 -35.76 15.76 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.132 . . . . 0.0 110.295 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -80.52 -44.03 19.78 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.103 . . . . 0.0 110.349 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 96' ' ' LEU . . . . . 0.778 HD11 HD13 ' A' ' 16' ' ' ILE . 51.2 mt -51.66 -55.48 19.16 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.113 . . . . 0.0 109.286 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 97' ' ' MET . . . . . 0.401 ' SD ' HD13 ' A' ' 71' ' ' LEU . 58.4 mmm -48.59 -52.7 21.62 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.534 1.146 . . . . 0.0 110.989 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 98' ' ' ASN . . . . . 0.401 ' O ' ' C ' ' A' ' 99' ' ' ASP . 0.3 OUTLIER -63.9 -58.2 7.5 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 109.29 179.978 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 99' ' ' ASP . . . . . 0.401 ' C ' ' O ' ' A' ' 98' ' ' ASN . 29.6 m-20 -39.97 -56.5 1.82 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.456 1.098 . . . . 0.0 109.287 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 100' ' ' PHE . . . . . 0.472 ' HD1' HG21 ' A' ' 67' ' ' THR . 10.6 t80 -53.38 -59.62 4.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.133 . . . . 0.0 110.988 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 101' ' ' SER . . . . . 0.543 ' O ' ' N ' ' A' ' 105' ' ' ASN . 0.0 OUTLIER -40.34 -69.69 0.12 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.526 1.141 . . . . 0.0 110.008 -179.983 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 102' ' ' ALA . . . . . 0.461 ' C ' ' O ' ' A' ' 101' ' ' SER . . . -36.15 -41.76 0.27 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 109.32 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 103' ' ' ALA . . . . . 0.423 ' HB3' ' O ' ' A' ' 100' ' ' PHE . . . -75.27 -50.75 15.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.12 . . . . 0.0 109.302 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 104' ' ' LEU . . . . . 0.725 HD13 ' N ' ' A' ' 105' ' ' ASN . 0.2 OUTLIER -57.92 -56.05 26.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.123 . . . . 0.0 109.334 179.967 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 105' ' ' ASN . . . . . 0.725 ' N ' HD13 ' A' ' 104' ' ' LEU . 6.1 t-20 -46.72 -44.1 18.5 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.485 1.116 . . . . 0.0 109.319 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 106' ' ' ASN . . . . . 0.954 ' HB3' HG21 ' A' ' 30' ' ' THR . 1.1 m-20 -51.73 -54.34 29.53 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.569 1.168 . . . . 0.0 109.27 -179.942 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 107' ' ' PHE . . . . . . . . . . . . . 7.9 t80 -57.9 -38.9 76.67 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 111.012 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 108' ' ' GLN . . . . . 0.418 HE21 HD11 ' A' ' 104' ' ' LEU . 4.2 mm-40 -61.03 -57.0 14.48 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.488 1.117 . . . . 0.0 110.324 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -57.93 -21.08 42.02 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 109.335 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 110' ' ' VAL . . . . . 0.799 ' O ' HG23 ' A' ' 114' ' ' VAL . 37.5 t -88.6 -27.55 5.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.484 1.115 . . . . 0.0 109.283 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 111' ' ' GLN . . . . . 0.41 ' HG2' ' N ' ' A' ' 112' ' ' ARG . 1.7 pt20 -71.78 -34.7 69.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.14 . . . . 0.0 110.301 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 112' ' ' ARG . . . . . 0.41 ' N ' ' HG2' ' A' ' 111' ' ' GLN . 0.4 OUTLIER -80.08 -31.97 39.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 0.0 110.332 -179.979 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -76.51 -28.88 56.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.449 1.093 . . . . 0.0 110.281 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 114' ' ' VAL . . . . . 0.799 HG23 ' O ' ' A' ' 110' ' ' VAL . 25.0 t -71.57 -40.59 71.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 109.32 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 8.7 m -62.67 -51.53 66.86 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 110.026 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 31.2 mt-10 -54.33 -28.26 41.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.53 1.144 . . . . 0.0 110.276 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -71.33 -48.11 52.44 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.497 1.123 . . . . 0.0 109.302 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 5.8 mm-40 -72.02 -13.82 61.71 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 110.294 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 28.2 mtpt -85.1 -41.4 15.76 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.104 . . . . 0.0 109.332 179.959 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -62.08 -37.93 86.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.475 1.11 . . . . 0.0 110.293 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 14.3 t -57.12 -64.48 0.87 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 110.04 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 122' ' ' ILE . . . . . . . . . . . . . 2.1 mt -62.98 -67.99 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.472 1.107 . . . . 0.0 109.296 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . 53.66 179.88 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.116 . . . . 0.0 109.252 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -144.44 -58.72 0.37 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.505 1.128 . . . . 0.0 110.27 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -153.09 82.1 1.2 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.552 1.158 . . . . 0.0 110.006 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . -172.86 174.68 45.86 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.482 1.114 . . . . 0.0 111.034 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 163.89 34.32 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.47 1.774 . . . . 0.0 110.977 -179.938 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 25.2 p -117.2 168.41 10.33 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.13 . . . . 0.0 109.997 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 30.2 t -163.95 109.98 1.07 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 109.946 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.966 0 O-C-N 124.464 1.103 . . . . 0.0 110.991 179.963 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.009 0 N-CA-C 110.971 -0.852 . . . . 0.0 110.971 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 29.4 t -129.97 111.44 12.53 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 0.784 . . . . 0.0 110.018 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 12.9 m 56.4 105.26 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.503 1.127 . . . . 0.0 109.993 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -81.83 58.72 4.9 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.552 1.158 . . . . 0.0 110.994 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 22.8 m -142.02 175.52 9.67 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 0.767 . . . . 0.0 110.029 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 68.5 p -42.05 141.88 0.81 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 110.042 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 147.61 114.09 0.78 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.47 1.106 . . . . 0.0 111.05 -179.947 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 1.4 tt0 56.44 166.27 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 0.777 . . . . 0.0 110.284 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 2.5 mp -97.41 153.28 18.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.421 1.076 . . . . 0.0 109.332 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.454 ' HB3' ' CG1' ' A' ' 15' ' ' ILE . 2.1 mtt180 54.17 93.89 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.13 . . . . 0.0 110.266 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 11' ' ' ASP . . . . . 0.438 ' O ' ' N ' ' A' ' 14' ' ' SER . 27.0 t70 -72.62 150.76 42.76 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.512 1.133 . . . . 0.0 109.356 179.936 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 12' ' ' PHE . . . . . 0.702 ' CE2' ' CD2' ' A' ' 74' ' ' LEU . 31.9 t80 -45.36 -48.6 13.36 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.485 1.115 . . . . 0.0 111.0 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.77 -25.33 66.43 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.505 1.128 . . . . 0.0 109.98 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 14' ' ' SER . . . . . 0.438 ' N ' ' O ' ' A' ' 11' ' ' ASP . 64.5 m -78.65 -32.9 47.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 109.983 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 15' ' ' ILE . . . . . 0.732 HD13 ' HB2' ' A' ' 73' ' ' GLU . 58.8 mt -81.85 -39.25 16.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.461 1.101 . . . . 0.0 109.274 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 16' ' ' ILE . . . . . 0.662 HG12 HD11 ' A' ' 74' ' ' LEU . 0.8 OUTLIER -65.16 -68.28 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.279 -179.981 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 2.2 mt-30 -38.88 -55.88 1.46 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 110.262 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 62.4 m -52.95 -41.43 64.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.442 1.089 . . . . 0.0 110.387 -179.986 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 19' ' ' CYS . . . . . 0.448 ' N ' ' O ' ' A' ' 16' ' ' ILE . 24.7 m -64.25 -61.25 2.36 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.441 1.088 . . . . 0.0 108.282 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 23.1 t -38.96 -50.97 1.79 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 110.014 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 21' ' ' GLY . . . . . 0.401 ' O ' ' C ' ' A' ' 22' ' ' ASN . . . -60.04 -65.17 3.56 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.482 1.114 . . . . 0.0 111.033 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 22' ' ' ASN . . . . . 0.413 ' O ' ' C ' ' A' ' 23' ' ' ILE . 17.5 m-20 -40.58 -57.79 1.76 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 0.781 . . . . 0.0 109.321 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 23' ' ' ILE . . . . . 0.413 ' C ' ' O ' ' A' ' 22' ' ' ASN . 48.0 mt -39.54 -61.99 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 0.0 109.263 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 55.0 mt-30 -43.49 -60.81 1.58 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 0.0 110.288 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 25' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -46.6 -55.28 7.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.518 1.136 . . . . 0.0 110.347 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.698 ' HA ' HG23 ' A' ' 60' ' ' THR . 89.8 mt -45.87 -49.49 4.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 109.31 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -68.39 -33.14 73.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.144 . . . . 0.0 110.012 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 28' ' ' GLN . . . . . 0.418 ' O ' ' N ' ' A' ' 31' ' ' ALA . 7.2 mt-30 -63.87 -66.03 0.6 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 110.277 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.51 ' O ' HD12 ' A' ' 33' ' ' ILE . . . -47.8 -41.14 22.88 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.475 1.109 . . . . 0.0 109.296 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 30' ' ' THR . . . . . 0.971 HG21 ' HB3' ' A' ' 106' ' ' ASN . 1.7 m -59.44 -29.76 68.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 110.434 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.418 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -77.43 -39.99 45.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.454 1.096 . . . . 0.0 109.296 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 32' ' ' GLN . . . . . 0.772 ' HB3' HD13 ' A' ' 56' ' ' LEU . 1.1 mt-30 -60.1 -39.45 86.19 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.531 1.144 . . . . 0.0 110.301 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.569 HG22 ' CE ' ' A' ' 37' ' ' MET . 2.9 mt -62.4 -46.02 97.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.558 1.161 . . . . 0.0 109.324 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 34' ' ' LYS . . . . . 0.844 ' HE2' HG22 ' A' ' 110' ' ' VAL . 17.0 mttm -67.78 -43.77 78.96 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 109.276 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 68.0 m-20 -64.81 -35.87 82.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.798 HD23 ' NE2' ' A' ' 39' ' ' GLN . 58.8 mt -81.37 -13.02 58.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 109.263 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 37' ' ' MET . . . . . 0.569 ' CE ' HG22 ' A' ' 33' ' ' ILE . 4.6 ttm -78.11 -32.87 50.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 111.023 179.953 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 22.8 t -76.89 -35.91 57.08 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.108 . . . . 0.0 109.986 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.798 ' NE2' HD23 ' A' ' 36' ' ' LEU . 1.9 pt20 -73.68 -39.18 64.59 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.436 1.085 . . . . 0.0 110.253 -179.957 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 0.881 ' CD2' HD11 ' A' ' 53' ' ' LEU . 0.8 OUTLIER -86.68 -13.84 44.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 0.0 109.269 -179.977 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -101.31 55.08 0.78 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.521 1.138 . . . . 0.0 111.013 179.97 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -174.58 -39.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 0.775 . . . . 0.0 110.357 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -88.15 168.19 12.99 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.118 . . . . 0.0 109.308 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 4.0 mp0 -45.98 -81.6 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.525 1.141 . . . . 0.0 110.29 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -177.71 173.85 1.56 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.544 1.152 . . . . 0.0 109.295 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 172.1 110.71 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.133 . . . . 0.0 110.029 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -50.69 -33.57 23.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 110.035 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 10.3 tptp -43.49 -42.56 4.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 0.0 109.307 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.662 ' N ' HD23 ' A' ' 49' ' ' LEU . 0.2 OUTLIER -78.55 -63.18 1.47 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 1.138 . . . . 0.0 109.308 -179.999 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 50' ' ' GLN . . . . . 0.578 ' HA ' HD12 ' A' ' 53' ' ' LEU . 2.8 mt-30 -38.76 -35.36 0.19 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 0.0 110.275 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -72.49 -48.78 37.93 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 0.0 110.305 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 52' ' ' ASN . . . . . 0.446 ' N ' ' O ' ' A' ' 49' ' ' LEU . 7.0 t-20 -49.88 -35.94 25.31 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.487 1.117 . . . . 0.0 109.334 179.951 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 53' ' ' LEU . . . . . 0.881 HD11 ' CD2' ' A' ' 40' ' ' LEU . 17.8 mt -63.64 -67.08 0.46 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.104 . . . . 0.0 109.303 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -41.34 -51.63 3.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.549 1.155 . . . . 0.0 110.303 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -54.61 -53.0 60.45 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.473 1.108 . . . . 0.0 110.316 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.772 HD13 ' HB3' ' A' ' 32' ' ' GLN . 6.3 mt -61.57 -38.33 87.1 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.524 1.14 . . . . 0.0 109.311 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 57' ' ' GLN . . . . . 0.456 ' OE1' HG11 ' A' ' 114' ' ' VAL . 32.9 mt-30 -59.57 -68.32 0.29 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.462 1.101 . . . . 0.0 110.332 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 29.3 t-80 -46.93 -50.85 18.2 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.556 1.16 . . . . 0.0 109.581 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 19.5 t -41.34 -43.83 2.6 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.527 1.142 . . . . 0.0 109.987 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 60' ' ' THR . . . . . 0.698 HG23 ' HA ' ' A' ' 26' ' ' ILE . 99.5 m -74.44 -42.13 59.66 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.121 . . . . 0.0 110.369 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 11.4 t-20 -47.93 -53.86 14.59 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.273 -179.939 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 62' ' ' GLN . . . . . 0.415 ' O ' ' C ' ' A' ' 63' ' ' LEU . 2.3 mm100 -57.0 -61.95 2.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.108 . . . . 0.0 110.296 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 63' ' ' LEU . . . . . 0.415 ' C ' ' O ' ' A' ' 62' ' ' GLN . 11.0 mt -39.2 -62.71 0.62 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.537 1.148 . . . . 0.0 109.269 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -42.13 -56.48 2.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.446 1.091 . . . . 0.0 109.265 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -41.03 -57.13 2.11 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.101 . . . . 0.0 109.274 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 2.1 mt-10 -63.65 -45.09 91.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.483 1.115 . . . . 0.0 110.314 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 2.9 m -47.65 -58.14 4.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 110.382 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 9.7 t-20 -53.0 -49.56 65.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 109.33 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -55.74 -49.44 73.06 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.431 1.082 . . . . 0.0 110.255 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.448 HD21 ' NH1' ' A' ' 10' ' ' ARG . 39.9 mt -54.84 -44.56 74.06 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 0.0 109.352 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 36.6 mt -56.24 -42.1 76.8 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.109 . . . . 0.0 109.282 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -58.23 -45.65 87.33 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.5 1.125 . . . . 0.0 109.315 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 73' ' ' GLU . . . . . 0.732 ' HB2' HD13 ' A' ' 15' ' ' ILE . 9.3 mt-10 -59.28 -46.89 87.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.502 1.127 . . . . 0.0 110.339 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 74' ' ' LEU . . . . . 0.702 ' CD2' ' CE2' ' A' ' 12' ' ' PHE . 0.8 OUTLIER -43.23 -68.86 0.16 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.512 1.132 . . . . 0.0 109.253 179.992 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -57.13 -26.66 56.31 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.484 1.115 . . . . 0.0 110.976 -179.939 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -64.05 -39.53 94.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 0.756 . . . . 0.0 109.967 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 77' ' ' LEU . . . . . 0.71 HD11 HD12 ' A' ' 15' ' ' ILE . 63.1 mt -52.19 152.79 5.49 Favored Pre-proline 0 C--N 1.324 -0.516 0 O-C-N 124.5 1.125 . . . . 0.0 109.31 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.05 -167.16 0.4 Allowed 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.441 1.758 . . . . 0.0 110.982 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 79' ' ' LEU . . . . . 0.401 ' HA ' ' HD3' ' A' ' 80' ' ' PRO . 1.4 mt -130.09 146.4 61.33 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.3 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 80' ' ' PRO . . . . . 0.401 ' HD3' ' HA ' ' A' ' 79' ' ' LEU . 18.3 Cg_endo -75.01 166.12 29.87 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.551 1.817 . . . . 0.0 110.986 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -70.19 -31.58 69.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.142 . . . . 0.0 109.265 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -84.84 142.04 30.03 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 110.058 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 66.2 m -79.61 -42.84 24.09 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.534 1.146 . . . . 0.0 110.397 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -43.8 -35.32 1.85 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 110.007 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 62.4 mm-40 -79.86 -43.91 21.43 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.478 1.111 . . . . 0.0 110.294 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 52.8 mt-30 -48.19 -43.13 31.51 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.474 1.109 . . . . 0.0 110.307 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 87' ' ' ARG . . . . . 0.424 ' C ' ' N ' ' A' ' 89' ' ' GLN . 0.0 OUTLIER -67.21 -63.86 0.97 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.548 1.155 . . . . 0.0 110.284 -179.979 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 12.7 mm100 -42.14 -27.57 0.14 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.322 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 89' ' ' GLN . . . . . 0.424 ' N ' ' C ' ' A' ' 87' ' ' ARG . 6.7 mt-30 -80.15 -65.17 1.04 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.453 1.095 . . . . 0.0 110.302 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 14.1 ptt180 -53.79 -32.14 51.48 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 0.0 110.293 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 68.7 mt -57.46 -44.11 84.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.515 1.135 . . . . 0.0 109.307 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -67.62 -46.52 72.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 110.303 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 93' ' ' LYS . . . . . 0.526 ' HG3' HD22 ' A' ' 74' ' ' LEU . 0.3 OUTLIER -54.78 -60.35 3.48 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.527 1.142 . . . . 0.0 109.309 179.989 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 4.7 mm-40 -41.71 -44.83 3.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 110.273 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 2.1 ttp85 -69.85 -48.65 58.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.477 1.11 . . . . 0.0 110.324 -179.976 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 96' ' ' LEU . . . . . 0.628 ' CD1' HD11 ' A' ' 74' ' ' LEU . 28.3 mt -47.53 -42.39 23.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.455 1.097 . . . . 0.0 109.3 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -61.84 -58.42 8.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 110.965 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 98' ' ' ASN . . . . . 0.409 ' O ' ' C ' ' A' ' 99' ' ' ASP . 0.3 OUTLIER -58.83 -61.58 2.52 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.522 1.139 . . . . 0.0 109.333 179.99 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 99' ' ' ASP . . . . . 0.409 ' C ' ' O ' ' A' ' 98' ' ' ASN . 0.6 OUTLIER -39.69 -57.7 1.47 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 -179.987 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 100' ' ' PHE . . . . . 0.466 ' O ' ' HB3' ' A' ' 103' ' ' ALA . 9.3 t80 -51.01 -57.08 9.53 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.144 . . . . 0.0 110.991 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 101' ' ' SER . . . . . 0.542 ' O ' ' N ' ' A' ' 105' ' ' ASN . 0.0 OUTLIER -43.51 -69.39 0.14 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 110.022 179.938 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 102' ' ' ALA . . . . . 0.452 ' C ' ' O ' ' A' ' 101' ' ' SER . . . -36.96 -38.23 0.18 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.51 1.131 . . . . 0.0 109.293 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 103' ' ' ALA . . . . . 0.466 ' HB3' ' O ' ' A' ' 100' ' ' PHE . . . -77.36 -50.42 12.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.12 . . . . 0.0 109.259 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 104' ' ' LEU . . . . . 0.734 HD13 ' N ' ' A' ' 105' ' ' ASN . 0.2 OUTLIER -61.51 -56.52 19.11 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 109.313 179.989 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 105' ' ' ASN . . . . . 0.734 ' N ' HD13 ' A' ' 104' ' ' LEU . 2.1 t-20 -45.81 -44.46 14.11 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.102 . . . . 0.0 109.246 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 106' ' ' ASN . . . . . 0.971 ' HB3' HG21 ' A' ' 30' ' ' THR . 1.7 m-20 -52.81 -53.12 53.01 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.521 1.138 . . . . 0.0 109.316 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 107' ' ' PHE . . . . . 0.402 ' O ' ' N ' ' A' ' 111' ' ' GLN . 9.7 t80 -57.36 -40.26 77.71 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.515 1.134 . . . . 0.0 111.015 179.944 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 2.6 mt-30 -59.63 -59.64 5.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 0.0 110.303 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -54.72 -22.1 12.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 109.298 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 110' ' ' VAL . . . . . 0.844 HG22 ' HE2' ' A' ' 34' ' ' LYS . 43.6 t -87.05 -34.75 7.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.257 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 111' ' ' GLN . . . . . 0.402 ' N ' ' O ' ' A' ' 107' ' ' PHE . 1.3 pt20 -62.6 -37.62 86.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.107 . . . . 0.0 110.33 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.24 -52.09 31.22 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 110.273 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -55.21 -41.68 72.32 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.449 1.093 . . . . 0.0 110.272 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 114' ' ' VAL . . . . . 0.825 HG23 ' O ' ' A' ' 110' ' ' VAL . 75.0 t -58.9 -42.98 87.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.554 1.159 . . . . 0.0 109.311 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 23.3 m -58.13 -54.28 48.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 110.02 179.97 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -50.36 -42.15 52.8 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.504 1.127 . . . . 0.0 110.309 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 2.3 mmpt? -59.7 -53.25 60.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 0.0 109.353 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 118' ' ' GLU . . . . . 0.505 ' O ' HD12 ' A' ' 122' ' ' ILE . 3.4 mm-40 -65.21 -12.23 49.12 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.52 1.137 . . . . 0.0 110.314 179.952 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 13.0 tttm -86.67 -46.0 10.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 109.335 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -62.91 -34.41 77.38 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.488 1.118 . . . . 0.0 110.352 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -54.34 -61.44 2.3 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.146 . . . . 0.0 109.993 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 122' ' ' ILE . . . . . 0.505 HD12 ' O ' ' A' ' 118' ' ' GLU . 2.9 mp -73.85 -63.23 1.06 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.5 1.125 . . . . 0.0 109.296 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . 65.18 -177.79 0.18 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.284 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -50.15 170.91 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 110.311 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 73.3 m 64.2 70.24 0.51 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 109.998 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . 157.79 90.83 0.08 OUTLIER Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.481 1.113 . . . . 0.0 111.037 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 93.55 0.96 Allowed 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.453 1.764 . . . . 0.0 110.997 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 23.3 t 44.79 88.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 0.0 110.003 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 74.64 167.14 0.29 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 109.951 179.928 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.998 0 O-C-N 124.519 1.137 . . . . 0.0 111.002 179.992 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.97 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.6 t 56.35 75.65 0.33 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.521 0.777 . . . . 0.0 109.993 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 4.8 t -108.31 160.52 15.79 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.465 1.103 . . . . 0.0 109.995 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -123.88 112.41 1.84 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.484 1.115 . . . . 0.0 110.99 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.8 t -133.21 165.08 25.63 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.474 0.749 . . . . 0.0 110.007 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 2.7 p -136.91 -58.1 0.72 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.124 . . . . 0.0 109.991 179.949 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -159.76 -103.94 0.19 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.488 1.118 . . . . 0.0 110.975 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 8.8 tt0 66.24 167.75 0.21 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.519 0.776 . . . . 0.0 110.311 -179.943 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.2 mm? -87.53 112.88 22.7 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 0.0 109.263 -179.966 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.511 ' O ' HD11 ' A' ' 15' ' ' ILE . 4.3 mtt-85 47.99 67.12 0.88 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.541 1.151 . . . . 0.0 110.265 179.956 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 11' ' ' ASP . . . . . 0.42 ' O ' ' N ' ' A' ' 14' ' ' SER . 8.7 t0 -79.95 156.09 27.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.144 . . . . 0.0 109.295 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 12' ' ' PHE . . . . . 0.571 ' CD2' ' CD2' ' A' ' 74' ' ' LEU . 28.4 t80 -44.4 -47.02 9.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.538 1.149 . . . . 0.0 110.972 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -67.74 -31.42 71.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 110.01 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 14' ' ' SER . . . . . 0.42 ' N ' ' O ' ' A' ' 11' ' ' ASP . 38.2 m -75.41 -38.57 59.77 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 109.987 -179.956 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 15' ' ' ILE . . . . . 0.585 HD12 HD11 ' A' ' 77' ' ' LEU . 40.0 mt -73.6 -46.95 46.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 0.0 109.316 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 16' ' ' ILE . . . . . 0.613 HG12 HD11 ' A' ' 74' ' ' LEU . 0.4 OUTLIER -51.41 -66.3 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.437 1.086 . . . . 0.0 109.277 -179.996 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -38.49 -51.1 1.58 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.499 1.124 . . . . 0.0 110.327 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 96.3 m -58.85 -47.66 84.08 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 0.0 110.365 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 34.2 m -50.87 -54.56 22.91 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.498 1.123 . . . . 0.0 108.305 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 1.3 t -48.73 -57.52 6.19 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.474 1.109 . . . . 0.0 110.018 179.962 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -48.08 -63.21 3.74 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.511 1.132 . . . . 0.0 110.977 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 30.8 m-20 -42.21 -58.49 2.13 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 0.78 . . . . 0.0 109.305 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 63.5 mt -40.37 -61.39 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.143 . . . . 0.0 109.309 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 7.6 mm100 -42.12 -61.9 1.05 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 110.33 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 25' ' ' ARG . . . . . . . . . . . . . 1.8 mpt_? -45.26 -56.34 4.95 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 110.343 179.927 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.736 ' HA ' HG23 ' A' ' 60' ' ' THR . 43.5 mt -44.3 -52.3 1.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 0.0 109.281 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 3.0 t -66.35 -35.21 79.78 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.128 . . . . 0.0 110.013 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 28' ' ' GLN . . . . . 0.436 ' O ' ' N ' ' A' ' 31' ' ' ALA . 12.6 mt-30 -62.98 -66.14 0.58 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 110.284 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.481 ' HB3' ' OG1' ' A' ' 60' ' ' THR . . . -46.72 -42.8 17.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 0.0 109.322 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 30' ' ' THR . . . . . 0.739 HG21 ' HB3' ' A' ' 106' ' ' ASN . 2.0 m -57.47 -31.31 65.83 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.486 1.116 . . . . 0.0 110.418 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -76.27 -40.53 51.51 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.459 1.099 . . . . 0.0 109.315 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 32' ' ' GLN . . . . . 0.474 ' HB2' HD22 ' A' ' 56' ' ' LEU . 1.3 mt-30 -60.34 -40.91 92.35 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 0.0 110.329 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.985 HG22 ' HE1' ' A' ' 37' ' ' MET . 4.0 mt -61.62 -47.49 93.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.145 . . . . 0.0 109.327 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 34' ' ' LYS . . . . . 0.727 ' HE2' HG22 ' A' ' 110' ' ' VAL . 19.7 mttm -64.91 -37.6 88.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.469 1.105 . . . . 0.0 109.305 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -71.61 -34.19 69.63 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 109.282 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.659 HD13 ' HB3' ' A' ' 52' ' ' ASN . 30.5 mt -83.35 -24.35 32.11 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.51 1.131 . . . . 0.0 109.25 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 37' ' ' MET . . . . . 0.985 ' HE1' HG22 ' A' ' 33' ' ' ILE . 1.0 OUTLIER -58.15 -48.41 80.36 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.521 1.138 . . . . 0.0 110.957 -179.956 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -70.35 -25.75 63.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 0.0 109.975 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 30.6 mt-30 -64.15 -21.26 66.48 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 0.0 110.267 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 13.0 mt -60.16 -59.42 5.45 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.477 1.11 . . . . 0.0 109.298 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -76.77 66.35 2.77 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.508 1.13 . . . . 0.0 111.043 179.957 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -171.04 155.76 4.58 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 0.768 . . . . 0.0 110.367 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 62.61 -176.54 0.14 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.47 1.106 . . . . 0.0 109.286 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -69.85 -69.63 0.34 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.469 1.106 . . . . 0.0 110.293 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 12.7 m-20 -108.75 178.67 4.41 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.299 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 46' ' ' SER . . . . . 0.742 ' CB ' HD23 ' A' ' 49' ' ' LEU . 2.0 p -162.72 64.36 0.2 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.487 1.117 . . . . 0.0 110.046 179.956 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -88.0 -52.2 5.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.988 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -45.92 -56.95 4.79 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 109.35 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.744 HD13 ' N ' ' A' ' 49' ' ' LEU . 0.0 OUTLIER -49.02 -64.27 0.86 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 109.343 179.959 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 50' ' ' GLN . . . . . 0.805 ' HA ' HD12 ' A' ' 53' ' ' LEU . 0.4 OUTLIER -36.08 -61.81 0.47 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.516 1.135 . . . . 0.0 110.333 179.974 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 3.7 mt-10 -51.16 -42.96 61.14 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 110.302 -180.0 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 52' ' ' ASN . . . . . 0.659 ' HB3' HD13 ' A' ' 36' ' ' LEU . 8.7 t-20 -57.18 -48.41 78.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.454 1.096 . . . . 0.0 109.305 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 53' ' ' LEU . . . . . 0.805 HD12 ' HA ' ' A' ' 50' ' ' GLN . 18.8 mt -46.02 -62.95 1.11 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.544 1.153 . . . . 0.0 109.28 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 16.8 mt-30 -49.8 -65.21 0.6 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.558 1.161 . . . . 0.0 110.333 -179.968 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -42.76 -53.07 4.73 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.565 1.165 . . . . 0.0 110.278 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.543 ' CD1' ' CD1' ' A' ' 36' ' ' LEU . 3.6 mt -54.07 -58.56 6.88 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 0.0 109.298 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 38.8 mt-30 -46.57 -62.12 1.51 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.142 . . . . 0.0 110.342 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -47.5 -57.32 5.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 109.56 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -39.28 -45.28 1.38 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.537 1.148 . . . . 0.0 109.965 -179.934 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 60' ' ' THR . . . . . 0.736 HG23 ' HA ' ' A' ' 26' ' ' ILE . 98.7 m -72.08 -46.21 57.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.556 1.16 . . . . 0.0 110.41 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -44.1 -53.4 6.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.475 1.11 . . . . 0.0 109.289 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 62' ' ' GLN . . . . . 0.422 ' O ' ' C ' ' A' ' 63' ' ' LEU . 1.4 mt-30 -59.39 -59.97 4.6 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.438 1.086 . . . . 0.0 110.282 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 63' ' ' LEU . . . . . 0.422 ' C ' ' O ' ' A' ' 62' ' ' GLN . 9.5 mt -38.32 -60.33 0.79 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.494 1.121 . . . . 0.0 109.271 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -42.81 -60.68 1.5 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 109.342 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -42.96 -51.44 5.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 0.0 109.303 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -58.51 -48.84 79.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.522 1.139 . . . . 0.0 110.274 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 1.6 m -53.57 -53.14 55.96 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 0.0 110.386 -179.966 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 23.0 t30 -56.94 -41.8 78.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 0.0 109.34 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 19.4 mm-40 -61.51 -40.29 94.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.517 1.135 . . . . 0.0 110.303 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.434 HD22 HG23 ' A' ' 15' ' ' ILE . 76.5 mt -70.08 -48.63 56.95 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 109.275 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 71' ' ' LEU . . . . . 0.918 HD13 ' SD ' ' A' ' 97' ' ' MET . 87.7 mt -53.62 -20.92 5.81 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 6.2 mtpp -88.21 -37.79 15.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.108 . . . . 0.0 109.303 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 73' ' ' GLU . . . . . 0.572 ' HG3' HD13 ' A' ' 15' ' ' ILE . 5.7 pt-20 -76.83 -23.07 52.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 110.3 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 74' ' ' LEU . . . . . 0.613 HD11 HG12 ' A' ' 16' ' ' ILE . 0.5 OUTLIER -66.01 -67.42 0.45 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.522 1.139 . . . . 0.0 109.285 -179.969 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -54.73 -23.74 30.41 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.482 1.114 . . . . 0.0 110.989 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -61.6 -44.41 97.05 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.526 0.78 . . . . 0.0 109.995 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 77' ' ' LEU . . . . . 0.585 HD11 HD12 ' A' ' 15' ' ' ILE . 62.1 mt -43.22 157.33 0.25 Allowed Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.125 . . . . 0.0 109.306 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 -172.63 1.31 Allowed 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.438 1.757 . . . . 0.0 110.975 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.2 mt -113.36 148.11 38.9 Favored Pre-proline 0 C--N 1.326 -0.453 0 O-C-N 124.449 1.093 . . . . 0.0 109.328 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 140.39 25.37 Favored 'Trans proline' 0 C--N 1.359 1.13 0 O-C-N 124.485 1.781 . . . . 0.0 111.018 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 1.8 mp -47.93 -24.87 1.15 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 109.258 -179.97 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -91.33 136.67 32.94 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.113 . . . . 0.0 109.997 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 19.6 m -78.23 -18.89 54.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.479 1.112 . . . . 0.0 110.394 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -69.81 -33.08 71.85 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 109.992 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 35.4 mm-40 -86.38 -16.1 38.36 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.128 . . . . 0.0 110.289 -179.966 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 68.4 mt-30 -66.5 -66.98 0.48 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.116 . . . . 0.0 110.281 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 13.5 ptt180 -55.32 -41.33 72.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.497 1.123 . . . . 0.0 110.312 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 56.9 mm-40 -60.61 -29.37 69.18 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.5 1.125 . . . . 0.0 110.31 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 3.4 mt-30 -73.41 -61.03 1.97 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.548 1.155 . . . . 0.0 110.288 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 1.5 ptt180 -56.63 -38.51 72.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.481 1.113 . . . . 0.0 110.315 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 53.2 mt -59.87 -52.02 67.21 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 109.33 179.951 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 9.2 mm100 -53.72 -41.45 67.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 110.34 179.94 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -69.07 -44.34 72.78 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.569 1.168 . . . . 0.0 109.291 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 20.2 mm-40 -48.58 -46.1 38.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 110.285 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 8.4 mmt180 -67.96 -41.3 82.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.469 1.106 . . . . 0.0 110.292 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 96' ' ' LEU . . . . . 0.608 HD11 HD13 ' A' ' 16' ' ' ILE . 25.8 mt -54.28 -47.42 72.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.293 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 97' ' ' MET . . . . . 0.918 ' SD ' HD13 ' A' ' 71' ' ' LEU . 33.3 mmm -59.14 -48.84 80.13 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 110.997 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -59.4 -59.57 5.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.261 -179.946 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -45.93 -56.37 5.56 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.549 1.156 . . . . 0.0 109.315 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 36.7 t80 -52.09 -45.33 64.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 0.0 110.991 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 101' ' ' SER . . . . . 0.42 ' O ' ' N ' ' A' ' 104' ' ' LEU . 0.1 OUTLIER -56.68 -56.92 15.3 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.136 . . . . 0.0 109.988 -179.971 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -47.43 -37.16 11.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 109.334 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -75.82 -34.89 60.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.109 . . . . 0.0 109.317 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 104' ' ' LEU . . . . . 0.42 ' N ' ' O ' ' A' ' 101' ' ' SER . 11.2 tp -64.37 -61.51 2.18 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.46 1.1 . . . . 0.0 109.31 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 53.9 t-20 -41.71 -45.84 3.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.111 . . . . 0.0 109.305 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 106' ' ' ASN . . . . . 0.739 ' HB3' HG21 ' A' ' 30' ' ' THR . 1.3 m-20 -49.22 -60.57 2.69 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 109.331 179.96 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 107' ' ' PHE . . . . . . . . . . . . . 6.0 t80 -50.4 -46.96 56.55 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.538 1.149 . . . . 0.0 111.033 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 29.6 mt-30 -56.77 -59.78 4.52 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.511 1.132 . . . . 0.0 110.288 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -52.76 -21.81 4.54 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.535 1.147 . . . . 0.0 109.328 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 110' ' ' VAL . . . . . 0.904 ' O ' HG23 ' A' ' 114' ' ' VAL . 23.1 t -87.33 -40.72 14.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.484 1.115 . . . . 0.0 109.312 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 2.1 pt20 -56.94 -38.12 72.49 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.521 1.138 . . . . 0.0 110.301 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.23 -50.95 23.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.457 1.098 . . . . 0.0 110.299 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -57.82 -41.31 81.95 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.488 1.117 . . . . 0.0 110.29 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 114' ' ' VAL . . . . . 0.904 HG23 ' O ' ' A' ' 110' ' ' VAL . 96.2 t -59.0 -51.79 68.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.45 1.094 . . . . 0.0 109.276 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 49.7 m -54.37 -51.04 66.04 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 1.145 . . . . 0.0 110.027 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -46.29 -44.09 16.3 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.432 1.082 . . . . 0.0 110.291 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -59.28 -53.11 61.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.412 1.07 . . . . 0.0 109.313 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 3.5 mm-40 -64.76 -11.42 36.28 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.481 1.113 . . . . 0.0 110.337 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 12.5 mtpt -95.12 -31.68 13.44 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.266 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -71.03 -24.57 62.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.549 1.156 . . . . 0.0 110.32 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 8.5 t -72.41 -64.25 0.99 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 110.01 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 122' ' ' ILE . . . . . 0.525 ' O ' ' HB3' ' A' ' 123' ' ' ALA . 1.9 mt -56.83 -68.21 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 109.265 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 123' ' ' ALA . . . . . 0.525 ' HB3' ' O ' ' A' ' 122' ' ' ILE . . . 72.66 176.51 0.27 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.449 1.093 . . . . 0.0 109.277 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 124' ' ' ARG . . . . . 0.427 ' O ' ' N ' ' A' ' 126' ' ' GLY . 26.6 mtp180 -51.55 170.12 0.05 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.531 1.144 . . . . 0.0 110.295 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 63.97 -78.29 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.447 1.092 . . . . 0.0 109.986 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 126' ' ' GLY . . . . . 0.427 ' N ' ' O ' ' A' ' 124' ' ' ARG . . . 57.51 -145.78 38.56 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.465 1.103 . . . . 0.0 110.999 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 71.54 4.92 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.494 1.786 . . . . 0.0 111.007 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 50.53 82.8 0.05 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.491 1.119 . . . . 0.0 109.983 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 98.1 p 48.51 91.17 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 110.011 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.04 0 O-C-N 124.48 1.113 . . . . 0.0 111.015 -179.974 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.036 0 N-CA-C 110.974 -0.85 . . . . 0.0 110.974 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 7.9 t -140.71 -59.56 0.51 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.52 0.776 . . . . 0.0 110.031 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 4.1 m 75.69 -68.51 0.2 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.128 . . . . 0.0 109.984 179.967 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -172.22 84.12 0.08 OUTLIER Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.512 1.132 . . . . 0.0 110.989 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 34.5 m 62.11 94.74 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.474 0.749 . . . . 0.0 110.009 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -134.72 81.17 1.89 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.547 1.154 . . . . 0.0 110.032 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -89.21 66.48 3.01 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.446 1.091 . . . . 0.0 111.026 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 42.9 mt-30 -142.23 165.59 27.01 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.535 0.785 . . . . 0.0 110.319 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.433 HD23 ' HG3' ' A' ' 10' ' ' ARG . 4.5 tt 61.07 114.62 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.476 1.11 . . . . 0.0 109.304 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.433 ' HG3' HD23 ' A' ' 9' ' ' LEU . 0.8 OUTLIER 43.32 77.56 0.06 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.517 1.135 . . . . 0.0 110.324 -179.956 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 11' ' ' ASP . . . . . 0.459 ' O ' ' N ' ' A' ' 14' ' ' SER . 3.7 m-20 -104.77 131.7 51.91 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.507 1.13 . . . . 0.0 109.276 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 12' ' ' PHE . . . . . 0.684 ' CE2' ' CD2' ' A' ' 74' ' ' LEU . 27.7 t80 -38.42 -56.56 1.24 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 111.026 179.94 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 7.1 t -60.53 -36.71 79.07 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.504 1.128 . . . . 0.0 110.001 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 14' ' ' SER . . . . . 0.459 ' N ' ' O ' ' A' ' 11' ' ' ASP . 71.7 m -68.59 -34.45 75.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.969 -179.945 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 15' ' ' ILE . . . . . 0.703 HD12 HD11 ' A' ' 77' ' ' LEU . 36.5 mt -80.89 -38.2 16.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 0.0 109.312 -180.0 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 16' ' ' ILE . . . . . 0.913 HG12 HD11 ' A' ' 74' ' ' LEU . 0.6 OUTLIER -63.98 -69.57 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.099 . . . . 0.0 109.313 179.995 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -38.71 -56.94 1.26 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 110.268 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 23.6 m -53.41 -47.24 69.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.492 1.12 . . . . 0.0 110.352 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 26.5 m -55.07 -48.94 72.84 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 0.0 108.25 -179.929 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 15.1 t -47.99 -47.49 33.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.525 1.141 . . . . 0.0 109.989 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -58.09 -57.75 18.21 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.467 1.104 . . . . 0.0 110.994 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 22' ' ' ASN . . . . . 0.47 ' HA ' HD22 ' A' ' 63' ' ' LEU . 24.2 m-80 -41.23 -59.21 1.58 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 0.756 . . . . 0.0 109.268 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 23' ' ' ILE . . . . . 0.734 ' HA ' HD12 ' A' ' 26' ' ' ILE . 46.8 mt -46.99 -61.74 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 109.296 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 4.0 mm-40 -40.48 -61.23 0.95 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 110.312 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 25' ' ' ARG . . . . . 0.589 ' HB3' HD13 ' A' ' 63' ' ' LEU . 4.2 mpt_? -51.24 -55.26 19.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 110.331 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.863 ' HA ' HG23 ' A' ' 60' ' ' THR . 39.5 mt -40.6 -55.03 0.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.447 1.092 . . . . 0.0 109.29 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 96.0 p -64.33 -42.97 96.01 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.477 1.111 . . . . 0.0 110.044 179.964 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 28' ' ' GLN . . . . . 0.422 ' O ' ' N ' ' A' ' 31' ' ' ALA . 7.8 mt-30 -53.41 -65.87 0.49 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.118 . . . . 0.0 110.278 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.644 ' O ' HD12 ' A' ' 33' ' ' ILE . . . -48.56 -40.39 27.0 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.516 1.135 . . . . 0.0 109.263 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 30' ' ' THR . . . . . 0.763 HG21 ' HB3' ' A' ' 106' ' ' ASN . 2.2 m -61.31 -27.09 68.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 0.0 110.437 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.422 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -80.87 -37.12 30.4 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.536 1.147 . . . . 0.0 109.323 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 32' ' ' GLN . . . . . 0.787 ' HB3' HD13 ' A' ' 56' ' ' LEU . 0.7 OUTLIER -61.83 -37.77 85.7 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.49 1.118 . . . . 0.0 110.31 179.951 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.644 HD12 ' O ' ' A' ' 29' ' ' ALA . 2.0 mt -66.03 -45.39 90.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 109.307 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 34' ' ' LYS . . . . . 0.749 ' HE2' HG22 ' A' ' 110' ' ' VAL . 23.9 mttm -67.97 -32.73 73.35 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.554 1.159 . . . . 0.0 109.318 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 8.0 t30 -76.31 -40.88 50.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.471 1.107 . . . . 0.0 109.313 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.441 HD13 ' HB3' ' A' ' 52' ' ' ASN . 52.0 mt -79.09 -13.46 59.73 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.523 1.14 . . . . 0.0 109.29 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 37' ' ' MET . . . . . 0.532 ' HA ' HD12 ' A' ' 40' ' ' LEU . 3.1 ttm -61.23 -65.6 0.67 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 0.0 110.957 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 21.2 m -54.5 -31.91 56.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 0.0 110.041 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 4.6 mt-30 -55.78 -38.21 69.59 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 110.312 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 0.782 HD11 HD11 ' A' ' 53' ' ' LEU . 5.5 mt -55.33 -21.03 13.35 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.13 . . . . 0.0 109.258 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -69.96 87.79 0.3 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.49 1.119 . . . . 0.0 110.992 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 2.2 p -141.28 -176.58 4.76 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.463 0.743 . . . . 0.0 110.44 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -113.12 46.71 1.2 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.557 1.16 . . . . 0.0 109.262 -179.924 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 14.1 mt-30 -153.48 -95.41 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 110.267 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -167.16 -65.81 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.129 . . . . 0.0 109.305 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 11.5 m 69.7 86.56 0.13 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.539 1.149 . . . . 0.0 109.996 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 17.2 t -73.9 -51.95 14.5 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.523 1.139 . . . . 0.0 110.01 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -40.67 -39.8 1.15 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.114 . . . . 0.0 109.297 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.451 ' O ' ' N ' ' A' ' 52' ' ' ASN . 0.9 OUTLIER -51.74 -71.91 0.06 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.532 1.145 . . . . 0.0 109.311 179.973 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 50' ' ' GLN . . . . . 0.778 ' HA ' HD12 ' A' ' 53' ' ' LEU . 72.7 mt-30 -42.97 -50.32 5.88 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 110.282 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 5.4 mm-40 -55.64 -35.49 65.99 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.503 1.127 . . . . 0.0 110.286 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 52' ' ' ASN . . . . . 0.505 ' O ' HD12 ' A' ' 56' ' ' LEU . 5.7 t-20 -67.7 -35.11 78.21 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.504 1.128 . . . . 0.0 109.329 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 53' ' ' LEU . . . . . 0.782 HD11 HD11 ' A' ' 40' ' ' LEU . 12.5 mt -66.41 -59.92 3.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.141 . . . . 0.0 109.27 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 3.7 mm-40 -47.75 -57.83 5.08 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.46 1.1 . . . . 0.0 110.28 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -47.29 -44.57 23.44 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 110.286 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.787 HD13 ' HB3' ' A' ' 32' ' ' GLN . 7.3 mt -70.26 -45.25 66.78 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.267 -179.946 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 30.1 mt-30 -57.39 -56.82 16.89 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 110.319 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 3.3 t-160 -53.5 -53.5 50.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.148 . . . . 0.0 109.602 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -39.31 -59.18 1.09 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.511 1.132 . . . . 0.0 109.988 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 60' ' ' THR . . . . . 0.863 HG23 ' HA ' ' A' ' 26' ' ' ILE . 84.5 m -56.19 -46.03 79.58 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.475 1.109 . . . . 0.0 110.382 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 1.9 t30 -42.39 -56.35 3.03 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 0.0 109.293 -179.947 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 62' ' ' GLN . . . . . 0.414 ' O ' ' C ' ' A' ' 63' ' ' LEU . 17.2 mm-40 -57.9 -62.35 1.87 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 110.288 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 63' ' ' LEU . . . . . 0.589 HD13 ' HB3' ' A' ' 25' ' ' ARG . 12.4 mt -38.88 -56.11 1.43 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 109.299 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -48.86 -53.55 18.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.56 1.163 . . . . 0.0 109.344 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -48.11 -51.07 26.24 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 109.256 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 16.8 mt-10 -58.46 -45.28 88.92 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 110.284 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 67' ' ' THR . . . . . 0.418 ' HG1' ' H ' ' A' ' 67' ' ' THR . 0.6 OUTLIER -50.68 -51.84 45.62 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.135 . . . . 0.0 110.398 -179.964 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 12.1 t-20 -51.12 -61.43 2.23 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.143 . . . . 0.0 109.297 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 69' ' ' GLU . . . . . 0.52 ' O ' ' HG2' ' A' ' 73' ' ' GLU . 10.7 mt-10 -49.77 -57.0 8.21 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.455 1.097 . . . . 0.0 110.346 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.527 HD22 HG23 ' A' ' 15' ' ' ILE . 27.9 mt -50.39 -43.17 54.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.108 . . . . 0.0 109.296 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 72.6 mt -68.25 -20.45 64.8 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.536 1.148 . . . . 0.0 109.281 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 72' ' ' LYS . . . . . 0.452 ' N ' ' O ' ' A' ' 69' ' ' GLU . 28.5 mtpt -82.54 -16.47 48.5 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.535 1.147 . . . . 0.0 109.235 -179.961 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 73' ' ' GLU . . . . . 0.599 ' HB2' HD13 ' A' ' 15' ' ' ILE . 0.2 OUTLIER -92.99 -40.75 10.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.471 1.107 . . . . 0.0 110.256 -179.964 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 74' ' ' LEU . . . . . 0.913 HD11 HG12 ' A' ' 16' ' ' ILE . 0.4 OUTLIER -47.1 -71.74 0.07 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.513 1.133 . . . . 0.0 109.317 179.999 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -51.72 -31.89 31.53 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.487 1.117 . . . . 0.0 110.985 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -58.6 -43.09 89.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 0.748 . . . . 0.0 109.983 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 77' ' ' LEU . . . . . 0.703 HD11 HD12 ' A' ' 15' ' ' ILE . 68.4 mt -45.5 154.31 0.53 Allowed Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 109.333 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 78' ' ' PRO . . . . . 0.632 ' C ' HD23 ' A' ' 79' ' ' LEU . 18.2 Cg_endo -74.98 169.17 23.21 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.534 1.807 . . . . 0.0 111.018 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 79' ' ' LEU . . . . . 0.729 HD23 ' N ' ' A' ' 79' ' ' LEU . 0.2 OUTLIER -102.04 147.95 34.65 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.549 1.156 . . . . 0.0 109.296 179.98 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.96 160.21 40.56 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.494 1.786 . . . . 0.0 111.008 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -65.24 -29.97 70.81 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.45 1.094 . . . . 0.0 109.285 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 2.7 m -88.14 148.16 24.56 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.138 . . . . 0.0 110.009 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 87.8 m -83.6 -41.05 18.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 110.4 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -45.95 -29.84 1.56 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.459 1.1 . . . . 0.0 110.001 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 66.9 mm-40 -86.49 -38.06 17.65 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.515 1.134 . . . . 0.0 110.317 179.972 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 50.5 mt-30 -51.43 -51.63 53.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 110.332 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.86 -53.14 59.9 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 110.252 -179.948 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 71.1 mm-40 -54.03 -31.38 51.18 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 110.321 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 7.5 mt-30 -72.92 -67.48 0.56 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.541 1.15 . . . . 0.0 110.294 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -52.35 -35.31 50.82 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.472 1.107 . . . . 0.0 110.291 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 52.9 mt -62.22 -50.38 72.0 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.137 . . . . 0.0 109.305 -179.96 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 6.0 mm-40 -52.1 -52.56 50.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.45 1.093 . . . . 0.0 110.267 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 93' ' ' LYS . . . . . 0.514 ' HG3' HD13 ' A' ' 74' ' ' LEU . 0.0 OUTLIER -59.27 -52.03 67.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.262 -179.966 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 17.9 mm-40 -44.76 -40.22 5.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 0.0 110.288 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 95' ' ' ARG . . . . . 0.402 ' HB2' ' NH1' ' A' ' 95' ' ' ARG . 0.8 OUTLIER -73.97 -38.96 64.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 110.304 -179.984 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 96' ' ' LEU . . . . . 0.786 HD11 HD13 ' A' ' 16' ' ' ILE . 89.9 mt -58.28 -39.92 80.53 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.543 1.152 . . . . 0.0 109.294 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -66.49 -56.37 11.22 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.472 1.107 . . . . 0.0 111.0 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -54.51 -61.14 2.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.105 . . . . 0.0 109.277 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 11.3 m-20 -47.61 -47.74 28.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.486 1.116 . . . . 0.0 109.26 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 100' ' ' PHE . . . . . 0.407 ' HB2' HD11 ' A' ' 23' ' ' ILE . 37.0 t80 -60.04 -41.52 92.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 0.0 110.963 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -63.06 -56.57 15.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 110.019 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -47.46 -38.87 14.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 109.3 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -75.02 -39.0 61.36 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.415 1.072 . . . . 0.0 109.278 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 9.1 tp -61.3 -62.1 2.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.538 1.149 . . . . 0.0 109.322 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 11.7 t-20 -41.34 -45.53 3.05 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.286 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 106' ' ' ASN . . . . . 0.763 ' HB3' HG21 ' A' ' 30' ' ' THR . 0.7 OUTLIER -49.9 -59.13 4.15 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.555 1.16 . . . . 0.0 109.301 -179.99 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 107' ' ' PHE . . . . . 0.412 ' O ' ' N ' ' A' ' 111' ' ' GLN . 6.5 t80 -50.94 -48.72 60.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 111.012 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 11.9 mt-30 -54.95 -57.39 11.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.142 . . . . 0.0 110.31 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -55.58 -21.2 16.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 0.0 109.267 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 110' ' ' VAL . . . . . 0.749 HG22 ' HE2' ' A' ' 34' ' ' LYS . 28.5 t -89.05 -30.89 5.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.561 1.163 . . . . 0.0 109.304 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 111' ' ' GLN . . . . . 0.412 ' N ' ' O ' ' A' ' 107' ' ' PHE . 1.9 pt20 -70.0 -35.49 74.42 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.547 1.155 . . . . 0.0 110.252 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.39 -31.88 54.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 0.0 110.293 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.44 -30.91 60.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 0.0 110.29 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 114' ' ' VAL . . . . . 0.691 HG23 ' O ' ' A' ' 110' ' ' VAL . 17.3 t -67.13 -52.36 44.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.462 1.101 . . . . 0.0 109.285 -179.953 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 4.7 m -49.34 -61.17 2.24 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.117 . . . . 0.0 109.996 179.967 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 3.8 mt-10 -43.21 -46.28 6.0 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.555 1.16 . . . . 0.0 110.281 -179.978 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 10.9 tptt -56.4 -62.31 1.81 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 109.294 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 118' ' ' GLU . . . . . 0.631 ' O ' HD12 ' A' ' 122' ' ' ILE . 3.8 mm-40 -60.6 -14.32 19.56 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.426 1.079 . . . . 0.0 110.323 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -74.96 -51.77 12.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 109.299 -179.984 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 120' ' ' GLU . . . . . 0.426 ' O ' ' HB3' ' A' ' 123' ' ' ALA . 5.5 mt-10 -63.29 -32.55 74.0 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.533 1.145 . . . . 0.0 110.278 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -51.66 -55.33 20.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 0.0 110.028 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 122' ' ' ILE . . . . . 0.631 HD12 ' O ' ' A' ' 118' ' ' GLU . 2.2 mt -44.38 -54.22 1.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.532 1.145 . . . . 0.0 109.331 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 123' ' ' ALA . . . . . 0.426 ' HB3' ' O ' ' A' ' 120' ' ' GLU . . . -43.41 -65.91 0.44 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 109.296 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 2.6 tpt180 -39.01 132.08 1.33 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.452 1.095 . . . . 0.0 110.306 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 5.2 t -87.07 133.92 33.55 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 109.948 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . -61.61 110.96 3.48 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.535 1.147 . . . . 0.0 111.0 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 61.65 5.73 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.481 1.78 . . . . 0.0 110.966 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 58.9 p -41.38 -58.72 1.77 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 109.946 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 1.5 m 63.81 142.48 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 109.983 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.996 0 O-C-N 124.541 1.151 . . . . 0.0 111.008 179.974 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.997 0 N-CA-C 111.034 -0.827 . . . . 0.0 111.034 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.1 t 71.66 69.62 0.16 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 0.762 . . . . 0.0 109.979 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 45.1 m -126.32 160.82 29.31 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 1.14 . . . . 0.0 109.971 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 102.52 159.2 25.9 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.467 1.104 . . . . 0.0 110.976 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 18.8 p -173.86 124.09 0.35 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 0.78 . . . . 0.0 109.996 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 13.8 p -165.54 135.68 3.6 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.521 1.138 . . . . 0.0 109.992 -179.957 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 47.98 -150.04 3.13 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.493 1.121 . . . . 0.0 110.957 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 13.0 tp60 -130.16 43.27 3.15 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.52 0.777 . . . . 0.0 110.343 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.442 HD22 ' N ' ' A' ' 9' ' ' LEU . 3.2 mm? -88.09 149.61 23.84 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.306 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 6.6 mtt180 -68.97 78.03 0.32 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 110.331 179.929 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 11' ' ' ASP . . . . . 0.454 ' O ' ' N ' ' A' ' 14' ' ' SER . 79.5 m-20 -86.72 148.7 25.32 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.131 . . . . 0.0 109.319 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 12' ' ' PHE . . . . . 0.821 ' CE1' HD11 ' A' ' 16' ' ' ILE . 31.0 t80 -35.77 -58.14 0.63 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.525 1.141 . . . . 0.0 110.966 -179.962 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 54.1 m -54.53 -44.67 73.01 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 110.023 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 14' ' ' SER . . . . . 0.454 ' N ' ' O ' ' A' ' 11' ' ' ASP . 44.7 m -60.29 -29.44 68.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.991 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 15' ' ' ILE . . . . . 0.882 HD12 HD11 ' A' ' 77' ' ' LEU . 15.4 mt -86.0 -30.23 6.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.114 . . . . 0.0 109.323 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 16' ' ' ILE . . . . . 0.821 HD11 ' CE1' ' A' ' 12' ' ' PHE . 3.3 mm -61.01 -66.33 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.145 . . . . 0.0 109.317 179.93 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -41.46 -57.95 2.04 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.444 1.09 . . . . 0.0 110.295 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 46.0 m -51.94 -44.17 63.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 110.394 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 23.4 m -60.63 -51.85 67.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 108.296 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 17.9 t -53.67 -61.04 2.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 0.0 110.005 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -46.07 -58.75 5.47 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.445 1.091 . . . . 0.0 110.994 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 50.9 m-20 -41.83 -58.19 2.1 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.495 0.762 . . . . 0.0 109.269 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 23' ' ' ILE . . . . . 0.571 ' HA ' HD12 ' A' ' 26' ' ' ILE . 34.6 mt -44.13 -61.59 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.45 1.094 . . . . 0.0 109.326 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 2.3 mt-30 -40.57 -62.67 0.74 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 0.0 110.282 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 25' ' ' ARG . . . . . 0.428 ' O ' ' N ' ' A' ' 29' ' ' ALA . 0.0 OUTLIER -43.7 -59.84 2.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.502 1.126 . . . . 0.0 110.289 179.997 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.732 ' HA ' HG23 ' A' ' 60' ' ' THR . 7.4 mt -39.64 -59.08 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.0 109.294 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -60.21 -40.38 89.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.553 1.158 . . . . 0.0 109.941 -179.931 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 28' ' ' GLN . . . . . 0.448 ' O ' ' N ' ' A' ' 31' ' ' ALA . 17.2 mt-30 -61.29 -66.57 0.51 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 0.0 110.331 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.428 ' N ' ' O ' ' A' ' 25' ' ' ARG . . . -45.04 -44.5 10.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 109.254 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 30' ' ' THR . . . . . 0.767 HG21 ' HB3' ' A' ' 106' ' ' ASN . 1.5 m -54.86 -35.55 64.14 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.125 . . . . 0.0 110.406 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -70.92 -44.31 66.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 109.308 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 1.3 mt-30 -53.37 -45.05 69.07 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 110.299 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 1.03 HG22 ' HE1' ' A' ' 37' ' ' MET . 4.6 mt -59.82 -50.84 78.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.124 . . . . 0.0 109.298 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 34' ' ' LYS . . . . . 0.595 ' CE ' HG22 ' A' ' 30' ' ' THR . 17.9 mtmt -57.83 -37.33 73.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 109.309 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 1.5 m120 -71.74 -44.89 63.31 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.259 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.521 ' CD1' ' CD1' ' A' ' 56' ' ' LEU . 13.6 mt -71.02 -19.61 62.49 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.109 . . . . 0.0 109.298 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 37' ' ' MET . . . . . 1.03 ' HE1' HG22 ' A' ' 33' ' ' ILE . 0.6 OUTLIER -67.7 -52.02 42.74 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 111.048 -179.99 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.32 -13.09 60.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.121 . . . . 0.0 109.981 179.948 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -73.46 -27.79 61.6 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 0.0 110.323 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 0.426 HD21 HD11 ' A' ' 53' ' ' LEU . 0.6 OUTLIER -44.64 -39.24 4.87 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.486 1.116 . . . . 0.0 109.312 179.998 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -84.93 62.7 4.51 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.436 1.085 . . . . 0.0 110.99 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -173.71 133.67 0.47 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 0.765 . . . . 0.0 110.371 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER 70.97 179.07 0.25 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.562 1.164 . . . . 0.0 109.287 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -126.79 79.18 1.85 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.111 . . . . 0.0 110.313 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 1.6 t0 -176.81 -65.63 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.107 . . . . 0.0 109.305 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 46' ' ' SER . . . . . 0.723 ' HA ' HD11 ' A' ' 49' ' ' LEU . 0.5 OUTLIER 53.87 46.91 24.73 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 110.017 -179.973 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -88.6 -62.86 1.39 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.499 1.124 . . . . 0.0 109.995 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 48' ' ' LYS . . . . . 0.421 ' O ' ' C ' ' A' ' 49' ' ' LEU . 1.1 tttt -49.59 -66.09 0.45 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.466 1.104 . . . . 0.0 109.299 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.723 HD11 ' HA ' ' A' ' 46' ' ' SER . 0.0 OUTLIER -37.95 -71.28 0.08 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.512 1.132 . . . . 0.0 109.29 179.996 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 50' ' ' GLN . . . . . 0.788 ' HA ' HD12 ' A' ' 53' ' ' LEU . 37.8 mt-30 -37.23 -55.02 1.02 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.463 1.102 . . . . 0.0 110.32 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 5.5 mt-10 -57.36 -45.1 84.72 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.521 1.138 . . . . 0.0 110.287 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 52' ' ' ASN . . . . . 0.478 ' O ' ' N ' ' A' ' 56' ' ' LEU . 12.5 m-20 -59.56 -52.92 63.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.503 1.127 . . . . 0.0 109.334 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 53' ' ' LEU . . . . . 0.788 HD12 ' HA ' ' A' ' 50' ' ' GLN . 25.6 mt -40.22 -48.05 2.53 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 0.0 109.309 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -71.17 -37.12 72.21 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.522 1.138 . . . . 0.0 110.333 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 55' ' ' GLN . . . . . 0.466 ' N ' ' O ' ' A' ' 52' ' ' ASN . 0.9 OUTLIER -69.12 -23.46 63.99 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.108 . . . . 0.0 110.24 -179.98 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.521 ' CD1' ' CD1' ' A' ' 36' ' ' LEU . 4.0 mt -83.02 -46.47 12.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 0.0 109.291 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 34.2 mt-30 -55.9 -55.26 34.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 0.0 110.312 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 9.2 t-160 -52.74 -59.43 4.49 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 109.593 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -39.73 -55.39 1.93 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 109.976 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 60' ' ' THR . . . . . 0.732 HG23 ' HA ' ' A' ' 26' ' ' ILE . 90.2 m -64.91 -43.6 92.32 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.515 1.134 . . . . 0.0 110.399 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 5.1 t30 -45.9 -56.44 5.43 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.518 1.136 . . . . 0.0 109.276 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 62' ' ' GLN . . . . . 0.42 ' O ' ' C ' ' A' ' 63' ' ' LEU . 4.6 mm-40 -59.76 -59.22 5.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 110.257 -179.958 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 63' ' ' LEU . . . . . 0.42 ' C ' ' O ' ' A' ' 62' ' ' GLN . 11.3 mt -38.62 -58.95 0.98 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.534 1.146 . . . . 0.0 109.284 -179.933 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -46.74 -59.67 2.89 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 109.254 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.6 -52.77 2.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 109.304 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -60.03 -48.76 80.39 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.127 . . . . 0.0 110.341 179.952 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 1.3 m -48.36 -57.11 6.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.139 . . . . 0.0 110.35 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 1.5 t-20 -55.79 -39.53 71.41 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.509 1.131 . . . . 0.0 109.295 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -64.92 -44.99 87.71 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 110.257 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 69.3 mt -67.67 -48.13 67.52 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.145 . . . . 0.0 109.27 -179.953 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 74.9 mt -53.56 -20.87 5.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.141 . . . . 0.0 109.296 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 12.0 mtpp -88.13 -40.79 13.48 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.442 1.089 . . . . 0.0 109.272 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 73' ' ' GLU . . . . . 0.424 ' HG3' HD13 ' A' ' 15' ' ' ILE . 6.4 pt-20 -73.0 -25.84 61.12 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 110.304 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 74' ' ' LEU . . . . . 0.493 HD22 ' CE2' ' A' ' 12' ' ' PHE . 0.5 OUTLIER -64.82 -67.15 0.46 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.1 . . . . 0.0 109.295 -179.987 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -54.48 -26.13 36.89 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.48 1.113 . . . . 0.0 110.979 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -61.05 -41.42 96.55 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.513 0.773 . . . . 0.0 109.987 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 77' ' ' LEU . . . . . 0.882 HD11 HD12 ' A' ' 15' ' ' ILE . 48.8 mt -46.77 156.99 0.49 Allowed Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.508 1.13 . . . . 0.0 109.305 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 -168.51 0.52 Allowed 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.45 1.763 . . . . 0.0 110.973 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.2 mt -122.68 147.3 50.26 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.13 . . . . 0.0 109.312 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 80' ' ' PRO . . . . . 0.432 ' HG2' ' CB ' ' A' ' 85' ' ' GLU . 18.4 Cg_endo -74.91 163.99 34.37 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.44 1.758 . . . . 0.0 111.03 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -67.67 -31.44 71.42 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.133 . . . . 0.0 109.263 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -82.6 126.75 32.66 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.479 1.112 . . . . 0.0 109.956 -179.959 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 87.3 m -66.19 -37.61 86.01 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.471 1.107 . . . . 0.0 110.426 179.961 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 84' ' ' SER . . . . . 0.479 ' O ' ' CG ' ' A' ' 88' ' ' GLN . 24.5 m -51.7 -28.61 15.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.12 . . . . 0.0 110.014 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 85' ' ' GLU . . . . . 0.432 ' CB ' ' HG2' ' A' ' 80' ' ' PRO . 48.9 mm-40 -89.11 -35.5 16.26 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.46 1.1 . . . . 0.0 110.304 -179.957 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 77.5 mt-30 -50.48 -64.89 0.67 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 0.0 110.315 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 87' ' ' ARG . . . . . 0.513 ' CZ ' ' HB3' ' A' ' 87' ' ' ARG . 4.9 ptp180 -56.92 -50.66 71.91 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.48 1.112 . . . . 0.0 110.28 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 88' ' ' GLN . . . . . 0.479 ' CG ' ' O ' ' A' ' 84' ' ' SER . 65.4 mm-40 -51.09 -24.14 3.73 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 0.0 110.305 -179.951 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 89' ' ' GLN . . . . . 0.42 ' HG2' ' CZ ' ' A' ' 12' ' ' PHE . 0.9 OUTLIER -78.63 -65.93 0.92 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.453 1.096 . . . . 0.0 110.297 179.98 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -57.5 -33.89 68.51 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 0.0 110.312 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 91' ' ' LEU . . . . . 0.401 HD23 ' HA ' ' A' ' 91' ' ' LEU . 20.3 mt -58.84 -54.26 49.11 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.457 1.098 . . . . 0.0 109.291 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 15.2 mm100 -53.23 -62.82 1.4 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.13 . . . . 0.0 110.28 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 1.6 ttpt -46.02 -58.37 3.64 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.428 1.08 . . . . 0.0 109.308 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 23.4 mm-40 -41.32 -55.01 2.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.317 179.966 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 13.6 mmt85 -58.79 -46.3 87.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.508 1.13 . . . . 0.0 110.254 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 96' ' ' LEU . . . . . . . . . . . . . 1.4 mt -54.81 -42.57 72.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 109.276 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 5.7 mtp -60.76 -50.39 73.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.13 . . . . 0.0 110.998 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -63.93 -37.89 89.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.52 1.138 . . . . 0.0 109.334 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 67.2 m-20 -62.69 -59.25 5.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.46 1.1 . . . . 0.0 109.323 179.943 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 100' ' ' PHE . . . . . 0.43 ' O ' ' N ' ' A' ' 104' ' ' LEU . 42.8 t80 -49.17 -40.32 32.58 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 0.0 110.976 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -56.28 -58.61 7.23 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.528 1.143 . . . . 0.0 110.05 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -48.46 -41.29 29.15 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.481 1.113 . . . . 0.0 109.299 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -72.13 -35.79 69.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.535 1.147 . . . . 0.0 109.275 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 104' ' ' LEU . . . . . 0.43 ' N ' ' O ' ' A' ' 100' ' ' PHE . 10.2 tp -62.54 -59.18 5.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.128 . . . . 0.0 109.324 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 34.5 t-20 -44.85 -47.34 11.07 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.433 1.083 . . . . 0.0 109.335 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 106' ' ' ASN . . . . . 0.767 ' HB3' HG21 ' A' ' 30' ' ' THR . 1.6 m-20 -47.22 -56.51 6.57 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.114 . . . . 0.0 109.283 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 107' ' ' PHE . . . . . . . . . . . . . 6.7 t80 -53.46 -44.69 69.11 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 0.0 110.982 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 28.4 mt-30 -56.7 -62.06 1.99 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 110.295 -179.953 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -50.17 -25.12 3.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.535 1.147 . . . . 0.0 109.282 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 110' ' ' VAL . . . . . 0.779 ' O ' HG23 ' A' ' 114' ' ' VAL . 23.4 t -83.6 -40.12 15.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 109.283 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 1.8 pt20 -56.74 -38.05 71.87 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 110.338 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 112' ' ' ARG . . . . . 0.493 ' C ' ' CD ' ' A' ' 112' ' ' ARG . 0.0 OUTLIER -72.34 -53.75 11.46 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.507 1.13 . . . . 0.0 110.302 179.992 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -55.27 -42.55 73.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 110.287 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 114' ' ' VAL . . . . . 0.929 HG22 ' SD ' ' A' ' 37' ' ' MET . 78.1 t -62.01 -43.16 97.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 109.313 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 38.7 m -59.84 -54.79 42.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.437 1.086 . . . . 0.0 109.98 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 4.6 mt-10 -46.56 -38.2 9.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 110.308 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 1.5 tmmt? -60.75 -56.02 26.26 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 109.324 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 3.5 mm-40 -60.81 -17.52 50.06 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 110.3 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.69 -38.37 33.66 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.496 1.122 . . . . 0.0 109.313 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -66.4 -38.07 86.66 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 1.107 . . . . 0.0 110.341 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -52.47 -62.91 1.34 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.503 1.127 . . . . 0.0 110.008 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 122' ' ' ILE . . . . . 0.629 ' O ' ' HB3' ' A' ' 123' ' ' ALA . 2.0 mt -61.49 -68.22 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 109.236 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 123' ' ' ALA . . . . . 0.629 ' HB3' ' O ' ' A' ' 122' ' ' ILE . . . 78.67 -76.97 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.099 . . . . 0.0 109.323 -179.949 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -87.69 149.53 24.19 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.556 1.16 . . . . 0.0 110.34 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 61.59 88.74 0.08 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.106 . . . . 0.0 110.016 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . 170.28 156.52 11.29 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.494 1.121 . . . . 0.0 110.967 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.96 131.56 14.48 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.454 1.765 . . . . 0.0 110.988 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -156.56 165.72 35.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.428 1.08 . . . . 0.0 110.036 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 46.7 t 43.83 91.61 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 110.003 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.009 0 O-C-N 124.5 1.125 . . . . 0.0 111.049 179.965 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' GLY . . . . . 0.409 ' N ' ' CE2' ' A' ' 12' ' ' PHE . . . . . . . . 0 CA--C 1.529 0.963 0 N-CA-C 111.014 -0.834 . . . . 0.0 111.014 . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 50.9 p -159.44 84.12 0.77 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.538 0.787 . . . . 0.0 110.008 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 50.3 m -145.14 -58.18 0.34 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 110.001 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -131.52 -158.65 9.19 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.55 1.156 . . . . 0.0 110.994 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -119.15 166.97 12.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.467 0.745 . . . . 0.0 109.983 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -160.44 170.09 21.71 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 110.006 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -169.85 115.23 0.58 Allowed Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.46 1.1 . . . . 0.0 110.999 -179.969 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -167.41 74.06 0.13 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.536 0.786 . . . . 0.0 110.284 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER 58.49 91.78 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.54 1.15 . . . . 0.0 109.283 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 45.41 66.81 0.83 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 110.275 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 11' ' ' ASP . . . . . 0.449 ' O ' ' N ' ' A' ' 14' ' ' SER . 1.6 m-20 -83.98 153.38 23.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.553 1.158 . . . . 0.0 109.278 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 12' ' ' PHE . . . . . 0.693 ' CE1' ' CD2' ' A' ' 74' ' ' LEU . 32.2 t80 -38.77 -53.25 1.68 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.101 . . . . 0.0 111.024 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -60.98 -39.93 91.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.531 1.145 . . . . 0.0 109.998 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 14' ' ' SER . . . . . 0.449 ' N ' ' O ' ' A' ' 11' ' ' ASP . 42.8 m -65.53 -39.22 91.53 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 0.0 110.002 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 15' ' ' ILE . . . . . 0.678 HD13 ' HB2' ' A' ' 73' ' ' GLU . 30.7 mt -75.97 -39.32 37.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 0.0 109.258 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 16' ' ' ILE . . . . . 0.917 HG12 HD11 ' A' ' 74' ' ' LEU . 0.8 OUTLIER -68.02 -67.09 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.441 1.088 . . . . 0.0 109.314 -179.965 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 17' ' ' GLN . . . . . 0.423 ' C ' ' O ' ' A' ' 16' ' ' ILE . 29.5 mt-30 -36.98 -49.52 0.83 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.53 1.144 . . . . 0.0 110.322 179.943 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 70.7 m -65.27 -45.03 86.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.438 1.086 . . . . 0.0 110.364 -179.958 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 19' ' ' CYS . . . . . 0.446 ' N ' ' O ' ' A' ' 16' ' ' ILE . 19.9 m -52.66 -61.89 1.99 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 108.304 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 10.5 t -45.49 -55.39 6.24 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.561 1.163 . . . . 0.0 110.028 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 21' ' ' GLY . . . . . 0.405 ' O ' ' C ' ' A' ' 22' ' ' ASN . . . -54.84 -60.85 8.05 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.5 1.125 . . . . 0.0 111.012 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 22' ' ' ASN . . . . . 0.405 ' C ' ' O ' ' A' ' 21' ' ' GLY . 92.9 m-20 -40.01 -56.45 1.84 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.477 0.751 . . . . 0.0 109.301 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 56.1 mt -43.42 -62.62 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.511 1.132 . . . . 0.0 109.361 179.961 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 25.9 mt-30 -41.8 -61.96 1.0 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.491 1.12 . . . . 0.0 110.291 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 25' ' ' ARG . . . . . 0.435 ' HB3' ' CD1' ' A' ' 63' ' ' LEU . 2.7 mpt_? -44.92 -57.07 4.03 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.449 1.093 . . . . 0.0 110.289 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.768 ' HA ' HG23 ' A' ' 60' ' ' THR . 87.2 mt -43.24 -63.98 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.549 1.156 . . . . 0.0 109.298 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 89.4 p -56.61 -42.42 78.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.465 1.103 . . . . 0.0 109.96 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 28' ' ' GLN . . . . . 0.425 ' O ' ' N ' ' A' ' 31' ' ' ALA . 2.0 mt-30 -54.92 -65.71 0.53 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 110.331 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.547 ' HB3' ' OG1' ' A' ' 60' ' ' THR . . . -49.51 -36.46 23.23 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.496 1.122 . . . . 0.0 109.295 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 30' ' ' THR . . . . . 0.761 HG23 HG21 ' A' ' 110' ' ' VAL . 1.4 m -64.94 -27.81 69.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 0.0 110.425 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.425 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -75.0 -42.01 58.36 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.465 1.103 . . . . 0.0 109.323 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 32' ' ' GLN . . . . . 0.549 ' HA ' ' NE2' ' A' ' 32' ' ' GLN . 0.7 OUTLIER -62.59 -49.44 75.23 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 110.279 179.97 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.673 HG22 ' CE ' ' A' ' 37' ' ' MET . 5.1 mt -48.87 -36.64 8.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 0.0 109.305 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 34' ' ' LYS . . . . . 0.806 ' HE2' HG22 ' A' ' 110' ' ' VAL . 16.3 mttm -76.82 -30.51 56.42 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.496 1.123 . . . . 0.0 109.272 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 35' ' ' ASN . . . . . 0.482 ' HB3' ' NE2' ' A' ' 32' ' ' GLN . 8.7 t-20 -76.38 -41.05 49.34 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.131 . . . . 0.0 109.298 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.579 ' CD1' ' CD1' ' A' ' 56' ' ' LEU . 11.3 mt -78.28 -14.07 59.58 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 109.283 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 37' ' ' MET . . . . . 0.673 ' CE ' HG22 ' A' ' 33' ' ' ILE . 3.6 ttm -64.39 -55.36 21.57 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.129 . . . . 0.0 110.982 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -39.29 -46.96 1.63 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.552 1.157 . . . . 0.0 110.032 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.614 ' NE2' HD21 ' A' ' 49' ' ' LEU . 5.1 mt-30 -39.14 -58.18 1.19 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.461 1.101 . . . . 0.0 110.299 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 0.812 HD11 HD11 ' A' ' 53' ' ' LEU . 2.0 mp -59.36 -45.59 91.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 0.0 109.268 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -48.62 -56.05 10.2 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.538 1.149 . . . . 0.0 110.984 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 42' ' ' THR . . . . . 0.753 ' O ' HG23 ' A' ' 42' ' ' THR . 7.6 t -79.46 57.27 2.35 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 0.778 . . . . 0.0 110.433 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 43' ' ' LYS . . . . . 0.487 ' C ' ' O ' ' A' ' 42' ' ' THR . 0.0 OUTLIER 32.83 83.44 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.45 1.094 . . . . 0.0 109.308 -179.988 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 1.8 mt-30 -170.7 85.46 0.1 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.139 . . . . 0.0 110.363 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 68.8 m-20 -70.14 -64.45 0.89 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.463 1.102 . . . . 0.0 109.321 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 57.82 108.61 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.477 1.11 . . . . 0.0 110.012 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 1.2 m -47.37 -53.41 13.88 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.988 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 1.9 mtmt -49.51 -53.39 23.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 109.311 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.614 HD21 ' NE2' ' A' ' 39' ' ' GLN . 0.5 OUTLIER -45.42 -72.04 0.06 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 109.297 -179.989 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 15.0 mt-30 -44.75 -46.44 10.47 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 0.0 110.331 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 11.7 mm-40 -52.29 -32.43 37.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 110.359 179.929 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 52' ' ' ASN . . . . . 0.477 ' HB3' HD13 ' A' ' 36' ' ' LEU . 2.7 t-20 -72.39 -52.84 14.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.538 1.148 . . . . 0.0 109.289 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 53' ' ' LEU . . . . . 0.812 HD11 HD11 ' A' ' 40' ' ' LEU . 47.4 mt -41.17 -58.01 1.91 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 109.298 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -59.14 -34.54 72.18 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.502 1.126 . . . . 0.0 110.287 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 55' ' ' GLN . . . . . 0.443 ' N ' ' O ' ' A' ' 52' ' ' ASN . 0.0 OUTLIER -71.88 -27.2 62.7 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.498 1.124 . . . . 0.0 110.282 180.0 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.579 ' CD1' ' CD1' ' A' ' 36' ' ' LEU . 3.4 mt -87.58 -25.78 23.43 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.45 1.094 . . . . 0.0 109.284 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 75.2 mt-30 -80.67 -49.48 11.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.491 1.119 . . . . 0.0 110.275 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 58' ' ' HIS . . . . . 0.483 ' NE2' ' NE2' ' A' ' 62' ' ' GLN . 44.6 t60 -55.64 -55.93 26.33 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.522 1.138 . . . . 0.0 109.562 -179.951 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 1.1 m -46.03 -54.39 8.53 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.469 1.105 . . . . 0.0 109.949 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 60' ' ' THR . . . . . 0.768 HG23 ' HA ' ' A' ' 26' ' ' ILE . 84.9 m -62.07 -43.49 98.72 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 110.408 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 26.5 t30 -47.6 -62.96 1.19 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 109.297 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 62' ' ' GLN . . . . . 0.483 ' NE2' ' NE2' ' A' ' 58' ' ' HIS . 2.9 mt-30 -52.9 -57.3 10.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.541 1.151 . . . . 0.0 110.311 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 63' ' ' LEU . . . . . 0.435 ' CD1' ' HB3' ' A' ' 25' ' ' ARG . 11.4 mt -39.53 -51.76 2.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 0.0 109.315 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -52.97 -54.36 36.19 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.469 1.106 . . . . 0.0 109.295 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 6.2 mttt -52.84 -39.65 62.69 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.544 1.153 . . . . 0.0 109.302 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 9.3 mt-10 -68.47 -46.95 68.38 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 110.312 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 67' ' ' THR . . . . . 0.443 HG21 ' CD1' ' A' ' 100' ' ' PHE . 2.5 m -53.42 -50.39 65.31 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.464 1.103 . . . . 0.0 110.43 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 46.2 t30 -53.2 -54.17 39.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.563 1.165 . . . . 0.0 109.266 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 69' ' ' GLU . . . . . 0.505 ' O ' ' HG2' ' A' ' 73' ' ' GLU . 6.5 mt-10 -58.77 -59.2 5.8 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.129 . . . . 0.0 110.304 -179.959 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.49 ' O ' HG21 ' A' ' 15' ' ' ILE . 37.4 mt -49.85 -40.46 42.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.507 1.13 . . . . 0.0 109.295 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 76.0 mt -70.18 -21.46 63.05 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.437 1.086 . . . . 0.0 109.329 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 72' ' ' LYS . . . . . 0.485 ' N ' ' O ' ' A' ' 69' ' ' GLU . 5.0 mtpt -81.73 -17.42 47.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.269 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 73' ' ' GLU . . . . . 0.678 ' HB2' HD13 ' A' ' 15' ' ' ILE . 1.8 mm-40 -92.08 -36.99 13.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 110.288 -179.963 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 74' ' ' LEU . . . . . 0.917 HD11 HG12 ' A' ' 16' ' ' ILE . 0.5 OUTLIER -49.16 -60.0 3.18 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.121 . . . . 0.0 109.3 -179.988 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -60.11 -37.99 93.69 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.524 1.14 . . . . 0.0 110.969 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 68.7 m -52.78 -41.96 64.57 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 0.755 . . . . 0.0 109.995 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 77' ' ' LEU . . . . . 0.616 HD11 HD12 ' A' ' 15' ' ' ILE . 80.6 mt -44.87 153.78 0.47 Allowed Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 0.0 109.343 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 -169.69 0.67 Allowed 'Trans proline' 0 C--N 1.359 1.119 0 O-C-N 124.528 1.804 . . . . 0.0 111.031 179.959 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.4 mt -126.9 146.32 57.02 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 0.0 109.354 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 165.75 30.69 Favored 'Trans proline' 0 C--N 1.359 1.127 0 O-C-N 124.501 1.79 . . . . 0.0 111.012 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -67.45 -33.27 74.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 109.311 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 2.3 m -84.01 146.84 27.75 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.504 1.128 . . . . 0.0 109.983 -179.966 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 32.5 m -83.7 -39.53 20.04 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.473 1.108 . . . . 0.0 110.363 -179.983 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 32.8 t -46.2 -30.74 2.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 110.013 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 30.1 mm-40 -86.68 -39.11 16.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.125 . . . . 0.0 110.372 179.961 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 60.2 mt-30 -51.79 -42.68 62.63 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 110.291 179.965 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -68.58 -62.96 1.16 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 110.296 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 75.8 mm-40 -44.2 -30.51 0.8 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.469 1.106 . . . . 0.0 110.334 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 8.7 mt-30 -70.11 -67.38 0.5 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 110.289 179.944 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 5.1 ptm180 -56.64 -36.0 69.0 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 0.0 110.306 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 28.8 mt -54.34 -49.87 68.74 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 109.347 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 92' ' ' GLN . . . . . 0.66 ' C ' HD12 ' A' ' 96' ' ' LEU . 19.8 mm100 -60.72 -50.26 74.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 110.323 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.55 -55.18 31.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.549 1.156 . . . . 0.0 109.291 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 6.1 mm-40 -47.22 -52.16 16.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 110.304 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -62.77 -45.82 90.91 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.119 . . . . 0.0 110.321 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 96' ' ' LEU . . . . . 0.66 HD12 ' C ' ' A' ' 92' ' ' GLN . 1.9 mt -57.75 -35.0 70.12 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.485 1.116 . . . . 0.0 109.357 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -70.52 -41.07 73.07 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.55 1.156 . . . . 0.0 111.006 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -70.48 -54.82 10.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.559 1.162 . . . . 0.0 109.273 -179.961 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -48.68 -52.63 22.35 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 109.259 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 100' ' ' PHE . . . . . 0.443 ' CD1' HG21 ' A' ' 67' ' ' THR . 25.2 t80 -51.03 -41.04 59.57 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 111.037 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -59.55 -55.18 37.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 109.986 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -49.8 -35.96 24.6 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.436 1.085 . . . . 0.0 109.308 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -77.8 -33.42 52.52 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.51 1.131 . . . . 0.0 109.316 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 9.1 tp -67.94 -61.45 1.86 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 109.32 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 21.0 t-20 -44.12 -40.74 5.16 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 109.296 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 106' ' ' ASN . . . . . 0.755 ' HB3' HG21 ' A' ' 30' ' ' THR . 1.1 t-20 -54.06 -55.75 24.53 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.514 1.134 . . . . 0.0 109.283 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 107' ' ' PHE . . . . . 0.4 ' O ' ' N ' ' A' ' 111' ' ' GLN . 6.5 t80 -53.9 -44.69 70.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.45 1.094 . . . . 0.0 110.957 -179.955 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 108' ' ' GLN . . . . . 0.406 ' O ' ' N ' ' A' ' 111' ' ' GLN . 25.7 mt-30 -56.63 -64.54 0.84 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.149 . . . . 0.0 110.32 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -48.47 -24.78 1.39 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.566 1.166 . . . . 0.0 109.314 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 110' ' ' VAL . . . . . 0.806 HG22 ' HE2' ' A' ' 34' ' ' LYS . 27.1 t -84.35 -39.79 14.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.467 1.104 . . . . 0.0 109.275 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 111' ' ' GLN . . . . . 0.406 ' N ' ' O ' ' A' ' 108' ' ' GLN . 2.5 pt20 -58.62 -37.95 76.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.141 . . . . 0.0 110.323 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 112' ' ' ARG . . . . . 0.417 ' HD3' ' N ' ' A' ' 113' ' ' ARG . 0.0 OUTLIER -67.49 -58.89 3.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 110.292 -179.985 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 113' ' ' ARG . . . . . 0.417 ' N ' ' HD3' ' A' ' 112' ' ' ARG . 6.2 mtt180 -46.33 -39.43 10.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.103 . . . . 0.0 110.335 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 114' ' ' VAL . . . . . 0.48 HG23 ' O ' ' A' ' 110' ' ' VAL . 39.7 t -61.83 -54.07 39.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.572 1.17 . . . . 0.0 109.309 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 37.1 m -51.57 -37.44 49.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.125 . . . . 0.0 110.06 179.934 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -77.13 -36.35 55.51 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.474 1.109 . . . . 0.0 110.318 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -65.93 -40.49 91.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.457 1.098 . . . . 0.0 109.301 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 5.2 mm-40 -76.78 -15.86 59.63 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 0.0 110.282 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -77.23 -52.03 9.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.277 -179.953 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 20.5 mt-10 -53.11 -45.93 68.51 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.469 1.106 . . . . 0.0 110.325 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 1.4 m -49.5 -66.25 0.43 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.146 . . . . 0.0 110.017 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 122' ' ' ILE . . . . . . . . . . . . . 2.1 mt -59.5 -67.2 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.484 1.115 . . . . 0.0 109.282 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . 64.62 151.1 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.488 1.117 . . . . 0.0 109.337 -179.95 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -57.85 -58.12 9.78 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.097 . . . . 0.0 110.244 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -40.73 117.1 0.79 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 109.973 -179.961 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . -64.81 158.89 43.76 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.455 1.097 . . . . 0.0 110.996 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 161.99 37.78 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.529 1.805 . . . . 0.0 111.015 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 88.4 p -119.71 108.02 13.92 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.514 1.134 . . . . 0.0 110.004 -179.96 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 23.2 t 64.78 101.78 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.527 1.142 . . . . 0.0 109.995 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.007 0 O-C-N 124.472 1.107 . . . . 0.0 110.988 -179.995 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.029 0 N-CA-C 110.976 -0.85 . . . . 0.0 110.976 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 4.0 m -121.38 93.99 4.19 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 0.766 . . . . 0.0 110.024 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -170.91 142.96 1.96 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 110.007 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 167.46 142.59 3.5 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.478 1.112 . . . . 0.0 111.025 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 20.2 t -106.76 92.67 4.2 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 0.745 . . . . 0.0 110.02 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 2.0 m 64.23 115.35 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.112 . . . . 0.0 109.997 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 136.37 -165.52 24.95 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.537 1.148 . . . . 0.0 111.035 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 8.0 pt20 -168.18 63.88 0.07 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.491 0.76 . . . . 0.0 110.305 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.434 ' O ' ' N ' ' A' ' 11' ' ' ASP . 4.5 mm? -71.03 162.05 30.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.545 1.153 . . . . 0.0 109.275 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.445 ' O ' HD11 ' A' ' 15' ' ' ILE . 2.1 mtp85 -62.0 80.17 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.515 1.134 . . . . 0.0 110.34 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 11' ' ' ASP . . . . . 0.434 ' N ' ' O ' ' A' ' 9' ' ' LEU . 4.0 m-20 -74.85 155.77 37.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.304 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 12' ' ' PHE . . . . . 0.616 ' CE2' ' CD2' ' A' ' 74' ' ' LEU . 32.9 t80 -48.56 -49.6 35.75 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.124 . . . . 0.0 110.998 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -68.28 -25.66 65.27 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 110.007 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 66.2 m -79.64 -31.4 41.54 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.526 1.142 . . . . 0.0 110.016 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 15' ' ' ILE . . . . . 0.794 HD12 HD11 ' A' ' 77' ' ' LEU . 69.9 mt -83.61 -45.89 18.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.486 1.116 . . . . 0.0 109.302 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 16' ' ' ILE . . . . . 0.926 HD13 HD11 ' A' ' 96' ' ' LEU . 0.4 OUTLIER -51.97 -64.89 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.546 1.154 . . . . 0.0 109.286 -179.997 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 18.1 mt-30 -40.53 -43.91 1.96 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.54 1.15 . . . . 0.0 110.354 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 46.3 m -65.54 -44.09 87.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 110.39 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 19' ' ' CYS . . . . . 0.425 ' N ' ' O ' ' A' ' 16' ' ' ILE . 26.0 m -60.77 -54.03 50.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 0.0 108.343 179.949 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 18.8 t -43.81 -51.28 7.46 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.109 . . . . 0.0 109.96 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -57.47 -58.47 14.41 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.554 1.159 . . . . 0.0 110.996 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 61.4 m-20 -41.58 -58.96 1.76 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 0.763 . . . . 0.0 109.289 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 39.6 mt -44.12 -58.85 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.127 . . . . 0.0 109.257 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 4.5 mm-40 -43.94 -60.01 2.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 110.314 -179.948 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 25' ' ' ARG . . . . . 0.573 ' HB3' HD13 ' A' ' 63' ' ' LEU . 2.0 mpt_? -48.21 -53.25 17.63 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.549 1.155 . . . . 0.0 110.267 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.856 ' HA ' HG23 ' A' ' 60' ' ' THR . 91.7 mt -45.68 -53.96 1.88 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.545 1.153 . . . . 0.0 109.316 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -64.47 -35.86 82.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 109.979 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 28' ' ' GLN . . . . . 0.415 ' O ' ' N ' ' A' ' 31' ' ' ALA . 8.3 mt-30 -60.48 -64.93 0.78 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 110.31 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.545 ' HB3' ' OG1' ' A' ' 60' ' ' THR . . . -46.54 -41.78 14.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 0.0 109.364 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 30' ' ' THR . . . . . 0.782 HG23 HG21 ' A' ' 110' ' ' VAL . 1.5 m -57.92 -34.08 69.47 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.474 1.109 . . . . 0.0 110.451 179.931 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.415 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -72.01 -39.51 69.15 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 109.316 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 32' ' ' GLN . . . . . 0.656 ' HB3' HD13 ' A' ' 56' ' ' LEU . 0.5 OUTLIER -58.61 -46.19 87.57 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 110.313 -179.995 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.714 HG22 ' CE ' ' A' ' 37' ' ' MET . 3.5 mt -59.33 -42.79 88.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.474 1.109 . . . . 0.0 109.308 179.958 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 34' ' ' LYS . . . . . 0.563 ' CE ' HG22 ' A' ' 30' ' ' THR . 22.3 mtmt -66.52 -40.0 88.92 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.44 1.087 . . . . 0.0 109.305 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 2.1 m-20 -68.24 -48.12 65.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.577 ' O ' HD12 ' A' ' 40' ' ' LEU . 16.2 mt -64.78 -14.68 59.89 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.11 . . . . 0.0 109.267 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 37' ' ' MET . . . . . 0.714 ' CE ' HG22 ' A' ' 33' ' ' ILE . 2.3 ttm -75.96 -50.47 14.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.478 1.111 . . . . 0.0 110.977 180.0 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -53.66 -41.26 66.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 0.0 110.017 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.499 ' OE1' HD13 ' A' ' 49' ' ' LEU . 4.1 pt20 -73.59 -45.92 50.31 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.519 1.137 . . . . 0.0 110.304 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 1.05 ' CD1' HD11 ' A' ' 53' ' ' LEU . 8.9 mt -49.13 -39.98 30.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 0.0 109.284 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -40.53 -66.45 0.84 Allowed Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.523 1.139 . . . . 0.0 110.995 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 9.6 p -60.93 161.96 7.57 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.442 0.731 . . . . 0.0 110.414 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -102.01 133.33 47.0 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 0.0 109.281 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 2.0 pt20 173.49 43.83 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.52 1.137 . . . . 0.0 110.291 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER 58.52 107.87 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.114 . . . . 0.0 109.276 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 46' ' ' SER . . . . . 0.698 ' HB3' HD12 ' A' ' 49' ' ' LEU . 0.3 OUTLIER -127.61 64.9 1.35 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 0.0 109.978 179.987 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -88.9 -44.77 10.22 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.503 1.127 . . . . 0.0 110.027 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 5.0 tptm -69.91 -22.56 63.2 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.46 1.1 . . . . 0.0 109.307 179.949 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.698 HD12 ' HB3' ' A' ' 46' ' ' SER . 0.3 OUTLIER -79.19 -63.58 1.38 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.464 1.103 . . . . 0.0 109.271 -179.942 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -44.31 -42.67 6.9 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.512 1.132 . . . . 0.0 110.301 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 2.0 pt-20 -71.45 -30.77 66.42 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.5 1.125 . . . . 0.0 110.316 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 52' ' ' ASN . . . . . 0.47 ' N ' ' O ' ' A' ' 49' ' ' LEU . 1.2 m-20 -68.74 -40.34 79.9 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.502 1.126 . . . . 0.0 109.315 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 53' ' ' LEU . . . . . 1.05 HD11 ' CD1' ' A' ' 40' ' ' LEU . 39.9 mt -54.65 -59.69 4.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 16.4 mt-30 -58.31 -21.46 49.26 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.517 1.136 . . . . 0.0 110.314 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -85.35 -26.88 26.23 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 110.3 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.656 HD13 ' HB3' ' A' ' 32' ' ' GLN . 5.1 mt -84.19 -27.39 28.08 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.493 1.12 . . . . 0.0 109.286 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 37.0 mt-30 -76.56 -52.86 8.93 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.48 1.113 . . . . 0.0 110.286 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 58' ' ' HIS . . . . . 0.436 ' CD2' HE21 ' A' ' 62' ' ' GLN . 3.5 t-160 -51.63 -57.96 7.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.133 . . . . 0.0 109.615 179.965 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -43.14 -60.29 1.72 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 109.969 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 60' ' ' THR . . . . . 0.856 HG23 ' HA ' ' A' ' 26' ' ' ILE . 95.5 m -58.05 -41.95 84.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 110.397 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -43.73 -53.29 5.96 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 109.302 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 62' ' ' GLN . . . . . 0.453 ' HA ' ' CE ' ' A' ' 65' ' ' LYS . 2.5 mt-30 -66.55 -57.84 6.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.496 1.123 . . . . 0.0 110.307 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 63' ' ' LEU . . . . . 0.573 HD13 ' HB3' ' A' ' 25' ' ' ARG . 7.4 mt -39.55 -37.82 0.53 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 109.312 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -66.56 -65.99 0.61 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 0.0 109.27 -179.959 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 65' ' ' LYS . . . . . 0.453 ' CE ' ' HA ' ' A' ' 62' ' ' GLN . 6.4 ptpt -47.95 -44.3 30.08 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.539 1.149 . . . . 0.0 109.282 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -53.21 -44.04 67.7 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 0.0 110.274 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 12.6 m -60.24 -44.38 95.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 110.421 179.939 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 25.3 t-20 -54.09 -41.19 67.96 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.534 1.146 . . . . 0.0 109.279 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -65.19 -40.97 94.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.109 . . . . 0.0 110.324 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.426 HD22 HG23 ' A' ' 15' ' ' ILE . 91.2 mt -71.32 -44.15 65.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 0.0 109.303 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 71' ' ' LEU . . . . . 0.858 HD13 ' SD ' ' A' ' 97' ' ' MET . 87.8 mt -60.46 -20.52 60.2 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.539 1.149 . . . . 0.0 109.32 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 72' ' ' LYS . . . . . 0.415 ' HG2' ' N ' ' A' ' 73' ' ' GLU . 0.0 OUTLIER -89.63 -36.68 15.14 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 109.277 -179.98 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 73' ' ' GLU . . . . . 0.439 ' HG3' HD13 ' A' ' 15' ' ' ILE . 5.8 pt-20 -76.92 -27.96 55.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 110.311 -179.959 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 74' ' ' LEU . . . . . 0.616 ' CD2' ' CE2' ' A' ' 12' ' ' PHE . 0.3 OUTLIER -59.06 -68.96 0.22 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.125 . . . . 0.0 109.293 179.969 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -55.05 -26.04 40.73 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.475 1.11 . . . . 0.0 110.987 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -60.39 -39.91 89.01 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.477 0.751 . . . . 0.0 109.996 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 77' ' ' LEU . . . . . 0.794 HD11 HD12 ' A' ' 15' ' ' ILE . 49.9 mt -47.61 157.38 0.58 Allowed Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.476 1.11 . . . . 0.0 109.309 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 179.11 6.39 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.476 1.777 . . . . 0.0 111.018 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -113.93 148.27 39.56 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.518 1.136 . . . . 0.0 109.312 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 166.84 28.36 Favored 'Trans proline' 0 C--N 1.361 1.202 0 O-C-N 124.462 1.769 . . . . 0.0 110.985 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -68.68 -33.03 73.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 109.284 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -79.77 132.34 36.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 110.027 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 51.6 m -74.64 -23.87 58.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 110.382 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 27.3 p -66.03 -34.6 78.45 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 110.006 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 26.3 mm-40 -83.06 -16.55 46.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 110.256 -179.934 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 69.0 mt-30 -70.37 -51.77 27.38 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.484 1.115 . . . . 0.0 110.29 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 87' ' ' ARG . . . . . 0.436 ' CG ' ' N ' ' A' ' 88' ' ' GLN . 0.0 OUTLIER -61.67 -50.72 71.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 0.0 110.283 -179.998 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 88' ' ' GLN . . . . . 0.436 ' N ' ' CG ' ' A' ' 87' ' ' ARG . 16.0 mt-30 -50.78 -39.14 51.82 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.484 1.115 . . . . 0.0 110.307 -179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 3.2 mt-30 -60.8 -65.24 0.72 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 0.0 110.338 179.944 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 13.8 ptm180 -56.96 -33.51 67.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 110.322 179.962 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 91' ' ' LEU . . . . . 0.416 ' HA ' HD23 ' A' ' 91' ' ' LEU . 24.5 mt -62.11 -63.53 1.22 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 0.0 109.304 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 21.2 mm100 -44.48 -42.15 6.88 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.114 . . . . 0.0 110.343 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 93' ' ' LYS . . . . . 0.494 ' HA ' HD12 ' A' ' 96' ' ' LEU . 2.7 ttpt -68.57 -51.97 36.84 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.542 1.151 . . . . 0.0 109.283 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 4.5 mm-40 -41.81 -45.65 3.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.532 1.145 . . . . 0.0 110.324 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 4.8 mmp_? -69.33 -46.81 66.17 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.459 1.099 . . . . 0.0 110.291 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 96' ' ' LEU . . . . . 0.926 HD11 HD13 ' A' ' 16' ' ' ILE . 19.5 mt -49.4 -47.65 47.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 109.331 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 97' ' ' MET . . . . . 0.858 ' SD ' HD13 ' A' ' 71' ' ' LEU . 33.5 mmm -59.76 -55.73 30.68 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.449 1.093 . . . . 0.0 111.0 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -58.93 -33.51 70.66 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.478 1.112 . . . . 0.0 109.33 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 16.8 m-20 -70.02 -57.79 4.59 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 109.311 179.95 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 27.9 t80 -52.05 -31.47 30.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.145 . . . . 0.0 111.016 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -67.86 -57.15 6.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 110.005 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -47.45 -44.22 24.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.482 1.114 . . . . 0.0 109.331 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -69.8 -36.04 75.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.564 1.165 . . . . 0.0 109.313 179.962 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 11.7 tp -62.49 -63.11 1.33 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 109.295 -179.962 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 40.6 t30 -42.66 -40.65 2.83 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 109.268 -179.96 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 106' ' ' ASN . . . . . 0.486 ' HB3' HG21 ' A' ' 30' ' ' THR . 0.9 OUTLIER -55.03 -57.62 10.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 109.318 -179.965 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 107' ' ' PHE . . . . . . . . . . . . . 6.5 t80 -51.94 -40.89 61.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.515 1.134 . . . . 0.0 110.995 179.96 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 108' ' ' GLN . . . . . 0.453 ' O ' ' N ' ' A' ' 111' ' ' GLN . 21.8 mt-30 -59.1 -66.33 0.52 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.544 1.153 . . . . 0.0 110.296 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -45.58 -27.19 0.71 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 0.0 109.325 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 110' ' ' VAL . . . . . 0.782 HG21 HG23 ' A' ' 30' ' ' THR . 16.8 t -81.11 -42.13 19.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.474 1.109 . . . . 0.0 109.318 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 111' ' ' GLN . . . . . 0.453 ' N ' ' O ' ' A' ' 108' ' ' GLN . 2.7 pt20 -56.55 -38.5 71.99 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.431 1.082 . . . . 0.0 110.317 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 1.1 tmm_? -66.05 -61.19 2.17 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 110.335 179.946 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -45.27 -39.2 6.26 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.459 1.1 . . . . 0.0 110.327 179.965 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 114' ' ' VAL . . . . . 0.705 HG23 ' O ' ' A' ' 110' ' ' VAL . 71.1 t -62.69 -47.09 94.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.428 1.08 . . . . 0.0 109.322 179.945 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 12.6 m -55.22 -53.18 59.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 110.037 179.968 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 14.0 mt-10 -47.75 -44.5 28.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 110.253 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.83 -42.69 89.82 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 0.0 109.267 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 18.7 mm-40 -74.36 -14.97 60.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 110.344 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 11.3 mttt -90.37 -29.55 17.97 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.112 . . . . 0.0 109.267 -179.953 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 6.4 mt-10 -76.39 -24.51 54.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 0.0 110.298 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 22.7 t -72.87 -61.42 1.82 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.484 1.115 . . . . 0.0 110.05 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 122' ' ' ILE . . . . . . . . . . . . . 2.2 mt -62.16 -58.31 8.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 109.35 179.955 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . 62.17 169.24 0.12 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 109.304 179.968 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 67.95 133.1 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.466 1.104 . . . . 0.0 110.266 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 3.9 t 62.18 89.74 0.08 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 110.012 179.961 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . 158.79 122.65 0.68 Allowed Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.481 1.113 . . . . 0.0 110.945 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.06 171.53 18.14 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.511 1.795 . . . . 0.0 110.998 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 128' ' ' SER . . . . . 0.445 ' O ' ' N ' ' A' ' 130' ' ' GLY . 6.6 t 63.72 149.69 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 109.997 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -62.41 80.03 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.458 1.099 . . . . 0.0 109.971 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 130' ' ' GLY . . . . . 0.445 ' N ' ' O ' ' A' ' 128' ' ' SER . . . . . . . . 0 CA--C 1.53 0.972 0 O-C-N 124.496 1.123 . . . . 0.0 110.986 179.947 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.975 0 N-CA-C 110.995 -0.842 . . . . 0.0 110.995 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 54.1 p -104.07 155.73 18.45 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.446 0.733 . . . . 0.0 109.985 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 99.2 p -173.99 167.68 4.24 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.558 1.161 . . . . 0.0 109.936 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 160.21 119.08 0.52 Allowed Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.517 1.136 . . . . 0.0 111.011 179.946 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' SER . . . . . 0.468 ' CB ' ' HB2' ' A' ' 13' ' ' SER . 3.5 m -169.07 -177.32 2.88 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.544 0.791 . . . . 0.0 110.011 -179.965 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -149.06 170.88 17.38 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.462 1.101 . . . . 0.0 109.996 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -76.29 123.62 6.92 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.5 1.125 . . . . 0.0 110.975 -179.967 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -171.23 170.84 5.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.548 0.793 . . . . 0.0 110.304 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 2.1 mp -59.2 114.32 2.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 1.119 . . . . 0.0 109.33 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.408 ' O ' HD11 ' A' ' 15' ' ' ILE . 2.4 mtt-85 41.05 70.51 0.26 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.431 1.082 . . . . 0.0 110.288 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 11' ' ' ASP . . . . . 0.437 ' O ' ' N ' ' A' ' 14' ' ' SER . 11.0 t70 -78.25 155.82 30.05 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.518 1.137 . . . . 0.0 109.28 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 12' ' ' PHE . . . . . 0.43 ' CE1' HD11 ' A' ' 16' ' ' ILE . 23.9 t80 -42.05 -47.67 4.52 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.459 1.099 . . . . 0.0 110.999 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 13' ' ' SER . . . . . 0.468 ' HB2' ' CB ' ' A' ' 5' ' ' SER . 0.1 OUTLIER -67.57 -35.54 79.21 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.123 . . . . 0.0 109.967 -179.956 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 14' ' ' SER . . . . . 0.437 ' N ' ' O ' ' A' ' 11' ' ' ASP . 50.8 m -69.52 -35.21 75.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 109.98 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 15' ' ' ILE . . . . . 0.727 HD12 HD11 ' A' ' 77' ' ' LEU . 41.0 mt -76.66 -47.67 28.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.518 1.136 . . . . 0.0 109.282 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 16' ' ' ILE . . . . . 0.644 HD13 HD11 ' A' ' 96' ' ' LEU . 0.5 OUTLIER -52.99 -66.91 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.494 1.121 . . . . 0.0 109.334 179.997 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 17' ' ' GLN . . . . . 0.41 ' C ' ' O ' ' A' ' 16' ' ' ILE . 17.6 mt-30 -37.94 -53.99 1.31 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.476 1.11 . . . . 0.0 110.259 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 90.7 m -56.99 -50.01 74.0 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 110.429 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 25.1 m -50.92 -53.22 34.65 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.448 1.092 . . . . 0.0 108.268 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 29.5 t -43.04 -66.36 0.38 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.118 . . . . 0.0 110.005 -179.959 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -42.45 -63.22 1.93 Allowed Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.485 1.115 . . . . 0.0 111.002 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 59.6 m-20 -41.18 -59.49 1.5 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 0.761 . . . . 0.0 109.291 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 23' ' ' ILE . . . . . 0.64 ' HA ' HD12 ' A' ' 26' ' ' ILE . 41.6 mt -44.08 -62.54 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 109.338 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 57.5 mm-40 -42.29 -62.03 1.05 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 110.332 179.954 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 25' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -44.72 -57.36 3.74 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.508 1.13 . . . . 0.0 110.305 179.952 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.815 ' HA ' HG23 ' A' ' 60' ' ' THR . 18.3 mt -43.25 -56.25 0.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.096 . . . . 0.0 109.309 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -63.21 -35.42 80.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.129 . . . . 0.0 109.98 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 28' ' ' GLN . . . . . 0.443 ' O ' ' N ' ' A' ' 31' ' ' ALA . 2.3 mt-30 -63.15 -67.87 0.39 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 0.0 110.285 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.425 ' HB3' ' OG1' ' A' ' 60' ' ' THR . . . -49.13 -39.12 27.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 0.0 109.303 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 1.7 m -64.25 -27.67 69.21 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.492 1.12 . . . . 0.0 110.435 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.443 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -74.86 -37.53 62.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.139 . . . . 0.0 109.336 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 32' ' ' GLN . . . . . 0.538 HE21 HD11 ' A' ' 36' ' ' LEU . 0.9 OUTLIER -68.24 -40.7 81.9 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.479 1.112 . . . . 0.0 110.3 -179.993 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.489 HG22 ' CE ' ' A' ' 37' ' ' MET . 12.5 mt -58.28 -37.48 63.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.248 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 34' ' ' LYS . . . . . 0.682 ' HD2' HG21 ' A' ' 110' ' ' VAL . 9.8 mtpt -79.06 -23.52 44.15 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 109.355 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 40.2 t-20 -82.88 -38.77 22.46 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.496 1.122 . . . . 0.0 109.308 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.573 HD13 ' HB3' ' A' ' 52' ' ' ASN . 15.8 mt -80.17 -14.15 58.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 0.0 109.315 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 37' ' ' MET . . . . . 0.489 ' CE ' HG22 ' A' ' 33' ' ' ILE . 4.4 ttm -65.5 -54.47 27.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.127 . . . . 0.0 111.013 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 13.8 t -58.86 -44.8 91.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 0.0 109.998 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.418 ' OE1' HD23 ' A' ' 36' ' ' LEU . 25.4 mt-30 -43.82 -67.92 0.24 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.51 1.131 . . . . 0.0 110.338 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 0.774 ' CD2' HD11 ' A' ' 53' ' ' LEU . 2.2 pp -62.13 -23.45 66.56 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.538 1.149 . . . . 0.0 109.286 179.96 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -87.15 43.51 3.22 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.501 1.126 . . . . 0.0 111.036 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 13.7 m -143.25 -50.21 0.33 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.475 0.75 . . . . 0.0 110.422 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -112.6 -168.41 1.32 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 109.243 -179.959 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -133.06 70.35 1.47 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.539 1.149 . . . . 0.0 110.337 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER 165.34 92.23 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.471 1.107 . . . . 0.0 109.245 180.0 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -170.78 92.74 0.18 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.124 . . . . 0.0 109.994 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 10.8 t -86.44 -31.98 21.1 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.533 1.146 . . . . 0.0 109.965 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.69 -38.49 55.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.432 1.083 . . . . 0.0 109.275 -179.962 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.814 ' N ' HD23 ' A' ' 49' ' ' LEU . 0.1 OUTLIER -73.77 -62.74 1.39 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.528 1.142 . . . . 0.0 109.264 -179.982 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 4.1 mt-30 -38.74 -41.5 0.72 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.482 1.114 . . . . 0.0 110.283 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 14.4 mm-40 -73.19 -43.08 61.96 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 110.294 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 52' ' ' ASN . . . . . 0.573 ' HB3' HD13 ' A' ' 36' ' ' LEU . 2.4 t-20 -55.58 -51.98 65.29 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.437 1.085 . . . . 0.0 109.284 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 53' ' ' LEU . . . . . 0.774 HD11 ' CD2' ' A' ' 40' ' ' LEU . 33.4 mt -43.74 -70.13 0.11 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.465 1.103 . . . . 0.0 109.304 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 2.6 mm-40 -40.86 -65.65 0.4 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.446 1.091 . . . . 0.0 110.262 -179.967 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -40.94 -51.35 3.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.529 1.143 . . . . 0.0 110.34 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 2.2 mt -55.09 -57.35 12.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.13 . . . . 0.0 109.27 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 57' ' ' GLN . . . . . 0.527 ' OE1' HG11 ' A' ' 114' ' ' VAL . 40.4 mt-30 -48.06 -65.74 0.52 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 110.301 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 8.6 t-80 -45.01 -54.33 6.72 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.462 1.101 . . . . 0.0 109.591 -179.959 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 36.3 t -46.13 -49.78 16.29 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.465 1.103 . . . . 0.0 110.004 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 60' ' ' THR . . . . . 0.815 HG23 ' HA ' ' A' ' 26' ' ' ILE . 99.1 m -70.23 -35.12 73.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.541 1.151 . . . . 0.0 110.367 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 3.8 t30 -51.49 -56.7 11.89 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.56 1.162 . . . . 0.0 109.326 -179.967 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 62' ' ' GLN . . . . . 0.417 ' O ' ' C ' ' A' ' 63' ' ' LEU . 1.6 mm-40 -55.22 -62.47 1.65 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.465 1.103 . . . . 0.0 110.303 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 63' ' ' LEU . . . . . 0.417 ' C ' ' O ' ' A' ' 62' ' ' GLN . 9.0 mt -38.53 -61.11 0.74 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.491 1.119 . . . . 0.0 109.275 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -42.78 -57.57 2.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 109.316 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -42.0 -55.0 3.32 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.466 1.104 . . . . 0.0 109.307 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -59.5 -46.21 89.48 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 110.294 179.96 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 1.3 m -50.7 -57.29 8.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.122 . . . . 0.0 110.426 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 14.5 t-20 -54.27 -42.18 69.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.305 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -60.92 -44.52 97.07 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.479 1.112 . . . . 0.0 110.258 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.469 HD22 HG23 ' A' ' 15' ' ' ILE . 66.7 mt -65.83 -50.25 65.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 109.307 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 71' ' ' LEU . . . . . 0.514 HD13 ' HE2' ' A' ' 97' ' ' MET . 97.0 mt -52.17 -22.05 3.92 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.51 1.131 . . . . 0.0 109.297 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 9.8 mtpp -87.48 -40.13 14.59 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 0.0 109.277 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 73' ' ' GLU . . . . . 0.462 ' HG3' HD13 ' A' ' 15' ' ' ILE . 5.7 pt-20 -73.14 -23.71 60.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 0.0 110.304 180.0 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 74' ' ' LEU . . . . . 0.76 HD13 ' HB2' ' A' ' 93' ' ' LYS . 0.6 OUTLIER -59.76 -69.3 0.22 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.519 1.137 . . . . 0.0 109.322 -179.99 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -55.33 -28.54 50.57 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.467 1.105 . . . . 0.0 110.983 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 1.4 t -54.9 -41.75 71.32 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 0.778 . . . . 0.0 109.996 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 77' ' ' LEU . . . . . 0.727 HD11 HD12 ' A' ' 15' ' ' ILE . 61.2 mt -43.02 157.42 0.24 Allowed Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.508 1.13 . . . . 0.0 109.342 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 173.96 13.61 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.483 1.78 . . . . 0.0 111.024 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.1 mt -116.29 146.88 38.3 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.542 1.152 . . . . 0.0 109.276 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 143.51 29.04 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.507 1.793 . . . . 0.0 110.992 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 2.3 mp -49.14 -26.65 2.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 109.328 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -91.95 147.1 23.22 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.526 1.141 . . . . 0.0 110.036 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 83' ' ' THR . . . . . 0.434 ' O ' ' N ' ' A' ' 86' ' ' GLN . 68.9 m -82.22 -42.75 18.54 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.476 1.11 . . . . 0.0 110.393 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -41.05 -41.45 1.71 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.996 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 31.6 mm-40 -77.73 -38.38 47.22 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 110.339 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 86' ' ' GLN . . . . . 0.434 ' N ' ' O ' ' A' ' 83' ' ' THR . 58.0 mt-30 -49.17 -44.25 42.7 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.472 1.107 . . . . 0.0 110.241 -179.957 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 13.0 mmm-85 -69.48 -64.35 0.89 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 110.3 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 4.0 mt-30 -42.05 -29.89 0.25 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 110.345 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 13.3 mt-30 -76.45 -69.78 0.49 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.49 1.119 . . . . 0.0 110.305 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 90' ' ' ARG . . . . . 0.5 ' O ' ' CG ' ' A' ' 94' ' ' GLU . 3.4 ptt180 -51.9 -35.48 45.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.132 . . . . 0.0 110.269 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 89.5 mt -59.78 -32.5 70.67 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 1.115 . . . . 0.0 109.303 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -76.38 -59.54 2.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 110.291 -180.0 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 93' ' ' LYS . . . . . 0.76 ' HB2' HD13 ' A' ' 74' ' ' LEU . 1.0 OUTLIER -57.39 -38.71 74.7 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 0.0 109.317 -179.998 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 94' ' ' GLU . . . . . 0.5 ' CG ' ' O ' ' A' ' 90' ' ' ARG . 3.9 mm-40 -52.96 -51.11 62.58 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.527 1.142 . . . . 0.0 110.311 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -61.9 -37.84 86.14 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.445 1.09 . . . . 0.0 110.331 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 96' ' ' LEU . . . . . 0.644 HD11 HD13 ' A' ' 16' ' ' ILE . 30.4 mt -56.21 -46.94 79.27 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.462 1.101 . . . . 0.0 109.254 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 97' ' ' MET . . . . . 0.514 ' HE2' HD13 ' A' ' 71' ' ' LEU . 0.0 OUTLIER -57.49 -53.34 59.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.102 . . . . 0.0 111.018 179.992 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -62.07 -61.12 2.7 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 0.0 109.29 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 23.3 m-20 -39.66 -53.46 2.16 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.522 1.138 . . . . 0.0 109.293 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 10.5 t80 -54.34 -58.1 8.69 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 0.0 111.001 179.961 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 101' ' ' SER . . . . . 0.543 ' O ' ' N ' ' A' ' 105' ' ' ASN . 0.0 OUTLIER -41.44 -69.75 0.13 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.487 1.117 . . . . 0.0 110.002 -179.999 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 102' ' ' ALA . . . . . 0.459 ' C ' ' O ' ' A' ' 101' ' ' SER . . . -35.89 -42.34 0.27 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.54 1.15 . . . . 0.0 109.259 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -75.07 -50.67 15.66 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.483 1.114 . . . . 0.0 109.284 -179.959 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 104' ' ' LEU . . . . . 0.703 HD13 ' N ' ' A' ' 105' ' ' ASN . 0.2 OUTLIER -57.59 -56.49 21.24 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 0.0 109.266 -179.973 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 105' ' ' ASN . . . . . 0.703 ' N ' HD13 ' A' ' 104' ' ' LEU . 24.7 t-20 -43.8 -46.6 7.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 0.0 109.271 -179.951 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 2.6 m-20 -54.35 -49.2 70.34 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.465 1.103 . . . . 0.0 109.318 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 107' ' ' PHE . . . . . 0.5 ' CZ ' ' HB ' ' A' ' 60' ' ' THR . 7.2 t80 -59.55 -37.48 78.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.135 . . . . 0.0 110.987 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 3.7 mt-30 -61.74 -54.6 40.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.447 1.092 . . . . 0.0 110.285 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -57.99 -23.92 55.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 109.303 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 110' ' ' VAL . . . . . 0.778 ' O ' HG23 ' A' ' 114' ' ' VAL . 9.8 t -86.16 -29.67 6.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 109.307 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 1.5 pt20 -73.21 -34.47 65.95 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 110.275 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -80.95 -20.84 41.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 110.297 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -88.97 -29.67 19.36 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.472 1.108 . . . . 0.0 110.26 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 114' ' ' VAL . . . . . 0.778 HG23 ' O ' ' A' ' 110' ' ' VAL . 31.1 t -70.21 -53.55 22.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.452 1.095 . . . . 0.0 109.281 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 44.3 m -55.54 -30.95 61.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 110.021 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 -79.59 -35.31 39.85 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 0.0 110.279 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -64.46 -43.02 95.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.559 1.162 . . . . 0.0 109.343 179.95 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 118' ' ' GLU . . . . . 0.446 ' O ' HD12 ' A' ' 122' ' ' ILE . 5.8 mm-40 -71.1 -22.5 62.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 110.311 179.96 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 11.8 tttt -66.0 -64.7 0.8 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.123 . . . . 0.0 109.317 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 16.7 mt-10 -44.9 -47.71 11.21 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 0.0 110.314 179.943 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 3.3 t -42.9 -61.11 1.36 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.536 1.148 . . . . 0.0 109.952 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 122' ' ' ILE . . . . . 0.446 HD12 ' O ' ' A' ' 118' ' ' GLU . 2.3 mp -75.12 -66.73 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 0.0 109.312 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -45.52 168.27 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 0.0 109.308 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 7.9 mtm-85 -38.67 136.83 0.68 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.542 1.151 . . . . 0.0 110.281 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 17.1 t -177.86 144.23 0.35 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.455 1.097 . . . . 0.0 110.002 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . -69.89 123.21 12.64 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.44 1.087 . . . . 0.0 111.013 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 178.56 7.11 Favored 'Trans proline' 0 C--N 1.359 1.114 0 O-C-N 124.521 1.801 . . . . 0.0 110.988 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -102.02 80.26 1.98 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.126 . . . . 0.0 110.031 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 5.3 t 73.06 92.47 0.08 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.522 1.139 . . . . 0.0 109.991 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.994 0 O-C-N 124.536 1.148 . . . . 0.0 110.989 179.986 . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.999 0 N-CA-C 110.973 -0.851 . . . . 0.0 110.973 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 3.7 m -57.44 167.64 0.95 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 0.741 . . . . 0.0 109.991 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 21.4 t -127.6 142.96 51.22 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 109.984 -179.959 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -135.95 -167.23 11.2 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.504 1.127 . . . . 0.0 110.973 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 27.2 t -163.63 135.71 5.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.513 0.773 . . . . 0.0 109.972 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 176.32 -59.57 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.971 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -134.85 -158.97 8.56 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.519 1.137 . . . . 0.0 110.982 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 11.2 tt0 -124.54 65.32 1.09 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.43 0.723 . . . . 0.0 110.264 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 2.1 mm? -97.59 122.48 40.71 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.553 1.158 . . . . 0.0 109.288 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 4.0 mtt-85 -69.31 73.39 0.33 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.508 1.13 . . . . 0.0 110.322 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 11' ' ' ASP . . . . . 0.416 ' O ' ' N ' ' A' ' 14' ' ' SER . 1.3 m-20 -86.11 154.29 21.48 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.585 1.178 . . . . 0.0 109.267 -179.965 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 12' ' ' PHE . . . . . 0.574 ' CE1' HD11 ' A' ' 16' ' ' ILE . 34.9 t80 -43.9 -46.91 8.28 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.126 . . . . 0.0 110.958 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -66.55 -33.14 75.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 110.013 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 14' ' ' SER . . . . . 0.416 ' N ' ' O ' ' A' ' 11' ' ' ASP . 27.3 m -73.43 -40.6 64.11 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 110.037 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 15' ' ' ILE . . . . . 0.796 HD12 HD11 ' A' ' 77' ' ' LEU . 36.3 mt -71.08 -48.0 58.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.1 . . . . 0.0 109.299 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 16' ' ' ILE . . . . . 0.77 HG12 HD11 ' A' ' 74' ' ' LEU . 0.5 OUTLIER -52.96 -66.36 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 109.342 179.955 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 1.6 mt-30 -40.11 -45.74 2.04 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 110.303 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 63.2 m -64.66 -46.83 80.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.108 . . . . 0.0 110.4 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 40.9 m -52.4 -51.74 57.45 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.131 . . . . 0.0 108.332 179.969 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 5.2 t -51.0 -58.67 5.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 110.025 179.953 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -47.68 -62.97 3.73 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.484 1.115 . . . . 0.0 111.012 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 32.1 m-20 -40.92 -57.67 1.91 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 0.746 . . . . 0.0 109.296 179.944 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 23' ' ' ILE . . . . . 0.57 ' HA ' HD12 ' A' ' 26' ' ' ILE . 54.9 mt -44.33 -62.33 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 0.0 109.284 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 84.4 mm-40 -40.35 -62.62 0.73 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.572 1.17 . . . . 0.0 110.321 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 25' ' ' ARG . . . . . . . . . . . . . 2.1 mpt_? -46.4 -54.73 8.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.14 . . . . 0.0 110.303 179.966 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.749 ' HA ' HG23 ' A' ' 60' ' ' THR . 59.2 mt -45.01 -54.72 1.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.138 . . . . 0.0 109.281 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -65.99 -37.38 85.79 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.548 1.155 . . . . 0.0 110.047 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 28' ' ' GLN . . . . . 0.419 ' O ' ' N ' ' A' ' 31' ' ' ALA . 4.1 mt-30 -61.02 -64.25 1.02 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.118 . . . . 0.0 110.301 179.964 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -49.52 -38.37 30.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 109.282 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 30' ' ' THR . . . . . 0.721 HG23 HG21 ' A' ' 110' ' ' VAL . 1.4 m -64.05 -27.48 69.14 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.444 1.09 . . . . 0.0 110.397 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.419 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -75.58 -41.91 53.39 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.495 1.122 . . . . 0.0 109.327 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 32' ' ' GLN . . . . . 0.466 ' O ' ' N ' ' A' ' 36' ' ' LEU . 0.8 OUTLIER -63.24 -43.9 96.73 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.138 . . . . 0.0 110.31 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.947 HG22 ' HE1' ' A' ' 37' ' ' MET . 10.6 mt -53.46 -41.41 45.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.434 1.084 . . . . 0.0 109.295 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 34' ' ' LYS . . . . . 0.89 ' HE2' HG22 ' A' ' 110' ' ' VAL . 23.8 mttm -74.94 -31.47 61.51 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.13 . . . . 0.0 109.283 -179.954 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 9.3 t-20 -74.14 -30.88 62.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.461 1.101 . . . . 0.0 109.263 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.466 ' N ' ' O ' ' A' ' 32' ' ' GLN . 14.2 mt -87.6 -30.47 20.46 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.488 1.117 . . . . 0.0 109.305 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 37' ' ' MET . . . . . 0.947 ' HE1' HG22 ' A' ' 33' ' ' ILE . 1.0 OUTLIER -50.96 -36.11 37.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.439 1.087 . . . . 0.0 110.985 -179.994 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 38' ' ' SER . . . . . 0.422 ' O ' ' N ' ' A' ' 41' ' ' GLY . 0.3 OUTLIER -50.89 -48.81 60.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.136 . . . . 0.0 109.965 -179.936 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 1.2 mp0 -41.13 -57.27 2.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 110.301 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 0.636 HD12 ' HA ' ' A' ' 37' ' ' MET . 1.1 mt -42.72 -40.67 2.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 109.273 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 41' ' ' GLY . . . . . 0.422 ' N ' ' O ' ' A' ' 38' ' ' SER . . . -72.14 68.73 1.1 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.46 1.1 . . . . 0.0 110.996 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 42' ' ' THR . . . . . 0.443 ' O ' ' CB ' ' A' ' 43' ' ' LYS . 0.6 OUTLIER -172.97 -46.89 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.455 0.739 . . . . 0.0 110.389 -179.991 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 43' ' ' LYS . . . . . 0.443 ' CB ' ' O ' ' A' ' 42' ' ' THR . 2.4 tttt 83.16 94.73 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 0.0 109.28 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -171.52 155.02 3.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.12 . . . . 0.0 110.255 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 29.8 m-20 -55.33 111.79 0.95 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 0.0 109.283 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 46' ' ' SER . . . . . 0.424 ' CB ' ' HG ' ' A' ' 49' ' ' LEU . 0.3 OUTLIER -157.27 82.11 0.91 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 110.032 179.961 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 81.8 p -87.94 -34.27 18.17 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.466 1.104 . . . . 0.0 109.97 -179.956 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 4.0 mmtt -56.29 -30.58 62.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 109.27 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.774 ' N ' HD23 ' A' ' 49' ' ' LEU . 0.1 OUTLIER -79.17 -64.91 1.08 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.136 . . . . 0.0 109.304 -179.976 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 50' ' ' GLN . . . . . 0.589 ' HA ' HD12 ' A' ' 53' ' ' LEU . 21.7 mt-30 -38.36 -33.91 0.11 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.503 1.127 . . . . 0.0 110.318 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 1.9 mm-40 -69.36 -50.65 44.27 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.436 1.085 . . . . 0.0 110.329 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 52' ' ' ASN . . . . . 0.491 ' O ' ' N ' ' A' ' 56' ' ' LEU . 1.1 t-20 -52.79 -56.91 12.27 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.489 1.118 . . . . 0.0 109.317 179.946 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 53' ' ' LEU . . . . . 0.589 HD12 ' HA ' ' A' ' 50' ' ' GLN . 26.0 mt -38.9 -49.73 1.68 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.298 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 28.9 mt-30 -71.68 -38.38 70.63 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 1.13 . . . . 0.0 110.272 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 55' ' ' GLN . . . . . 0.452 ' N ' ' O ' ' A' ' 52' ' ' ASN . 1.1 pt20 -68.76 -16.2 63.73 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 110.291 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.491 ' N ' ' O ' ' A' ' 52' ' ' ASN . 2.6 mt -89.48 -46.82 8.42 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 109.28 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 57' ' ' GLN . . . . . 0.415 ' OE1' HG11 ' A' ' 114' ' ' VAL . 37.4 mt-30 -61.03 -44.59 97.17 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 110.296 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 19.1 t60 -59.96 -61.24 2.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.139 . . . . 0.0 109.576 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -42.95 -50.7 5.8 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.489 1.118 . . . . 0.0 110.031 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 60' ' ' THR . . . . . 0.749 HG23 ' HA ' ' A' ' 26' ' ' ILE . 94.0 m -63.03 -50.69 69.67 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 110.382 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 8.5 t-20 -44.05 -55.25 4.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.551 1.157 . . . . 0.0 109.28 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 62' ' ' GLN . . . . . 0.415 ' O ' ' C ' ' A' ' 63' ' ' LEU . 2.0 mm100 -57.05 -62.03 2.04 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 0.0 110.332 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 63' ' ' LEU . . . . . 0.415 ' C ' ' O ' ' A' ' 62' ' ' GLN . 12.5 mt -38.39 -59.49 0.89 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.299 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -45.46 -56.94 4.49 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.134 . . . . 0.0 109.298 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.45 -54.62 3.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 0.0 109.311 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 -59.52 -47.47 85.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 110.314 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 1.4 m -47.91 -58.12 4.81 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.486 1.116 . . . . 0.0 110.406 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 3.8 t-20 -53.79 -40.58 66.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.542 1.151 . . . . 0.0 109.322 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 4.8 mm-40 -63.2 -44.88 94.1 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.535 1.147 . . . . 0.0 110.292 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.462 HD22 HG23 ' A' ' 15' ' ' ILE . 71.3 mt -66.84 -49.69 64.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.138 . . . . 0.0 109.294 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 20.8 mt -52.14 -21.79 3.61 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 109.304 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 5.7 mtpm? -87.6 -41.48 13.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 0.0 109.324 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 73' ' ' GLU . . . . . 0.56 ' HG3' HD13 ' A' ' 15' ' ' ILE . 6.3 pt-20 -72.22 -26.35 62.0 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.513 1.133 . . . . 0.0 110.298 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 74' ' ' LEU . . . . . 0.77 HD11 HG12 ' A' ' 16' ' ' ILE . 0.4 OUTLIER -59.94 -67.22 0.41 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 0.0 109.294 -180.0 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -59.24 -21.5 53.69 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.516 1.135 . . . . 0.0 111.039 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -63.74 -38.55 91.53 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.49 0.759 . . . . 0.0 110.014 179.946 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 77' ' ' LEU . . . . . 0.796 HD11 HD12 ' A' ' 15' ' ' ILE . 50.5 mt -48.45 157.12 0.73 Allowed Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.564 1.165 . . . . 0.0 109.357 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 78' ' ' PRO . . . . . 0.717 ' C ' HD23 ' A' ' 79' ' ' LEU . 18.3 Cg_endo -74.98 171.41 18.37 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.531 1.806 . . . . 0.0 111.0 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 79' ' ' LEU . . . . . 0.769 HD23 ' N ' ' A' ' 79' ' ' LEU . 0.2 OUTLIER -106.46 146.19 32.52 Favored Pre-proline 0 C--N 1.324 -0.529 0 O-C-N 124.485 1.115 . . . . 0.0 109.281 -179.999 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 165.89 30.37 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.481 1.78 . . . . 0.0 110.979 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.6 -31.96 70.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 109.293 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -81.31 125.95 30.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.561 1.163 . . . . 0.0 109.972 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 22.3 m -66.84 -37.35 84.31 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.466 1.104 . . . . 0.0 110.369 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -50.67 -32.0 17.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.555 1.16 . . . . 0.0 109.96 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -84.87 -40.71 16.76 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.456 1.098 . . . . 0.0 110.307 -179.974 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 70.8 mt-30 -47.78 -51.94 20.57 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.139 . . . . 0.0 110.345 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.35 -57.09 10.33 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.129 . . . . 0.0 110.276 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 88' ' ' GLN . . . . . 0.46 ' O ' ' CG ' ' A' ' 92' ' ' GLN . 79.2 mm-40 -47.05 -35.44 6.87 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.491 1.12 . . . . 0.0 110.272 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 15.4 mt-30 -66.05 -68.8 0.34 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 110.355 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 10.3 ptm180 -52.54 -38.69 60.27 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 110.338 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 65.1 mt -60.8 -42.89 98.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.135 . . . . 0.0 109.272 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 92' ' ' GLN . . . . . 0.46 ' CG ' ' O ' ' A' ' 88' ' ' GLN . 7.0 mm-40 -61.96 -39.51 92.38 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.125 . . . . 0.0 110.288 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 93' ' ' LYS . . . . . 0.447 ' HG3' HD13 ' A' ' 74' ' ' LEU . 2.3 ttpt -71.59 -43.44 66.26 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.588 1.18 . . . . 0.0 109.296 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 31.0 mm-40 -47.85 -48.46 30.95 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 110.296 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -65.98 -48.42 71.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 0.0 110.324 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 96' ' ' LEU . . . . . 0.711 HD11 HD13 ' A' ' 16' ' ' ILE . 53.6 mt -47.07 -49.45 21.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 0.0 109.311 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 63.1 mmm -56.8 -59.38 5.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 110.999 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -53.11 -41.34 64.91 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.468 1.105 . . . . 0.0 109.28 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 75.2 m-20 -58.95 -65.56 0.65 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 0.0 109.322 -179.956 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 32.3 t80 -44.19 -42.36 6.41 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.525 1.141 . . . . 0.0 110.995 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 101' ' ' SER . . . . . 0.426 ' O ' ' N ' ' A' ' 104' ' ' LEU . 0.0 OUTLIER -57.03 -62.28 1.86 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.138 . . . . 0.0 109.94 -179.977 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -43.32 -40.72 3.71 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.111 . . . . 0.0 109.319 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -73.15 -41.53 63.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.101 . . . . 0.0 109.316 179.971 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 104' ' ' LEU . . . . . 0.426 ' N ' ' O ' ' A' ' 101' ' ' SER . 7.9 tp -59.15 -60.17 4.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 109.275 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 21.4 t-20 -41.16 -46.04 2.96 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.483 1.114 . . . . 0.0 109.335 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 106' ' ' ASN . . . . . 0.587 ' HB3' HG21 ' A' ' 30' ' ' THR . 1.4 m-20 -51.46 -60.28 3.31 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.489 1.118 . . . . 0.0 109.295 -179.974 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 107' ' ' PHE . . . . . . . . . . . . . 6.6 t80 -47.61 -43.87 26.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 111.03 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 108' ' ' GLN . . . . . 0.43 ' O ' ' N ' ' A' ' 111' ' ' GLN . 21.1 mt-30 -57.09 -64.88 0.73 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.549 1.155 . . . . 0.0 110.289 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -47.25 -25.64 1.0 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.565 1.166 . . . . 0.0 109.306 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 110' ' ' VAL . . . . . 0.89 HG22 ' HE2' ' A' ' 34' ' ' LYS . 25.0 t -83.08 -41.16 16.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.465 1.103 . . . . 0.0 109.291 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 111' ' ' GLN . . . . . 0.43 ' N ' ' O ' ' A' ' 108' ' ' GLN . 1.9 pt20 -56.69 -38.07 71.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 0.0 110.323 -179.952 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 1.6 tmm_? -70.7 -59.69 2.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.571 1.169 . . . . 0.0 110.316 179.943 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -49.26 -46.32 46.07 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.493 1.121 . . . . 0.0 110.278 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 114' ' ' VAL . . . . . 0.838 HG23 ' O ' ' A' ' 110' ' ' VAL . 71.3 t -54.2 -48.21 66.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.343 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 25.4 m -56.75 -40.37 75.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 109.978 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -72.87 -34.54 66.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.474 1.109 . . . . 0.0 110.286 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 9.2 mmtm -65.14 -42.44 93.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.449 1.093 . . . . 0.0 109.298 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 3.6 mm-40 -73.63 -21.25 60.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 0.0 110.307 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.73 -64.3 0.93 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 109.318 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 3.2 mt-10 -43.57 -41.73 4.7 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.487 1.117 . . . . 0.0 110.289 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.87 -66.24 0.42 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.557 1.161 . . . . 0.0 109.975 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 122' ' ' ILE . . . . . . . . . . . . . 2.3 mt -60.5 -57.79 10.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.479 1.112 . . . . 0.0 109.306 -179.957 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -42.6 151.95 0.11 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 2.1 mtt180 -90.74 153.0 20.59 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.5 1.125 . . . . 0.0 110.298 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 10.4 m 68.02 141.41 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.456 1.098 . . . . 0.0 110.028 -179.98 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . 162.39 162.71 13.81 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.504 1.128 . . . . 0.0 111.007 -179.98 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 55.81 4.05 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.507 1.793 . . . . 0.0 111.032 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 62.7 m -126.57 -58.89 1.31 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 110.066 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 65.46 115.87 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 0.0 109.956 179.937 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.011 0 O-C-N 124.469 1.106 . . . . 0.0 111.018 179.983 . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.027 0 N-CA-C 110.992 -0.843 . . . . 0.0 110.992 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 54.93 168.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.454 0.738 . . . . 0.0 110.02 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -95.54 78.84 3.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.112 . . . . 0.0 110.027 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 142.19 73.3 0.03 OUTLIER Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.523 1.139 . . . . 0.0 110.998 -179.974 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 19.7 m -98.94 154.1 18.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 0.766 . . . . 0.0 110.005 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 6.3 m -96.67 58.91 1.72 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 110.017 179.96 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 43.12 90.82 0.01 OUTLIER Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.488 1.118 . . . . 0.0 111.028 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -144.76 121.09 10.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.597 0.822 . . . . 0.0 110.273 -179.957 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -170.89 -170.47 0.88 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.525 1.14 . . . . 0.0 109.303 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -129.69 50.79 2.13 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.133 . . . . 0.0 110.294 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 11' ' ' ASP . . . . . 0.406 ' O ' ' C ' ' A' ' 12' ' ' PHE . 4.0 t70 -95.81 160.55 14.42 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.527 1.142 . . . . 0.0 109.293 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 12' ' ' PHE . . . . . 0.663 ' CE2' HD22 ' A' ' 74' ' ' LEU . 22.6 t80 -36.86 -46.61 0.63 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 110.969 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 13' ' ' SER . . . . . 0.409 ' O ' ' C ' ' A' ' 14' ' ' SER . 0.1 OUTLIER -63.82 -68.86 0.31 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.122 . . . . 0.0 109.974 -179.931 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 14' ' ' SER . . . . . 0.409 ' C ' ' O ' ' A' ' 13' ' ' SER . 37.1 m -38.82 -45.23 1.13 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 109.987 179.958 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 15' ' ' ILE . . . . . 0.51 HG23 HD22 ' A' ' 70' ' ' LEU . 20.1 mt -67.02 -66.1 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 109.298 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 16' ' ' ILE . . . . . 0.702 HG12 HD11 ' A' ' 74' ' ' LEU . 0.6 OUTLIER -37.9 -62.91 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.5 1.125 . . . . 0.0 109.312 179.962 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 17' ' ' GLN . . . . . 0.411 ' C ' ' O ' ' A' ' 16' ' ' ILE . 29.1 mt-30 -37.85 -48.45 1.13 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 0.0 110.307 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 57.3 m -64.67 -44.09 91.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 110.397 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 19' ' ' CYS . . . . . 0.459 ' N ' ' O ' ' A' ' 16' ' ' ILE . 24.7 m -53.19 -62.35 1.71 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.124 . . . . 0.0 108.291 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 46.8 t -46.19 -58.76 3.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 109.999 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -49.91 -58.0 9.12 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.469 1.106 . . . . 0.0 110.996 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 97.2 m-20 -43.35 -56.81 3.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.48 0.753 . . . . 0.0 109.286 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 23' ' ' ILE . . . . . 0.487 HD11 ' HB2' ' A' ' 100' ' ' PHE . 43.3 mt -43.31 -60.53 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 2.6 mm-40 -42.3 -62.2 1.01 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 110.307 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 25' ' ' ARG . . . . . 0.421 ' HB3' HD13 ' A' ' 63' ' ' LEU . 1.7 mpt_? -46.77 -53.65 11.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 110.321 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.872 ' HA ' HG23 ' A' ' 60' ' ' THR . 91.2 mt -46.38 -54.6 1.98 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.449 1.093 . . . . 0.0 109.303 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 9.0 t -64.99 -32.72 74.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.129 . . . . 0.0 110.024 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 28' ' ' GLN . . . . . 0.435 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 4.6 mt-30 -64.82 -68.22 0.38 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.523 1.139 . . . . 0.0 110.296 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.528 ' HB3' ' OG1' ' A' ' 60' ' ' THR . . . -47.9 -42.97 28.34 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 109.273 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 30' ' ' THR . . . . . 0.437 HG22 ' CE ' ' A' ' 34' ' ' LYS . 1.8 m -59.97 -32.41 70.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.135 . . . . 0.0 110.379 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.435 ' HB3' ' O ' ' A' ' 28' ' ' GLN . . . -68.49 -42.95 77.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 109.305 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 32' ' ' GLN . . . . . 0.569 ' HA ' ' NE2' ' A' ' 32' ' ' GLN . 0.4 OUTLIER -60.58 -50.95 71.47 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.544 1.153 . . . . 0.0 110.279 179.986 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.64 HG22 ' CE ' ' A' ' 37' ' ' MET . 5.2 mt -49.49 -36.61 10.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.12 . . . . 0.0 109.301 -179.966 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 34' ' ' LYS . . . . . 0.663 ' HE2' HG21 ' A' ' 110' ' ' VAL . 23.0 mtmt -74.11 -31.2 62.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.55 1.156 . . . . 0.0 109.292 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 35' ' ' ASN . . . . . 0.429 ' N ' ' O ' ' A' ' 32' ' ' GLN . 2.4 t-20 -76.37 -44.98 33.92 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.513 1.133 . . . . 0.0 109.304 -179.947 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.544 ' O ' HD23 ' A' ' 40' ' ' LEU . 8.3 mt -72.41 -13.58 61.49 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.46 1.1 . . . . 0.0 109.313 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 37' ' ' MET . . . . . 0.64 ' CE ' HG22 ' A' ' 33' ' ' ILE . 2.4 ttm -65.64 -65.12 0.72 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 0.0 110.981 179.996 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -55.69 -28.59 56.45 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.989 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 32.5 mt-30 -57.69 -57.4 12.9 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.438 1.086 . . . . 0.0 110.337 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 0.66 ' CD2' HD11 ' A' ' 53' ' ' LEU . 1.5 pp -74.47 -12.31 60.46 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 109.322 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -77.7 -37.84 29.29 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.478 1.111 . . . . 0.0 111.005 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 9.4 p -95.07 6.39 49.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 0.745 . . . . 0.0 110.35 -179.945 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 5.0 mmtt -159.53 80.51 0.74 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.134 . . . . 0.0 109.289 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 84.7 mt-30 -68.19 77.59 0.24 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.452 1.095 . . . . 0.0 110.31 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 1.4 t0 172.78 102.62 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.52 1.137 . . . . 0.0 109.301 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 169.92 121.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.527 1.142 . . . . 0.0 110.004 179.952 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -88.53 -57.09 3.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.127 . . . . 0.0 109.974 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.61 -59.82 1.28 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 109.339 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.439 ' O ' ' N ' ' A' ' 52' ' ' ASN . 0.1 OUTLIER -40.28 -65.84 0.37 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.44 1.087 . . . . 0.0 109.244 -179.996 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 50' ' ' GLN . . . . . 0.797 ' HA ' HD12 ' A' ' 53' ' ' LEU . 24.7 mt-30 -44.6 -47.64 10.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 110.308 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -55.61 -31.5 62.32 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.515 1.135 . . . . 0.0 110.284 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 52' ' ' ASN . . . . . 0.443 ' O ' HD12 ' A' ' 56' ' ' LEU . 4.6 t-20 -72.91 -43.36 62.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 109.293 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 53' ' ' LEU . . . . . 0.797 HD12 ' HA ' ' A' ' 50' ' ' GLN . 18.5 mt -52.27 -64.48 0.8 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.148 . . . . 0.0 109.307 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 5.2 mt-30 -45.44 -64.62 0.68 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.435 1.085 . . . . 0.0 110.327 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -42.47 -52.95 4.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 0.0 110.313 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.443 HD12 ' O ' ' A' ' 52' ' ' ASN . 4.1 mt -52.39 -46.18 66.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.138 . . . . 0.0 109.282 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 32.0 mt-30 -61.59 -62.87 1.51 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.466 1.104 . . . . 0.0 110.267 -179.972 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 3.2 t-160 -42.09 -62.1 1.01 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.568 1.168 . . . . 0.0 109.61 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 4.2 t -41.54 -52.42 3.71 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 110.01 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 60' ' ' THR . . . . . 0.872 HG23 ' HA ' ' A' ' 26' ' ' ILE . 99.3 m -62.51 -41.03 98.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 110.395 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 3.0 t-20 -49.55 -64.27 0.86 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.135 . . . . 0.0 109.3 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 62' ' ' GLN . . . . . 0.429 ' O ' ' C ' ' A' ' 63' ' ' LEU . 2.0 mt-30 -51.81 -58.37 6.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.528 1.142 . . . . 0.0 110.274 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 63' ' ' LEU . . . . . 0.429 ' C ' ' O ' ' A' ' 62' ' ' GLN . 10.4 mt -38.38 -53.41 1.52 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.124 . . . . 0.0 109.331 -180.0 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -57.89 -50.92 71.7 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.519 1.137 . . . . 0.0 109.29 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 9.8 mtmt -47.1 -44.22 21.08 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.115 . . . . 0.0 109.341 179.939 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 47.3 mt-10 -67.3 -48.31 68.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 0.0 110.303 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 1.5 m -43.92 -58.9 2.52 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.459 1.099 . . . . 0.0 110.4 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 55.1 t30 -54.17 -56.95 13.26 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 109.248 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 5.9 mm-40 -51.35 -36.71 44.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 110.258 -179.965 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.516 ' CD2' ' OE2' ' A' ' 73' ' ' GLU . 28.6 mt -71.58 -51.56 22.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.301 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 71' ' ' LEU . . . . . 0.696 HD13 ' CE ' ' A' ' 97' ' ' MET . 56.2 mt -55.16 -19.14 6.99 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.469 1.106 . . . . 0.0 109.339 179.953 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 5.1 mtpp -83.74 -48.24 10.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.46 1.1 . . . . 0.0 109.272 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 73' ' ' GLU . . . . . 0.516 ' OE2' ' CD2' ' A' ' 70' ' ' LEU . 2.8 pt-20 -65.09 -29.96 70.87 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.536 1.147 . . . . 0.0 110.318 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 74' ' ' LEU . . . . . 0.702 HD11 HG12 ' A' ' 16' ' ' ILE . 1.6 mt -58.26 -69.98 0.16 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 109.325 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -50.11 -29.11 14.48 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.505 1.128 . . . . 0.0 111.0 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -61.5 -38.44 87.33 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.494 0.761 . . . . 0.0 109.998 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 77' ' ' LEU . . . . . 0.427 HD11 HD12 ' A' ' 15' ' ' ILE . 55.4 mt -51.59 156.84 2.06 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 0.0 109.278 -179.951 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 -178.97 4.55 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.453 1.765 . . . . 0.0 110.976 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.1 mt -113.12 150.36 42.84 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.12 . . . . 0.0 109.288 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 167.14 27.7 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.513 1.796 . . . . 0.0 111.006 179.965 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.6 -32.69 71.57 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.496 1.122 . . . . 0.0 109.321 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -82.99 131.98 35.16 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.121 . . . . 0.0 110.005 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 90.4 m -71.42 -29.44 64.91 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.477 1.111 . . . . 0.0 110.411 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 84' ' ' SER . . . . . 0.48 ' O ' ' CG ' ' A' ' 88' ' ' GLN . 48.7 m -57.74 -29.32 64.68 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.483 1.114 . . . . 0.0 109.983 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 50.2 mm-40 -88.68 -31.11 18.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 110.329 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 81.2 mt-30 -53.45 -63.45 1.14 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 110.316 179.955 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 87' ' ' ARG . . . . . 0.425 ' CG ' ' N ' ' A' ' 88' ' ' GLN . 3.2 ptm180 -58.29 -50.81 72.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.133 . . . . 0.0 110.254 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 88' ' ' GLN . . . . . 0.48 ' CG ' ' O ' ' A' ' 84' ' ' SER . 57.8 mm-40 -49.83 -32.9 15.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 110.326 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 89' ' ' GLN . . . . . 0.447 ' HG2' ' CZ ' ' A' ' 12' ' ' PHE . 3.1 mt-30 -68.33 -68.05 0.42 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.106 . . . . 0.0 110.294 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 4.3 ptm85 -53.51 -38.75 64.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.456 1.097 . . . . 0.0 110.326 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 63.8 mt -56.96 -49.47 75.59 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.508 1.13 . . . . 0.0 109.247 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 92' ' ' GLN . . . . . 0.632 ' O ' HD12 ' A' ' 96' ' ' LEU . 12.3 mm100 -54.99 -53.94 49.29 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 110.298 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.49 -50.17 70.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 109.333 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 11.3 mm-40 -47.48 -54.36 11.72 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.119 . . . . 0.0 110.291 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.15 -48.62 80.97 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.132 . . . . 0.0 110.318 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 96' ' ' LEU . . . . . 0.639 HD11 HD13 ' A' ' 16' ' ' ILE . 1.1 mt -53.5 -45.72 69.79 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.474 1.109 . . . . 0.0 109.329 179.996 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 97' ' ' MET . . . . . 0.696 ' CE ' HD13 ' A' ' 71' ' ' LEU . 0.8 OUTLIER -57.95 -40.82 81.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.551 1.157 . . . . 0.0 111.038 179.99 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -71.4 -55.43 7.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 0.0 109.278 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 65.2 m-20 -50.11 -47.8 53.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 109.269 -179.967 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 100' ' ' PHE . . . . . 0.487 ' HB2' HD11 ' A' ' 23' ' ' ILE . 10.5 t80 -58.28 -41.67 84.85 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.098 . . . . 0.0 110.976 -179.952 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 101' ' ' SER . . . . . 0.414 ' O ' ' N ' ' A' ' 104' ' ' LEU . 0.1 OUTLIER -59.26 -58.86 6.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.559 1.162 . . . . 0.0 109.979 -179.992 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -45.82 -38.56 7.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 109.322 -179.953 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -75.2 -37.91 60.99 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.464 1.102 . . . . 0.0 109.304 179.948 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 104' ' ' LEU . . . . . 0.414 ' N ' ' O ' ' A' ' 101' ' ' SER . 8.9 tp -64.54 -61.58 2.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 1.098 . . . . 0.0 109.335 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 45.4 t-20 -40.28 -39.66 0.99 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 109.329 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 106' ' ' ASN . . . . . 0.427 ' HB3' HG21 ' A' ' 30' ' ' THR . 1.3 m-20 -57.84 -61.79 2.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.111 . . . . 0.0 109.288 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 107' ' ' PHE . . . . . 0.447 ' O ' ' N ' ' A' ' 111' ' ' GLN . 4.8 t80 -46.95 -45.46 20.76 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 110.993 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 108' ' ' GLN . . . . . 0.445 ' O ' ' N ' ' A' ' 111' ' ' GLN . 13.3 mt-30 -55.19 -63.91 1.01 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.125 . . . . 0.0 110.302 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -48.61 -25.36 1.71 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.474 1.109 . . . . 0.0 109.293 179.954 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 110' ' ' VAL . . . . . 0.663 HG21 ' HE2' ' A' ' 34' ' ' LYS . 33.4 t -84.92 -35.84 10.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 0.0 109.323 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 111' ' ' GLN . . . . . 0.447 ' N ' ' O ' ' A' ' 107' ' ' PHE . 2.1 pt20 -68.11 -35.08 77.55 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.111 . . . . 0.0 110.267 -179.957 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.24 -22.12 45.24 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 110.32 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -85.88 -23.25 27.13 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.525 1.141 . . . . 0.0 110.274 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 114' ' ' VAL . . . . . . . . . . . . . 5.7 t -79.85 -56.27 7.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.137 . . . . 0.0 109.352 179.948 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 27.5 m -47.92 -29.64 3.53 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 0.0 110.023 179.991 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 1.7 tt0 -80.44 -36.14 34.04 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.548 1.155 . . . . 0.0 110.303 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.63 -42.43 74.31 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.437 1.085 . . . . 0.0 109.308 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 5.4 mm-40 -71.52 -15.15 62.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 110.299 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 11.0 ttpt -87.04 -48.92 7.69 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.514 1.134 . . . . 0.0 109.28 -179.967 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 5.5 mt-10 -56.56 -41.98 77.78 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.524 1.14 . . . . 0.0 110.333 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 40.2 t -49.57 -64.06 0.92 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.447 1.092 . . . . 0.0 109.961 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 122' ' ' ILE . . . . . . . . . . . . . 2.1 mp -65.41 -67.79 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 109.325 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . 65.25 175.32 0.21 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 109.306 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 64.83 86.41 0.13 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 110.315 -179.962 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 175.08 168.64 0.29 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.13 . . . . 0.0 109.989 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . -37.38 98.34 0.01 OUTLIER Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.444 1.09 . . . . 0.0 110.95 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 160.57 40.07 Favored 'Trans proline' 0 C--N 1.359 1.124 0 O-C-N 124.488 1.783 . . . . 0.0 111.02 179.94 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 9.3 p -174.44 97.15 0.09 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.525 1.14 . . . . 0.0 109.928 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -109.51 139.43 44.52 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 110.035 179.945 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.999 0 O-C-N 124.463 1.102 . . . . 0.0 111.002 -179.993 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.017 0 N-CA-C 111.011 -0.835 . . . . 0.0 111.011 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 47.7 m 62.72 131.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 0.772 . . . . 0.0 109.986 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 47.62 91.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.514 1.134 . . . . 0.0 110.006 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 155.58 78.59 0.02 OUTLIER Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.53 1.144 . . . . 0.0 110.982 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 60.6 p -87.39 140.17 29.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.439 0.729 . . . . 0.0 110.022 179.954 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 4.7 m -152.78 77.69 1.17 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 110.036 179.971 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 127.23 -111.73 1.4 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.528 1.142 . . . . 0.0 111.038 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 3.7 tt0 -167.91 155.23 8.29 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.497 0.763 . . . . 0.0 110.268 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.466 ' O ' ' N ' ' A' ' 11' ' ' ASP . 4.5 mm? -96.61 149.02 22.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 109.307 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.526 ' O ' HD11 ' A' ' 15' ' ' ILE . 0.6 OUTLIER -57.27 84.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.13 . . . . 0.0 110.313 -179.993 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 11' ' ' ASP . . . . . 0.466 ' N ' ' O ' ' A' ' 9' ' ' LEU . 5.6 m-20 -71.67 143.71 49.62 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 109.276 -179.963 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 12' ' ' PHE . . . . . 0.715 ' CE2' HD22 ' A' ' 74' ' ' LEU . 14.9 t80 -35.37 -60.09 0.51 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.523 1.14 . . . . 0.0 110.978 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -55.42 -43.58 75.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.973 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 14' ' ' SER . . . . . 0.436 ' N ' ' O ' ' A' ' 11' ' ' ASP . 68.5 m -59.46 -30.98 68.9 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.499 1.124 . . . . 0.0 109.984 -179.966 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 15' ' ' ILE . . . . . 0.874 HG23 HD22 ' A' ' 70' ' ' LEU . 27.6 mt -84.66 -33.72 8.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 109.347 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 16' ' ' ILE . . . . . 0.687 HD11 ' CE1' ' A' ' 12' ' ' PHE . 3.1 mm -59.26 -68.84 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.452 1.095 . . . . 0.0 109.28 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 17' ' ' GLN . . . . . 0.422 ' C ' ' O ' ' A' ' 16' ' ' ILE . 0.0 OUTLIER -37.26 -54.15 1.05 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 110.322 -179.984 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 18' ' ' THR . . . . . 0.465 ' HB ' HD13 ' A' ' 70' ' ' LEU . 11.6 m -55.86 -44.43 78.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 110.385 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 19' ' ' CYS . . . . . 0.447 ' N ' ' O ' ' A' ' 16' ' ' ILE . 53.2 m -56.72 -61.92 2.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 0.0 108.277 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 9.4 p -45.04 -48.63 11.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 110.024 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -54.82 -56.67 21.57 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.462 1.102 . . . . 0.0 111.032 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 22' ' ' ASN . . . . . 0.425 ' HA ' HD22 ' A' ' 63' ' ' LEU . 24.4 m-80 -44.47 -58.52 2.92 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.51 0.771 . . . . 0.0 109.272 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 43.3 mt -46.76 -63.51 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.554 1.159 . . . . 0.0 109.319 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 24' ' ' GLN . . . . . 0.464 ' O ' ' NE2' ' A' ' 28' ' ' GLN . 3.6 mt-30 -38.83 -63.88 0.49 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 110.271 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 25' ' ' ARG . . . . . 0.55 ' HB3' HD13 ' A' ' 63' ' ' LEU . 0.0 OUTLIER -48.15 -65.11 0.62 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 0.0 110.276 -179.97 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.817 ' HA ' HG23 ' A' ' 60' ' ' THR . 13.9 mt -38.72 -59.44 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.311 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 10.0 t -57.07 -47.37 81.16 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.472 1.107 . . . . 0.0 109.974 -179.959 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 28' ' ' GLN . . . . . 0.464 ' NE2' ' O ' ' A' ' 24' ' ' GLN . 0.5 OUTLIER -58.36 -64.72 0.82 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.46 1.1 . . . . 0.0 110.29 179.996 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.466 ' HA ' HD22 ' A' ' 56' ' ' LEU . . . -46.75 -42.28 16.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.343 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 30' ' ' THR . . . . . 0.843 HG21 ' HB3' ' A' ' 106' ' ' ASN . 2.2 m -59.94 -30.46 69.08 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.544 1.152 . . . . 0.0 110.39 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.46 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -76.59 -37.22 56.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 109.336 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 32' ' ' GLN . . . . . 0.456 ' HB3' ' CD1' ' A' ' 56' ' ' LEU . 2.1 mt-30 -60.97 -41.93 97.34 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.54 1.15 . . . . 0.0 110.276 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.668 HG22 ' CE ' ' A' ' 37' ' ' MET . 5.8 mt -59.88 -44.23 93.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.453 1.096 . . . . 0.0 109.287 179.979 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 34' ' ' LYS . . . . . 0.932 ' HE2' HG22 ' A' ' 110' ' ' VAL . 21.5 mttm -70.07 -43.14 71.77 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.507 1.129 . . . . 0.0 109.282 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 25.2 m-20 -63.28 -46.08 88.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.143 . . . . 0.0 109.304 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.837 ' O ' HD22 ' A' ' 40' ' ' LEU . 21.0 mt -69.64 -39.45 77.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.099 . . . . 0.0 109.286 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 37' ' ' MET . . . . . 0.668 ' CE ' HG22 ' A' ' 33' ' ' ILE . 3.1 ttm -36.93 -53.63 0.95 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 110.976 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -45.29 -60.74 1.97 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 109.986 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.554 ' OE1' HD23 ' A' ' 36' ' ' LEU . 0.9 OUTLIER -39.16 -70.04 0.11 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.563 1.165 . . . . 0.0 110.318 -179.995 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 0.837 HD22 ' O ' ' A' ' 36' ' ' LEU . 0.2 OUTLIER -41.11 -47.24 3.17 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 109.262 179.995 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -49.71 -46.8 38.86 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.536 1.147 . . . . 0.0 110.969 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 63.0 p -96.9 82.26 3.22 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.485 0.756 . . . . 0.0 110.376 -179.974 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER 70.01 148.33 0.07 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.523 1.139 . . . . 0.0 109.314 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 4.5 pt20 -129.38 137.07 50.73 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.123 . . . . 0.0 110.265 -179.952 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER 170.72 90.89 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.486 1.116 . . . . 0.0 109.286 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 176.53 114.71 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.142 . . . . 0.0 110.032 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -70.18 -57.93 4.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 110.007 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 48' ' ' LYS . . . . . 0.414 ' O ' ' C ' ' A' ' 49' ' ' LEU . 0.1 OUTLIER -50.35 -67.55 0.25 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.533 1.146 . . . . 0.0 109.271 -179.966 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.441 ' O ' ' N ' ' A' ' 52' ' ' ASN . 0.1 OUTLIER -39.32 -67.2 0.23 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 109.273 -179.958 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 50' ' ' GLN . . . . . 0.481 ' HA ' HD12 ' A' ' 53' ' ' LEU . 2.5 mt-30 -43.18 -50.47 6.32 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.093 . . . . 0.0 110.301 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 51' ' ' GLU . . . . . 0.419 ' HG3' ' N ' ' A' ' 52' ' ' ASN . 0.0 OUTLIER -51.64 -33.8 35.04 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.487 1.117 . . . . 0.0 110.297 -179.992 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 52' ' ' ASN . . . . . 0.441 ' N ' ' O ' ' A' ' 49' ' ' LEU . 2.6 t-20 -64.29 -57.85 8.21 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 109.334 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 53' ' ' LEU . . . . . 0.562 HD21 ' CB ' ' A' ' 36' ' ' LEU . 22.3 mt -39.46 -66.65 0.27 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 179.961 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 54' ' ' GLN . . . . . 0.614 ' O ' ' CE1' ' A' ' 58' ' ' HIS . 49.5 mt-30 -42.59 -65.81 0.43 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.442 1.089 . . . . 0.0 110.304 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 55' ' ' GLN . . . . . 0.612 ' HA ' ' CD2' ' A' ' 58' ' ' HIS . 0.2 OUTLIER -48.88 -51.73 28.29 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.422 1.076 . . . . 0.0 110.309 179.994 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.469 ' HB3' ' CD1' ' A' ' 33' ' ' ILE . 15.5 mt -45.2 -29.34 0.94 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.484 1.115 . . . . 0.0 109.312 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 22.0 mt-30 -79.03 -73.35 0.34 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 110.304 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 58' ' ' HIS . . . . . 0.614 ' CE1' ' O ' ' A' ' 54' ' ' GLN . 0.0 OUTLIER -57.28 -58.14 9.53 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.459 1.1 . . . . 0.0 109.609 179.989 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 59' ' ' SER . . . . . 0.502 ' N ' ' O ' ' A' ' 55' ' ' GLN . 6.0 t -35.29 -47.56 0.42 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.12 . . . . 0.0 110.012 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 60' ' ' THR . . . . . 0.817 HG23 ' HA ' ' A' ' 26' ' ' ILE . 94.6 m -67.56 -50.49 58.3 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 110.388 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 61' ' ' ASN . . . . . 0.419 ' N ' ' O ' ' A' ' 58' ' ' HIS . 0.2 OUTLIER -40.9 -53.69 2.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 109.312 -179.956 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 62' ' ' GLN . . . . . 0.439 ' O ' ' N ' ' A' ' 65' ' ' LYS . 4.4 mm-40 -54.86 -62.12 1.87 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 110.332 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 63' ' ' LEU . . . . . 0.55 HD13 ' HB3' ' A' ' 25' ' ' ARG . 5.8 mt -39.04 -48.19 1.6 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.124 . . . . 0.0 109.275 179.979 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -56.47 -50.81 70.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.11 . . . . 0.0 109.295 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 65' ' ' LYS . . . . . 0.439 ' N ' ' O ' ' A' ' 62' ' ' GLN . 8.5 mtmt -47.52 -42.93 24.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.452 1.095 . . . . 0.0 109.284 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -65.82 -41.34 91.93 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 110.298 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 67' ' ' THR . . . . . 0.453 HG21 ' CD1' ' A' ' 100' ' ' PHE . 0.7 OUTLIER -53.11 -57.64 9.73 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.471 1.107 . . . . 0.0 110.427 179.979 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 1.9 t30 -52.02 -58.26 7.05 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.125 . . . . 0.0 109.299 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 3.8 mm-40 -50.25 -43.93 53.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.548 1.155 . . . . 0.0 110.29 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.874 HD22 HG23 ' A' ' 15' ' ' ILE . 21.2 mt -62.8 -51.93 65.16 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.462 1.101 . . . . 0.0 109.297 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 71' ' ' LEU . . . . . 0.531 HD13 ' SD ' ' A' ' 97' ' ' MET . 35.4 mt -52.39 -35.89 52.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 109.265 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 4.3 mtpt -60.43 -47.91 84.06 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 109.271 -179.945 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 73' ' ' GLU . . . . . 0.762 ' HB2' HD13 ' A' ' 15' ' ' ILE . 8.9 mt-10 -60.15 -53.72 54.44 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.488 1.117 . . . . 0.0 110.303 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 74' ' ' LEU . . . . . 0.715 HD22 ' CE2' ' A' ' 12' ' ' PHE . 6.7 mt -42.46 -54.3 3.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 109.309 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -69.44 -26.03 74.92 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.444 1.09 . . . . 0.0 111.021 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 76' ' ' SER . . . . . 0.444 ' N ' ' O ' ' A' ' 73' ' ' GLU . 0.3 OUTLIER -67.63 -38.32 83.72 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.501 0.765 . . . . 0.0 109.976 -179.985 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 77' ' ' LEU . . . . . 0.402 HD11 HD12 ' A' ' 15' ' ' ILE . 62.5 mt -51.96 153.96 4.16 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.29 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.05 -162.54 0.15 Allowed 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.462 1.769 . . . . 0.0 110.973 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.5 mt -128.77 143.44 48.54 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.462 1.101 . . . . 0.0 109.305 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 158.67 41.92 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.507 1.793 . . . . 0.0 111.018 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -63.62 -29.8 71.0 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.471 1.107 . . . . 0.0 109.259 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -87.49 134.26 33.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.45 1.094 . . . . 0.0 109.988 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 99.7 m -70.53 -43.66 69.13 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.111 . . . . 0.0 110.39 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 56.3 m -40.45 -38.19 0.8 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.495 1.122 . . . . 0.0 109.981 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 10.9 mm-40 -79.64 -43.49 22.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 0.0 110.28 179.952 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 32.7 mt-30 -48.77 -39.51 25.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 110.297 -179.956 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 17.0 mmm180 -70.0 -64.04 0.96 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.482 1.114 . . . . 0.0 110.307 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 4.0 mt-30 -42.88 -33.82 0.84 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 110.286 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 89' ' ' GLN . . . . . 0.402 ' HG2' ' CE2' ' A' ' 12' ' ' PHE . 32.0 mt-30 -65.71 -69.34 0.3 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.44 1.087 . . . . 0.0 110.336 179.959 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 6.6 ptm180 -56.74 -35.09 68.18 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.544 1.152 . . . . 0.0 110.329 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 14.8 mt -55.76 -54.89 38.82 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.502 1.126 . . . . 0.0 109.306 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 92' ' ' GLN . . . . . 0.747 ' O ' HD12 ' A' ' 96' ' ' LEU . 14.0 mm100 -55.7 -48.63 74.79 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.52 1.138 . . . . 0.0 110.268 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -60.76 -58.68 7.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 109.277 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 34.5 mm-40 -38.67 -51.89 1.66 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.429 1.081 . . . . 0.0 110.261 -179.933 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 3.1 mmt85 -65.88 -60.23 3.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.459 1.099 . . . . 0.0 110.24 -179.943 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 96' ' ' LEU . . . . . 0.747 HD12 ' O ' ' A' ' 92' ' ' GLN . 1.3 mt -43.8 -40.08 4.18 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 0.0 109.318 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 97' ' ' MET . . . . . 0.531 ' SD ' HD13 ' A' ' 71' ' ' LEU . 68.3 mmm -63.45 -46.39 86.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.535 1.147 . . . . 0.0 111.016 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -72.42 -30.43 64.62 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 0.0 109.323 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 84.5 m-20 -69.64 -57.85 4.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 109.308 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 100' ' ' PHE . . . . . 0.453 ' CD1' HG21 ' A' ' 67' ' ' THR . 23.9 t80 -51.3 -35.33 37.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 110.996 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -63.66 -56.35 16.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.531 1.144 . . . . 0.0 110.0 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -49.66 -42.02 44.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 109.292 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -71.88 -32.19 67.18 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 109.282 -179.961 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 12.0 tp -65.99 -60.5 2.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.353 179.932 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 53.3 t30 -43.0 -46.15 5.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 109.319 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 106' ' ' ASN . . . . . 0.843 ' HB3' HG21 ' A' ' 30' ' ' THR . 1.3 t-20 -47.35 -64.27 0.83 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.471 1.107 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 107' ' ' PHE . . . . . 0.445 ' O ' ' N ' ' A' ' 111' ' ' GLN . 7.8 t80 -44.16 -49.79 8.93 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.488 1.117 . . . . 0.0 110.979 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 12.2 mt-30 -53.24 -60.4 3.35 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.498 1.124 . . . . 0.0 110.294 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -53.81 -20.99 6.53 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.137 . . . . 0.0 109.338 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 110' ' ' VAL . . . . . 0.932 HG22 ' HE2' ' A' ' 34' ' ' LYS . 50.2 t -89.95 -27.72 5.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.486 1.116 . . . . 0.0 109.328 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 111' ' ' GLN . . . . . 0.445 ' N ' ' O ' ' A' ' 107' ' ' PHE . 2.0 pt20 -75.05 -33.71 61.76 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.471 1.107 . . . . 0.0 110.304 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -76.86 -31.44 56.83 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.493 1.121 . . . . 0.0 110.308 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.43 -34.19 54.71 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.513 1.133 . . . . 0.0 110.32 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 114' ' ' VAL . . . . . 0.836 HG23 ' O ' ' A' ' 110' ' ' VAL . 48.0 t -67.63 -61.24 1.78 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 0.0 109.273 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 1.4 p -49.88 -27.05 4.66 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.548 1.155 . . . . 0.0 110.013 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -80.43 -36.02 34.24 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 110.311 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -66.62 -34.08 77.08 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.13 . . . . 0.0 109.343 179.959 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 10.5 mm-40 -82.04 -17.95 44.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 0.0 110.306 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.77 -55.24 6.05 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.461 1.101 . . . . 0.0 109.279 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -52.28 -41.12 62.62 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 1.112 . . . . 0.0 110.354 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 11.2 t -51.91 -64.79 0.7 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.49 1.119 . . . . 0.0 110.001 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 122' ' ' ILE . . . . . . . . . . . . . 2.1 mt -63.3 -60.21 3.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.499 1.124 . . . . 0.0 109.296 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . 63.95 122.16 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.552 1.158 . . . . 0.0 109.338 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -123.51 142.95 50.5 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.519 1.137 . . . . 0.0 110.295 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 3.1 p -45.48 99.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.448 1.093 . . . . 0.0 109.977 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . 148.64 99.34 0.21 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.51 1.131 . . . . 0.0 111.003 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 154.08 42.18 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.484 1.781 . . . . 0.0 110.968 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 1.7 m -167.98 124.01 1.05 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.515 1.134 . . . . 0.0 110.013 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -84.29 143.64 29.4 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 0.0 110.001 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.024 0 O-C-N 124.509 1.131 . . . . 0.0 111.03 179.948 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' PHE . . . . . 0.702 ' CD2' ' CD2' ' A' ' 74' ' ' LEU . 32.7 t80 -45.57 -45.07 13.35 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.52 1.138 . . . . 0.0 111.0 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -69.74 -32.64 71.29 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.46 1.1 . . . . 0.0 110.028 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 45.1 m -73.38 -37.56 65.97 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.113 . . . . 0.0 109.997 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . 0.537 HD12 HD11 ' A' ' 77' ' ' LEU . 45.4 mt -75.35 -51.16 21.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.538 1.149 . . . . 0.0 109.273 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' ILE . . . . . 0.904 HD13 HD11 ' A' ' 96' ' ' LEU . 0.4 OUTLIER -46.14 -66.35 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.494 1.121 . . . . 0.0 109.282 -179.997 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 15.4 mt-30 -40.3 -47.51 2.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.0 110.295 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 27.4 m -62.67 -46.02 90.09 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.516 1.135 . . . . 0.0 110.387 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 28.5 m -56.38 -52.11 65.81 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.112 . . . . 0.0 108.252 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 18.0 t -49.25 -55.13 13.61 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.461 1.101 . . . . 0.0 109.964 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -50.37 -59.16 7.99 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.524 1.14 . . . . 0.0 111.03 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . 0.501 ' OD1' ' CD2' ' A' ' 63' ' ' LEU . 58.3 m-20 -41.16 -56.07 2.46 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 0.755 . . . . 0.0 109.277 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . 0.512 ' HA ' HD12 ' A' ' 26' ' ' ILE . 54.1 mt -45.33 -60.58 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.111 . . . . 0.0 109.27 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 36.6 mm-40 -41.97 -61.68 1.08 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 0.0 110.275 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' ARG . . . . . 0.56 ' HB3' HD13 ' A' ' 63' ' ' LEU . 2.7 mpt_? -46.95 -58.31 4.09 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.463 1.102 . . . . 0.0 110.287 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.877 ' HA ' HG23 ' A' ' 60' ' ' THR . 17.7 mt -43.49 -49.94 1.47 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.548 1.155 . . . . 0.0 109.303 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -68.52 -31.87 71.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.992 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' GLN . . . . . 0.448 ' N ' ' O ' ' A' ' 25' ' ' ARG . 9.2 mt-30 -66.55 -65.61 0.66 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 110.33 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.624 ' HB3' ' OG1' ' A' ' 60' ' ' THR . . . -47.68 -41.92 23.66 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.538 1.149 . . . . 0.0 109.27 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' THR . . . . . 0.676 HG23 HG21 ' A' ' 110' ' ' VAL . 1.8 m -59.4 -29.55 67.81 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 0.0 110.395 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . 0.422 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -77.88 -38.11 46.61 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.436 1.085 . . . . 0.0 109.255 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 32' ' ' GLN . . . . . 0.74 ' HB3' HD13 ' A' ' 56' ' ' LEU . 0.3 OUTLIER -62.34 -39.36 92.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.49 1.118 . . . . 0.0 110.341 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.603 HG22 ' CE ' ' A' ' 37' ' ' MET . 2.6 mt -62.3 -42.27 94.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.538 1.149 . . . . 0.0 109.324 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . 0.842 ' HE2' HG22 ' A' ' 110' ' ' VAL . 19.5 mttm -70.7 -43.76 68.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 0.0 109.283 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 18.0 m-80 -64.95 -44.42 89.49 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.521 1.138 . . . . 0.0 109.262 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.453 HD13 ' HB3' ' A' ' 52' ' ' ASN . 53.7 mt -70.85 -28.54 64.67 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.115 . . . . 0.0 109.313 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 37' ' ' MET . . . . . 0.603 ' CE ' HG22 ' A' ' 33' ' ' ILE . 2.8 ttm -50.48 -66.67 0.35 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 111.025 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.99 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 52' ' ' ASN . . . . . 0.453 ' HB3' HD13 ' A' ' 36' ' ' LEU . 1.2 t-20 . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 53' ' ' LEU . . . . . . . . . . . . . 50.2 mt -49.58 -67.92 0.22 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.557 1.161 . . . . 0.0 109.271 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 54' ' ' GLN . . . . . 0.419 ' O ' ' N ' ' A' ' 57' ' ' GLN . 93.4 mt-30 -43.36 -61.35 1.38 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.108 . . . . 0.0 110.242 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -44.08 -46.41 8.56 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.46 1.1 . . . . 0.0 110.304 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 56' ' ' LEU . . . . . 0.74 HD13 ' HB3' ' A' ' 32' ' ' GLN . 6.7 mt -67.3 -35.98 80.57 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.124 . . . . 0.0 109.288 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 57' ' ' GLN . . . . . 0.842 HE22 HG11 ' A' ' 114' ' ' VAL . 36.7 mt-30 -67.36 -66.3 0.58 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.548 1.155 . . . . 0.0 110.295 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 57.8 t60 -44.4 -59.73 2.27 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 109.583 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 6.1 t -38.94 -60.49 0.85 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 110.003 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 60' ' ' THR . . . . . 0.877 HG23 ' HA ' ' A' ' 26' ' ' ILE . 25.3 m -54.67 -44.68 73.52 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.511 1.132 . . . . 0.0 110.365 -179.951 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 4.8 t30 -44.96 -65.67 0.5 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 109.304 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 62' ' ' GLN . . . . . 0.471 ' HA ' ' CE ' ' A' ' 65' ' ' LYS . 9.9 mt-30 -53.42 -53.05 56.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 110.31 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 63' ' ' LEU . . . . . 0.56 HD13 ' HB3' ' A' ' 25' ' ' ARG . 4.1 mt -39.45 -45.71 1.56 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.443 1.089 . . . . 0.0 109.343 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -67.12 -46.83 72.97 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 109.253 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . 0.471 ' CE ' ' HA ' ' A' ' 62' ' ' GLN . 0.6 OUTLIER -46.87 -41.22 15.42 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.5 1.125 . . . . 0.0 109.265 179.989 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 -70.83 -51.81 24.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.128 . . . . 0.0 110.321 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 1.7 m -43.87 -55.18 4.72 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 0.0 110.406 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -57.11 -40.84 77.86 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.456 1.098 . . . . 0.0 109.334 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -63.23 -44.87 94.02 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.474 1.109 . . . . 0.0 110.275 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . 0.507 HD22 HG23 ' A' ' 15' ' ' ILE . 66.7 mt -66.01 -51.71 55.88 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 109.321 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 71' ' ' LEU . . . . . 0.747 HD13 ' SD ' ' A' ' 97' ' ' MET . 53.3 mt -49.63 -23.68 1.82 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 25.5 mttt -85.42 -41.42 15.44 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 109.29 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 73' ' ' GLU . . . . . 0.417 ' HG3' HD13 ' A' ' 15' ' ' ILE . 5.7 pt-20 -72.34 -24.25 61.27 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.516 1.135 . . . . 0.0 110.327 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 74' ' ' LEU . . . . . 0.702 ' CD2' ' CD2' ' A' ' 12' ' ' PHE . 0.5 OUTLIER -64.29 -67.41 0.43 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.128 . . . . 0.0 109.3 179.995 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -55.0 -25.71 39.21 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.505 1.128 . . . . 0.0 110.99 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -61.59 -40.31 94.34 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.542 0.789 . . . . 0.0 110.012 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . 0.537 HD11 HD12 ' A' ' 15' ' ' ILE . 54.2 mt -47.03 157.31 0.49 Allowed Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 0.0 109.31 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.9 -178.68 4.3 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.508 1.794 . . . . 0.0 111.023 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -117.48 148.84 43.68 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.121 . . . . 0.0 109.273 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 167.23 27.5 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.532 1.806 . . . . 0.0 110.978 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -68.79 -32.91 72.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 109.321 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 2.1 m -82.29 137.47 34.82 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.108 . . . . 0.0 109.979 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 40.1 m -78.55 -19.48 52.75 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.549 1.156 . . . . 0.0 110.409 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -65.19 -41.35 94.65 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.525 1.141 . . . . 0.0 110.016 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 56.7 mm-40 -77.01 -23.42 52.21 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.475 1.109 . . . . 0.0 110.327 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 70.7 mt-30 -63.62 -51.26 66.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.424 1.077 . . . . 0.0 110.327 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.72 -53.29 49.52 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.473 1.108 . . . . 0.0 110.331 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 84.8 mm-40 -50.14 -29.48 9.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 0.0 110.282 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 18.7 mt-30 -71.61 -65.85 0.71 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.475 1.109 . . . . 0.0 110.285 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 19.1 ptp180 -57.24 -39.56 75.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.487 1.117 . . . . 0.0 110.278 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 52.5 mt -54.23 -47.29 72.35 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 109.303 -179.969 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 8.8 mm100 -61.09 -51.98 66.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.145 . . . . 0.0 110.339 179.938 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 93' ' ' LYS . . . . . 0.52 ' HG3' HD13 ' A' ' 74' ' ' LEU . 0.8 OUTLIER -56.07 -45.68 79.25 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.137 . . . . 0.0 109.321 179.997 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 23.3 mm-40 -46.77 -50.78 17.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.141 . . . . 0.0 110.31 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.13 -47.62 79.24 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.509 1.131 . . . . 0.0 110.302 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 96' ' ' LEU . . . . . 0.904 HD11 HD13 ' A' ' 16' ' ' ILE . 26.0 mt -48.29 -55.61 10.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.566 1.166 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 97' ' ' MET . . . . . 0.747 ' SD ' HD13 ' A' ' 71' ' ' LEU . 35.7 mmm -49.96 -49.15 51.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.46 1.1 . . . . 0.0 110.979 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -62.59 -60.84 2.95 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 109.314 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 99' ' ' ASP . . . . . 0.405 ' HB3' HD13 ' A' ' 23' ' ' ILE . 2.5 m-20 -43.12 -57.35 2.96 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.492 1.12 . . . . 0.0 109.345 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 30.8 t80 -48.64 -44.21 37.2 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.521 1.138 . . . . 0.0 110.957 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 101' ' ' SER . . . . . 0.432 ' O ' ' N ' ' A' ' 104' ' ' LEU . 0.1 OUTLIER -58.7 -59.29 5.64 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 110.014 -179.988 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -43.37 -36.89 2.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 0.0 109.338 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -76.29 -42.67 44.56 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.556 1.16 . . . . 0.0 109.3 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . 0.432 ' N ' ' O ' ' A' ' 101' ' ' SER . 10.8 tp -56.09 -60.28 3.72 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.533 1.146 . . . . 0.0 109.253 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 32.9 t-20 -42.94 -48.07 5.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.35 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 106' ' ' ASN . . . . . 0.645 ' HB3' HG21 ' A' ' 30' ' ' THR . 1.0 OUTLIER -47.01 -58.67 3.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.452 1.095 . . . . 0.0 109.267 179.984 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 107' ' ' PHE . . . . . . . . . . . . . 6.5 t80 -51.66 -43.58 62.74 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.544 1.153 . . . . 0.0 110.987 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 108' ' ' GLN . . . . . 0.432 ' O ' ' N ' ' A' ' 111' ' ' GLN . 20.8 mt-30 -57.76 -65.71 0.59 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.527 1.142 . . . . 0.0 110.316 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -46.89 -25.32 0.75 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.307 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 110' ' ' VAL . . . . . 0.842 HG22 ' HE2' ' A' ' 34' ' ' LYS . 26.0 t -83.29 -41.83 17.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.476 1.11 . . . . 0.0 109.28 -179.945 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 111' ' ' GLN . . . . . 0.432 ' N ' ' O ' ' A' ' 108' ' ' GLN . 2.1 pt20 -55.72 -38.81 70.24 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 110.294 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.72 -57.24 11.68 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.486 1.116 . . . . 0.0 110.322 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -49.86 -45.48 50.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.12 . . . . 0.0 110.266 -179.946 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 114' ' ' VAL . . . . . 0.842 HG11 HE22 ' A' ' 57' ' ' GLN . 73.8 t -59.96 -56.66 15.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 109.322 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -49.17 -39.0 27.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.13 . . . . 0.0 110.004 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -58.48 -47.72 83.12 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.494 1.121 . . . . 0.0 110.278 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 10.0 mmmt -58.49 -37.22 75.11 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 0.0 109.294 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 3.4 mm-40 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.441 1.088 . . . . 0.0 110.307 -179.972 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . 0.439 ' O ' ' N ' ' A' ' 14' ' ' SER . 28.0 t70 . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' PHE . . . . . 0.877 ' CE1' HD11 ' A' ' 16' ' ' ILE . 27.6 t80 -34.59 -61.64 0.38 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 111.05 179.946 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 18.0 t -50.6 -46.26 57.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 0.0 110.024 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . 0.439 ' N ' ' O ' ' A' ' 11' ' ' ASP . 54.8 m -58.53 -35.5 72.39 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.501 1.126 . . . . 0.0 109.977 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . 0.895 HD12 HD11 ' A' ' 77' ' ' LEU . 20.8 mt -80.0 -34.74 15.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 0.0 109.28 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' ILE . . . . . 0.877 HD11 ' CE1' ' A' ' 12' ' ' PHE . 5.1 mm -54.2 -64.52 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.522 1.139 . . . . 0.0 109.307 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -45.2 -54.87 6.39 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.13 . . . . 0.0 110.351 179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 30.9 m -54.67 -38.67 67.23 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.142 . . . . 0.0 110.353 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' CYS . . . . . 0.734 ' HB3' HD22 ' A' ' 96' ' ' LEU . 23.0 m -65.64 -53.05 46.85 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 108.315 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 31.4 t -56.13 -60.99 2.71 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.511 1.132 . . . . 0.0 110.007 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -45.31 -55.27 6.82 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.476 1.11 . . . . 0.0 111.004 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 22.7 m-20 -49.97 -55.7 13.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 0.762 . . . . 0.0 109.327 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . 0.503 HD11 ' HB2' ' A' ' 100' ' ' PHE . 30.3 mt -43.72 -57.01 0.66 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 109.314 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 69.6 mt-30 -45.31 -61.83 1.51 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 110.288 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' ARG . . . . . 0.438 ' HB3' HD13 ' A' ' 63' ' ' LEU . 1.3 mpt_? -43.29 -58.87 2.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 110.331 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.706 ' HA ' HG23 ' A' ' 60' ' ' THR . 17.4 mt -43.92 -49.36 1.85 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.487 1.117 . . . . 0.0 109.313 179.946 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -69.66 -31.34 69.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.553 1.158 . . . . 0.0 110.032 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' GLN . . . . . 0.435 ' N ' ' O ' ' A' ' 25' ' ' ARG . 10.8 mt-30 -67.04 -65.42 0.68 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.1 . . . . 0.0 110.249 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.558 ' HB3' ' OG1' ' A' ' 60' ' ' THR . . . -48.1 -40.6 23.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.297 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' THR . . . . . 0.883 HG21 ' HB3' ' A' ' 106' ' ' ASN . 2.0 m -61.25 -29.09 69.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.537 1.148 . . . . 0.0 110.399 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . 0.413 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -79.1 -39.29 34.1 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.555 1.159 . . . . 0.0 109.313 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -60.8 -36.27 78.6 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.46 1.1 . . . . 0.0 110.318 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.571 HG22 ' CE ' ' A' ' 37' ' ' MET . 3.7 mt -66.14 -45.92 89.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.452 1.095 . . . . 0.0 109.288 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . 0.816 ' HE2' HG22 ' A' ' 110' ' ' VAL . 21.6 mttm -67.37 -36.2 80.87 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 0.0 109.303 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 3.4 m120 -73.15 -43.11 62.01 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.523 1.14 . . . . 0.0 109.287 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . . . . . . . . . 57.0 mt -75.26 -14.52 60.52 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.498 1.124 . . . . 0.0 109.273 -179.972 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 37' ' ' MET . . . . . 0.571 ' CE ' HG22 ' A' ' 33' ' ' ILE . 4.0 ttm -62.78 -63.67 1.15 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 1.132 . . . . 0.0 111.015 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.511 1.132 . . . . 0.0 109.967 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 52' ' ' ASN . . . . . 0.634 ' O ' HD12 ' A' ' 56' ' ' LEU . 1.9 t-20 . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 53' ' ' LEU . . . . . . . . . . . . . 57.5 mt -47.57 -60.27 2.66 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 109.302 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 54' ' ' GLN . . . . . 0.408 ' O ' ' C ' ' A' ' 55' ' ' GLN . 4.6 mm100 -51.74 -70.14 0.09 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 110.302 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . 0.408 ' C ' ' O ' ' A' ' 54' ' ' GLN . 0.9 OUTLIER -38.24 -50.15 1.42 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.123 . . . . 0.0 110.313 -179.995 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 56' ' ' LEU . . . . . 0.634 HD12 ' O ' ' A' ' 52' ' ' ASN . 2.0 mt -55.35 -51.52 66.51 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.451 1.095 . . . . 0.0 109.296 179.954 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 57' ' ' GLN . . . . . 0.557 HE22 HG11 ' A' ' 114' ' ' VAL . 67.3 mt-30 -52.26 -67.53 0.24 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.466 1.104 . . . . 0.0 110.267 -179.954 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 58' ' ' HIS . . . . . 0.498 ' NE2' ' NE2' ' A' ' 62' ' ' GLN . 6.6 t60 -41.82 -57.52 2.33 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.486 1.117 . . . . 0.0 109.641 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -39.1 -58.18 1.18 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 109.982 179.959 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 60' ' ' THR . . . . . 0.706 HG23 ' HA ' ' A' ' 26' ' ' ILE . 23.7 m -58.35 -45.71 87.66 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.432 1.082 . . . . 0.0 110.422 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -43.76 -62.44 1.1 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.463 1.102 . . . . 0.0 109.323 179.946 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 62' ' ' GLN . . . . . 0.498 ' NE2' ' NE2' ' A' ' 58' ' ' HIS . 1.8 mt-30 -52.52 -58.48 6.64 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 110.262 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 63' ' ' LEU . . . . . 0.438 HD13 ' HB3' ' A' ' 25' ' ' ARG . 9.4 mt -38.89 -54.3 1.65 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.485 1.116 . . . . 0.0 109.307 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -51.68 -57.18 9.94 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 109.324 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 4.1 mtmt -43.71 -45.62 7.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.134 . . . . 0.0 109.29 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -66.86 -50.05 63.76 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.53 1.144 . . . . 0.0 110.34 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 67' ' ' THR . . . . . 0.404 ' HG1' ' H ' ' A' ' 67' ' ' THR . 1.4 m -49.33 -53.0 24.39 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.12 . . . . 0.0 110.396 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 45.1 t30 -56.79 -33.94 67.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 109.293 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 69' ' ' GLU . . . . . 0.4 ' O ' ' CG ' ' A' ' 72' ' ' LYS . 1.1 mt-10 -73.19 -26.06 61.01 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 1.105 . . . . 0.0 110.278 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . 0.409 HD22 ' OE2' ' A' ' 73' ' ' GLU . 78.1 mt -86.85 -36.19 18.6 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 109.275 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 71' ' ' LEU . . . . . 0.414 HD22 ' SD ' ' A' ' 97' ' ' MET . 41.1 mt -63.04 -22.39 66.82 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 109.31 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . 0.434 ' HG3' ' N ' ' A' ' 73' ' ' GLU . 2.9 pttt -88.75 -42.8 11.72 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.535 1.147 . . . . 0.0 109.288 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 73' ' ' GLU . . . . . 0.598 ' HG3' HD13 ' A' ' 15' ' ' ILE . 6.9 pt-20 -68.14 -29.08 67.9 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.411 1.069 . . . . 0.0 110.297 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 74' ' ' LEU . . . . . 0.767 HD13 ' HB2' ' A' ' 93' ' ' LYS . 1.1 mt -55.14 -69.02 0.14 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 0.0 109.325 179.955 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -59.36 -24.59 59.33 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.476 1.11 . . . . 0.0 111.013 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -59.87 -36.49 77.01 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.478 0.752 . . . . 0.0 110.005 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . 0.895 HD11 HD12 ' A' ' 15' ' ' ILE . 51.9 mt -50.06 156.83 1.24 Allowed Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 0.0 109.294 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 168.83 23.95 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.474 1.776 . . . . 0.0 110.964 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 79' ' ' LEU . . . . . 0.407 ' HA ' ' HD3' ' A' ' 80' ' ' PRO . 1.0 OUTLIER -109.56 144.0 28.97 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 109.318 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 80' ' ' PRO . . . . . 0.407 ' HD3' ' HA ' ' A' ' 79' ' ' LEU . 18.4 Cg_endo -74.97 165.14 31.97 Favored 'Trans proline' 0 C--N 1.359 1.113 0 O-C-N 124.496 1.788 . . . . 0.0 111.024 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -67.87 -32.35 72.79 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.558 1.162 . . . . 0.0 109.318 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -84.18 124.39 31.11 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.541 1.151 . . . . 0.0 109.993 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 70.7 m -65.42 -40.78 93.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 110.408 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -44.44 -33.41 1.68 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 109.999 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 51.7 mm-40 -83.6 -44.06 14.99 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.491 1.119 . . . . 0.0 110.283 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 69.3 mt-30 -43.58 -50.29 7.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.509 1.131 . . . . 0.0 110.307 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 87' ' ' ARG . . . . . 0.432 ' C ' ' N ' ' A' ' 89' ' ' GLN . 0.2 OUTLIER -67.63 -60.56 2.45 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.554 1.159 . . . . 0.0 110.318 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 74.8 mm-40 -40.92 -28.41 0.08 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 110.282 180.0 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 89' ' ' GLN . . . . . 0.432 ' N ' ' C ' ' A' ' 87' ' ' ARG . 3.1 mt-30 -74.96 -70.36 0.42 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 110.347 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 90' ' ' ARG . . . . . 0.419 ' O ' ' CG ' ' A' ' 94' ' ' GLU . 0.4 OUTLIER -51.9 -34.71 42.52 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 110.323 179.922 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . 0.404 HD23 ' HA ' ' A' ' 91' ' ' LEU . 34.2 mt -54.52 -40.49 68.67 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.136 . . . . 0.0 109.35 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 13.9 mm100 -70.47 -68.12 0.45 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.54 1.15 . . . . 0.0 110.314 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 93' ' ' LYS . . . . . 0.767 ' HB2' HD13 ' A' ' 74' ' ' LEU . 1.4 pttm -46.57 -40.23 12.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.127 . . . . 0.0 109.305 179.967 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 94' ' ' GLU . . . . . 0.419 ' CG ' ' O ' ' A' ' 90' ' ' ARG . 7.8 mm-40 -49.42 -57.5 6.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.475 1.11 . . . . 0.0 110.269 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 4.6 mpt_? -58.0 -42.06 84.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 110.372 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 96' ' ' LEU . . . . . 0.734 HD22 ' HB3' ' A' ' 19' ' ' CYS . 0.9 OUTLIER -55.48 -45.41 76.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.271 179.989 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 97' ' ' MET . . . . . 0.414 ' SD ' HD22 ' A' ' 71' ' ' LEU . 51.6 mmm -57.81 -47.19 83.31 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.533 1.146 . . . . 0.0 111.038 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -69.67 -47.27 63.88 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.122 . . . . 0.0 109.29 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -58.22 -55.0 40.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.54 1.15 . . . . 0.0 109.283 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 100' ' ' PHE . . . . . 0.503 ' HB2' HD11 ' A' ' 23' ' ' ILE . 26.6 t80 -49.66 -33.9 16.87 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.134 . . . . 0.0 110.989 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -68.1 -57.2 6.47 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.467 1.104 . . . . 0.0 110.03 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -46.94 -43.27 18.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.466 1.104 . . . . 0.0 109.275 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -70.54 -36.37 73.65 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.458 1.099 . . . . 0.0 109.311 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 10.2 tp -63.5 -61.46 2.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 0.0 109.287 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 20.8 t-20 -41.31 -47.2 3.43 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 109.318 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 106' ' ' ASN . . . . . 0.883 ' HB3' HG21 ' A' ' 30' ' ' THR . 0.8 OUTLIER -48.14 -61.11 2.15 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 109.286 -179.999 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 107' ' ' PHE . . . . . 0.419 ' O ' ' N ' ' A' ' 111' ' ' GLN . 6.3 t80 -49.08 -47.29 45.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 111.018 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 108' ' ' GLN . . . . . 0.401 ' O ' ' N ' ' A' ' 111' ' ' GLN . 13.0 mt-30 -55.79 -61.23 2.5 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 0.0 110.335 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -52.37 -21.56 3.72 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.54 1.15 . . . . 0.0 109.3 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 110' ' ' VAL . . . . . 0.867 ' O ' HG23 ' A' ' 114' ' ' VAL . 55.3 t -88.78 -31.44 5.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.528 1.143 . . . . 0.0 109.322 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 111' ' ' GLN . . . . . 0.419 ' N ' ' O ' ' A' ' 107' ' ' PHE . 1.0 OUTLIER -70.67 -34.57 72.14 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 110.275 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -78.62 -30.54 46.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.474 1.109 . . . . 0.0 110.289 -179.966 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.25 -31.87 43.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 110.272 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 114' ' ' VAL . . . . . 0.867 HG23 ' O ' ' A' ' 110' ' ' VAL . 41.2 t -67.3 -52.81 38.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.491 1.12 . . . . 0.0 109.303 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 6.5 m -51.48 -50.64 59.47 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 109.978 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 10.3 mt-10 -50.74 -40.12 53.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 110.267 -179.949 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.58 -58.95 6.09 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.425 1.078 . . . . 0.0 109.32 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 3.9 mm-40 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 110.271 -179.986 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . 0.444 ' O ' ' N ' ' A' ' 14' ' ' SER . 19.6 m-20 . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' PHE . . . . . 0.705 ' CE2' ' CD2' ' A' ' 74' ' ' LEU . 23.0 t80 -43.97 -48.91 8.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 111.025 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 2.9 t -67.03 -28.58 68.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 110.011 179.928 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . 0.444 ' N ' ' O ' ' A' ' 11' ' ' ASP . 49.6 m -77.35 -36.66 53.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.541 1.151 . . . . 0.0 109.974 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . 0.906 HD12 HD11 ' A' ' 77' ' ' LEU . 47.5 mt -75.46 -39.79 41.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 0.0 109.324 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' ILE . . . . . 0.823 HD13 HD11 ' A' ' 96' ' ' LEU . 0.8 OUTLIER -64.76 -62.19 1.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.128 . . . . 0.0 109.295 -179.974 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' GLN . . . . . 0.473 ' CG ' ' N ' ' A' ' 18' ' ' THR . 9.7 pt20 -42.45 -45.27 4.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 110.293 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' THR . . . . . 0.473 ' N ' ' CG ' ' A' ' 17' ' ' GLN . 48.3 m -62.54 -37.4 85.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.461 1.101 . . . . 0.0 110.392 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' CYS . . . . . 0.457 ' N ' ' O ' ' A' ' 16' ' ' ILE . 19.6 m -68.74 -59.82 2.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.446 1.091 . . . . 0.0 108.294 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 7.1 t -45.77 -36.93 5.48 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 0.0 109.99 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -70.59 -54.96 9.1 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.474 1.109 . . . . 0.0 111.007 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 64.7 m-20 -50.97 -56.15 13.85 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.464 0.743 . . . . 0.0 109.259 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 43.5 mt -40.0 -60.28 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 109.316 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -42.45 -61.72 1.14 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.511 1.132 . . . . 0.0 110.306 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -46.66 -55.59 7.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 110.305 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.794 ' HA ' HG23 ' A' ' 60' ' ' THR . 18.5 mt -43.43 -50.87 1.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 0.0 109.315 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -67.98 -35.04 77.69 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 0.0 110.013 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' GLN . . . . . 0.419 ' O ' ' N ' ' A' ' 31' ' ' ALA . 14.9 mt-30 -61.59 -65.12 0.74 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 110.293 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.476 ' O ' HD12 ' A' ' 33' ' ' ILE . . . -48.11 -40.72 24.39 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 109.305 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' THR . . . . . 0.725 HG23 HG21 ' A' ' 110' ' ' VAL . 1.8 m -60.97 -28.68 69.17 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.54 1.15 . . . . 0.0 110.425 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . 0.419 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -79.05 -38.86 35.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 0.0 109.278 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 32' ' ' GLN . . . . . 0.452 ' HB2' HD22 ' A' ' 56' ' ' LEU . 0.2 OUTLIER -59.98 -38.09 81.53 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.552 1.157 . . . . 0.0 110.35 179.978 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.571 HG22 ' CE ' ' A' ' 37' ' ' MET . 2.6 mt -65.13 -47.12 88.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 109.324 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . 0.757 ' HE2' HG22 ' A' ' 110' ' ' VAL . 22.0 mttm -67.38 -34.25 76.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.14 . . . . 0.0 109.321 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 35.0 t-20 -73.89 -39.18 64.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.267 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . . . . . . . . . 40.0 mt -78.52 -23.69 46.15 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.533 1.146 . . . . 0.0 109.237 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 37' ' ' MET . . . . . 0.571 ' CE ' HG22 ' A' ' 33' ' ' ILE . 3.5 ttm -54.68 -50.03 69.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 110.965 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.494 1.121 . . . . 0.0 109.975 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 52' ' ' ASN . . . . . 0.422 ' O ' HD12 ' A' ' 56' ' ' LEU . 5.4 t-20 . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 53' ' ' LEU . . . . . . . . . . . . . 27.5 mt -51.98 -61.02 2.52 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 109.303 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -48.02 -62.95 1.21 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 110.32 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -43.34 -50.96 6.6 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.471 1.107 . . . . 0.0 110.306 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 56' ' ' LEU . . . . . 0.452 HD22 ' HB2' ' A' ' 32' ' ' GLN . 3.5 mt -52.1 -56.35 14.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.317 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 57.2 mt-30 -45.41 -64.43 0.72 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.122 . . . . 0.0 110.283 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 58' ' ' HIS . . . . . 0.434 ' O ' ' N ' ' A' ' 61' ' ' ASN . 6.8 t60 -51.58 -51.79 52.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 109.611 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -39.97 -46.12 2.01 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 109.959 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 60' ' ' THR . . . . . 0.794 HG23 ' HA ' ' A' ' 26' ' ' ILE . 92.0 m -74.5 -38.0 62.98 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.535 1.147 . . . . 0.0 110.413 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 61' ' ' ASN . . . . . 0.434 ' N ' ' O ' ' A' ' 58' ' ' HIS . 25.7 t30 -50.4 -53.94 25.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.32 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 62' ' ' GLN . . . . . 0.409 ' O ' ' C ' ' A' ' 63' ' ' LEU . 17.8 mm-40 -57.74 -61.18 2.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 110.293 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 63' ' ' LEU . . . . . 0.409 ' C ' ' O ' ' A' ' 62' ' ' GLN . 4.5 mt -38.98 -61.49 0.74 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.556 1.16 . . . . 0.0 109.331 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -42.09 -56.77 2.72 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.463 1.102 . . . . 0.0 109.319 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.76 -50.08 4.31 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.541 1.15 . . . . 0.0 109.29 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 2.3 mt-10 -61.11 -47.09 87.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 110.287 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 67' ' ' THR . . . . . 0.596 HG21 ' CD1' ' A' ' 100' ' ' PHE . 1.3 m -47.54 -57.37 5.49 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 110.373 -179.928 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 49.8 t-20 -49.21 -51.72 31.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.268 179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 6.2 mt-10 -55.15 -45.34 75.66 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.445 1.091 . . . . 0.0 110.263 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . 0.521 HD22 HG23 ' A' ' 15' ' ' ILE . 81.4 mt -60.83 -49.59 76.85 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.114 . . . . 0.0 109.333 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 33.5 mt -53.13 -34.86 58.61 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.525 1.141 . . . . 0.0 109.336 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 4.2 mtpm? -64.39 -45.54 87.21 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.312 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 73' ' ' GLU . . . . . 0.497 ' HB2' HD13 ' A' ' 15' ' ' ILE . 13.7 mt-10 -60.23 -51.5 69.29 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.468 1.105 . . . . 0.0 110.298 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 74' ' ' LEU . . . . . 0.77 HD11 HG12 ' A' ' 16' ' ' ILE . 1.7 mt -41.31 -63.06 0.74 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 0.0 109.331 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -61.28 -25.37 64.64 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.525 1.141 . . . . 0.0 111.0 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 76' ' ' SER . . . . . 0.427 ' N ' ' O ' ' A' ' 73' ' ' GLU . 0.3 OUTLIER -69.45 -40.72 77.02 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.54 0.788 . . . . 0.0 109.991 179.977 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . 0.906 HD11 HD12 ' A' ' 15' ' ' ILE . 59.4 mt -50.45 154.02 2.39 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 109.328 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 -163.29 0.18 Allowed 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.5 1.79 . . . . 0.0 111.006 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.5 mt -131.64 149.28 73.02 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 0.0 109.346 179.919 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.97 161.65 38.51 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.511 1.795 . . . . 0.0 111.026 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -66.61 -29.98 70.15 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 109.294 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -87.94 151.44 22.81 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 0.0 109.973 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 10.2 m -84.77 -41.56 16.03 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.537 1.148 . . . . 0.0 110.406 180.0 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -44.38 -34.23 1.93 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.132 . . . . 0.0 109.976 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 57.0 mm-40 -84.08 -39.76 19.14 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.555 1.159 . . . . 0.0 110.31 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 58.0 mt-30 -52.17 -40.71 61.85 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.463 1.102 . . . . 0.0 110.275 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.46 -57.88 4.32 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.126 . . . . 0.0 110.281 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 10.2 mm-40 -50.17 -28.09 6.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 110.295 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 19.0 mt-30 -73.28 -64.25 1.02 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 110.317 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 1.2 ptm180 -59.13 -36.84 75.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 0.0 110.282 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 36.9 mt -55.6 -53.39 57.1 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.279 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 19.6 mm100 -56.92 -45.06 82.96 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 110.309 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 93' ' ' LYS . . . . . 0.676 ' HG3' HD13 ' A' ' 74' ' ' LEU . 0.7 OUTLIER -57.59 -58.42 8.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.472 1.108 . . . . 0.0 109.285 -179.992 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 6.0 mm-40 -41.11 -52.05 3.31 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 110.277 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -61.08 -47.19 87.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.556 1.16 . . . . 0.0 110.299 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 96' ' ' LEU . . . . . 0.823 HD11 HD13 ' A' ' 16' ' ' ILE . 51.8 mt -48.3 -47.43 36.61 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.48 1.112 . . . . 0.0 109.336 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 1.9 mtp -59.55 -58.6 7.88 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.462 1.101 . . . . 0.0 110.976 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -55.79 -53.2 59.55 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.46 1.1 . . . . 0.0 109.286 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 12.7 m-20 -51.66 -54.74 24.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 109.306 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 100' ' ' PHE . . . . . 0.596 ' CD1' HG21 ' A' ' 67' ' ' THR . 21.0 t80 -54.77 -41.22 70.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 110.988 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 101' ' ' SER . . . . . 0.421 ' O ' ' N ' ' A' ' 104' ' ' LEU . 0.1 OUTLIER -61.69 -55.53 29.44 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.522 1.139 . . . . 0.0 110.009 179.977 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -48.57 -35.98 14.56 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.45 1.094 . . . . 0.0 109.312 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -77.51 -32.21 53.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.448 1.092 . . . . 0.0 109.342 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . 0.421 ' N ' ' O ' ' A' ' 101' ' ' SER . 10.8 tp -69.39 -62.79 1.24 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.502 1.126 . . . . 0.0 109.284 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 66.3 t30 -43.11 -43.46 4.48 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 109.257 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 106' ' ' ASN . . . . . 0.573 ' HB3' HG21 ' A' ' 30' ' ' THR . 1.1 t-20 -51.63 -53.59 36.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 109.308 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 107' ' ' PHE . . . . . . . . . . . . . 6.6 t80 -55.86 -43.62 77.3 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 111.005 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 108' ' ' GLN . . . . . 0.42 ' O ' ' N ' ' A' ' 111' ' ' GLN . 26.9 mt-30 -57.72 -65.02 0.7 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.453 1.095 . . . . 0.0 110.316 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -47.12 -25.13 0.8 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.466 1.103 . . . . 0.0 109.318 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 110' ' ' VAL . . . . . 0.757 HG22 ' HE2' ' A' ' 34' ' ' LYS . 16.9 t -83.53 -41.79 17.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.554 1.159 . . . . 0.0 109.294 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 111' ' ' GLN . . . . . 0.42 ' N ' ' O ' ' A' ' 108' ' ' GLN . 2.1 pt20 -55.13 -38.47 68.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 110.317 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 1.4 tmt_? -65.22 -62.64 1.42 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 110.289 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -43.15 -47.58 6.22 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.545 1.153 . . . . 0.0 110.28 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 114' ' ' VAL . . . . . . . . . . . . . 38.7 t -55.56 -50.04 69.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.521 1.138 . . . . 0.0 109.263 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 6.6 m -51.2 -49.03 61.79 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 109.996 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -53.76 -43.56 69.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 110.287 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.62 -52.33 65.28 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 109.274 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 11.1 mm-40 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.46 1.1 . . . . 0.0 110.355 179.953 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 3.9 m-20 . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 109.297 -0.631 . . . . 0.0 109.297 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' PHE . . . . . 0.63 ' CE1' HD11 ' A' ' 16' ' ' ILE . 31.9 t80 -43.86 -48.62 8.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.458 1.099 . . . . 0.0 111.029 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -65.22 -33.68 76.56 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 109.993 179.958 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 40.3 m -72.2 -39.12 68.82 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.508 1.13 . . . . 0.0 110.034 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . 0.755 HD12 HD11 ' A' ' 77' ' ' LEU . 43.0 mt -73.89 -45.07 50.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.467 1.105 . . . . 0.0 109.281 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' ILE . . . . . 0.747 HG12 HD11 ' A' ' 74' ' ' LEU . 0.4 OUTLIER -50.08 -65.96 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 0.0 109.296 179.99 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' GLN . . . . . 0.404 ' C ' ' O ' ' A' ' 16' ' ' ILE . 43.5 mt-30 -38.66 -53.46 1.62 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 110.313 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 28.2 m -56.51 -42.33 78.18 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.132 . . . . 0.0 110.378 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' CYS . . . . . 0.451 ' N ' ' O ' ' A' ' 16' ' ' ILE . 54.1 m -61.19 -57.68 11.44 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.549 1.155 . . . . 0.0 108.325 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 5.1 t -50.44 -55.07 17.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 109.984 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -52.11 -55.19 22.64 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.431 1.082 . . . . 0.0 110.961 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 71.8 m-20 -47.33 -52.37 16.63 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.492 0.76 . . . . 0.0 109.271 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 47.5 mt -47.48 -55.5 2.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.505 1.128 . . . . 0.0 109.295 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 73.6 mm-40 -47.44 -60.94 2.16 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.433 1.083 . . . . 0.0 110.291 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' ARG . . . . . 0.406 ' O ' ' N ' ' A' ' 28' ' ' GLN . 3.4 mpt_? -47.92 -55.31 10.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 110.277 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.823 ' HA ' HG23 ' A' ' 60' ' ' THR . 81.2 mt -44.3 -48.94 2.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.14 . . . . 0.0 109.321 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -69.76 -33.22 72.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.448 1.093 . . . . 0.0 109.991 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' GLN . . . . . 0.406 ' N ' ' O ' ' A' ' 25' ' ' ARG . 6.7 mt-30 -61.96 -64.48 0.92 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 110.287 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.639 ' O ' HD12 ' A' ' 33' ' ' ILE . . . -48.7 -39.97 26.56 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.522 1.139 . . . . 0.0 109.296 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' THR . . . . . 0.808 HG23 HG21 ' A' ' 110' ' ' VAL . 1.8 m -61.97 -28.44 69.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.559 1.162 . . . . 0.0 110.399 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -80.02 -37.91 33.09 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.477 1.111 . . . . 0.0 109.304 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 32' ' ' GLN . . . . . 0.676 ' HB3' HD13 ' A' ' 56' ' ' LEU . 0.4 OUTLIER -62.48 -36.42 82.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 0.0 110.291 179.971 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.705 HG22 ' CE ' ' A' ' 37' ' ' MET . 2.8 mt -67.14 -45.17 87.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . 0.623 ' HE2' HG22 ' A' ' 110' ' ' VAL . 18.8 mttm -68.27 -31.55 71.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.11 . . . . 0.0 109.307 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 39.9 t-20 -78.28 -41.26 34.46 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 1.15 . . . . 0.0 109.354 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.55 ' HB2' HD21 ' A' ' 53' ' ' LEU . 37.3 mt -77.0 -14.69 59.81 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.328 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 37' ' ' MET . . . . . 0.705 ' CE ' HG22 ' A' ' 33' ' ' ILE . 3.5 ttm -62.17 -69.63 0.24 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.466 1.104 . . . . 0.0 110.995 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 0.0 110.034 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 52' ' ' ASN . . . . . 0.485 ' O ' ' N ' ' A' ' 56' ' ' LEU . 1.2 m-20 . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 53' ' ' LEU . . . . . 0.55 HD21 ' HB2' ' A' ' 36' ' ' LEU . 47.4 mt -39.92 -49.83 2.46 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 109.333 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 70.2 mt-30 -70.27 -36.76 74.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 110.302 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . 0.462 ' N ' ' O ' ' A' ' 52' ' ' ASN . 1.0 OUTLIER -70.72 -17.25 62.82 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.119 . . . . 0.0 110.288 -179.969 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 56' ' ' LEU . . . . . 0.676 HD13 ' HB3' ' A' ' 32' ' ' GLN . 8.5 mt -93.4 -29.94 15.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.551 1.157 . . . . 0.0 109.315 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 57' ' ' GLN . . . . . 0.721 HE22 HG11 ' A' ' 114' ' ' VAL . 69.8 mt-30 -71.84 -58.93 3.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 110.319 179.944 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 37.8 t60 -49.43 -55.43 13.14 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.495 1.122 . . . . 0.0 109.603 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -43.21 -55.21 4.08 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 110.012 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 60' ' ' THR . . . . . 0.823 HG23 ' HA ' ' A' ' 26' ' ' ILE . 52.1 m -62.95 -49.76 73.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 110.394 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -41.69 -57.66 2.23 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.493 1.12 . . . . 0.0 109.32 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 62' ' ' GLN . . . . . 0.435 ' O ' ' N ' ' A' ' 65' ' ' LYS . 27.1 mm-40 -59.76 -56.32 23.31 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.553 1.158 . . . . 0.0 110.31 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 63' ' ' LEU . . . . . 0.425 ' C ' ' O ' ' A' ' 62' ' ' GLN . 5.7 mt -38.18 -46.04 1.01 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 109.326 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -63.72 -50.96 67.1 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.112 . . . . 0.0 109.325 179.946 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . 0.435 ' N ' ' O ' ' A' ' 62' ' ' GLN . 46.8 mttt -50.3 -29.44 9.77 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 109.27 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 8.8 mt-10 -80.14 -53.9 6.26 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 0.0 110.285 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 1.7 m -47.86 -40.61 21.93 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.49 1.119 . . . . 0.0 110.393 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 31.8 t30 -64.45 -44.47 91.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 109.318 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -64.14 -39.47 94.08 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.449 1.093 . . . . 0.0 110.28 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 72.8 mt -70.75 -49.81 42.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.482 1.114 . . . . 0.0 109.286 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 63.1 mt -53.69 -20.49 5.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.339 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 6.4 mtpm? -90.06 -33.73 16.2 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.108 . . . . 0.0 109.294 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 73' ' ' GLU . . . . . 0.433 ' HG3' HD13 ' A' ' 15' ' ' ILE . 5.4 pt-20 -79.93 -30.48 39.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.553 1.158 . . . . 0.0 110.255 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 74' ' ' LEU . . . . . 0.747 HD11 HG12 ' A' ' 16' ' ' ILE . 0.4 OUTLIER -58.87 -68.16 0.29 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.485 1.116 . . . . 0.0 109.237 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -53.11 -27.81 31.86 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.493 1.12 . . . . 0.0 110.994 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -58.13 -44.73 87.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 0.781 . . . . 0.0 110.003 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . 0.755 HD11 HD12 ' A' ' 15' ' ' ILE . 56.2 mt -41.87 156.83 0.22 Allowed Pre-proline 0 C--N 1.326 -0.443 0 O-C-N 124.479 1.112 . . . . 0.0 109.311 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 78' ' ' PRO . . . . . 0.707 ' C ' HD23 ' A' ' 79' ' ' LEU . 18.3 Cg_endo -75.02 172.66 15.93 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.501 1.79 . . . . 0.0 110.979 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 79' ' ' LEU . . . . . 0.766 ' N ' HD23 ' A' ' 79' ' ' LEU . 0.2 OUTLIER -105.15 150.13 38.46 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.104 . . . . 0.0 109.335 -179.983 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 166.59 28.88 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.504 1.792 . . . . 0.0 110.999 -179.96 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.99 -32.73 73.33 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.125 . . . . 0.0 109.295 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 2.2 m -81.43 139.86 35.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 110.026 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 34.7 m -82.51 -14.58 54.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.55 1.156 . . . . 0.0 110.428 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 33.2 t -69.62 -39.28 77.28 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.457 1.098 . . . . 0.0 110.003 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 62.3 mm-40 -78.74 -28.38 44.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 110.319 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 43.9 mt-30 -53.36 -60.44 3.3 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.544 1.152 . . . . 0.0 110.291 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 87' ' ' ARG . . . . . 0.408 ' CG ' ' N ' ' A' ' 88' ' ' GLN . 10.9 ptm180 -61.1 -47.23 87.27 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.432 1.083 . . . . 0.0 110.285 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 88' ' ' GLN . . . . . 0.408 ' N ' ' CG ' ' A' ' 87' ' ' ARG . 60.8 mm-40 -55.41 -25.09 33.83 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.498 1.124 . . . . 0.0 110.318 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 3.2 mt-30 -75.72 -61.39 1.94 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.496 1.122 . . . . 0.0 110.287 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 9.1 ptm180 -59.83 -35.9 75.69 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 110.281 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 35.6 mt -56.27 -53.48 56.73 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 109.29 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 92' ' ' GLN . . . . . 0.564 ' O ' HD12 ' A' ' 96' ' ' LEU . 12.5 mm100 -54.61 -57.3 11.99 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.493 1.121 . . . . 0.0 110.287 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 93' ' ' LYS . . . . . 0.461 ' HG3' HD13 ' A' ' 74' ' ' LEU . 0.2 OUTLIER -52.58 -57.99 8.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.429 1.081 . . . . 0.0 109.276 179.983 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 5.4 mm-40 -41.42 -52.62 3.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 0.0 110.273 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.13 -44.13 97.81 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.527 1.142 . . . . 0.0 110.262 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 96' ' ' LEU . . . . . 0.564 HD12 ' O ' ' A' ' 92' ' ' GLN . 1.3 mt -61.08 -34.88 75.61 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.524 1.14 . . . . 0.0 109.318 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 8.3 mtp -69.21 -37.74 78.22 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.489 1.118 . . . . 0.0 111.015 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -76.71 -51.49 11.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.533 1.145 . . . . 0.0 109.289 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -55.51 -39.11 70.07 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.147 . . . . 0.0 109.303 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 26.9 t80 -63.65 -36.19 83.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.091 . . . . 0.0 111.032 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 101' ' ' SER . . . . . 0.428 ' O ' ' N ' ' A' ' 104' ' ' LEU . 0.1 OUTLIER -62.11 -56.27 20.52 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.144 . . . . 0.0 109.981 179.982 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -48.83 -40.25 28.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.354 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -73.44 -28.69 62.11 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 109.277 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . 0.428 ' N ' ' O ' ' A' ' 101' ' ' SER . 11.1 tp -71.72 -64.16 0.98 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 0.0 109.298 179.96 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 33.8 t-20 -43.23 -43.27 4.68 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.539 1.149 . . . . 0.0 109.341 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 106' ' ' ASN . . . . . 0.652 ' HB3' HG21 ' A' ' 30' ' ' THR . 1.3 m-80 -51.2 -52.05 48.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 109.305 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 107' ' ' PHE . . . . . 0.466 ' O ' ' N ' ' A' ' 111' ' ' GLN . 7.2 t80 -57.39 -48.79 78.14 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.144 . . . . 0.0 110.998 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 10.9 mt-30 -54.74 -57.68 10.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.453 1.095 . . . . 0.0 110.351 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -54.41 -23.27 15.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.127 . . . . 0.0 109.311 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 110' ' ' VAL . . . . . 0.808 HG21 HG23 ' A' ' 30' ' ' THR . 36.6 t -87.59 -34.28 7.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 0.0 109.342 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 111' ' ' GLN . . . . . 0.466 ' N ' ' O ' ' A' ' 107' ' ' PHE . 0.0 OUTLIER -71.14 -33.12 69.77 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.529 1.143 . . . . 0.0 110.342 179.963 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 112' ' ' ARG . . . . . 0.403 ' HG3' ' N ' ' A' ' 113' ' ' ARG . 0.0 OUTLIER -80.07 -28.5 39.16 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.131 . . . . 0.0 110.298 179.967 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 113' ' ' ARG . . . . . 0.403 ' N ' ' HG3' ' A' ' 112' ' ' ARG . 0.0 OUTLIER -80.93 -21.52 40.4 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.129 . . . . 0.0 110.308 179.996 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 114' ' ' VAL . . . . . 0.763 HG23 ' O ' ' A' ' 110' ' ' VAL . 39.8 t -81.42 -44.03 20.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.317 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 6.8 m -61.13 -45.65 93.81 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.125 . . . . 0.0 109.973 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -57.3 -38.21 73.65 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 110.24 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 9.0 mmpt? -62.28 -49.55 75.24 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.503 1.127 . . . . 0.0 109.269 -179.953 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 3.5 mm-40 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 110.291 -179.999 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . 0.409 ' O ' ' N ' ' A' ' 14' ' ' SER . 17.6 t70 . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.325 -0.621 . . . . 0.0 109.325 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' PHE . . . . . 0.867 ' CE1' HD11 ' A' ' 16' ' ' ILE . 16.3 t80 -39.05 -58.39 1.14 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.436 1.085 . . . . 0.0 111.002 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 1.4 m -54.25 -40.95 68.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 110.022 179.95 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . 0.409 ' N ' ' O ' ' A' ' 11' ' ' ASP . 66.6 m -63.21 -30.35 71.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.116 . . . . 0.0 109.968 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . 0.585 HD12 HD11 ' A' ' 77' ' ' LEU . 31.9 mt -84.49 -36.55 11.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.573 1.171 . . . . 0.0 109.304 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' ILE . . . . . 0.867 HD11 ' CE1' ' A' ' 12' ' ' PHE . 2.7 mm -54.56 -67.68 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 0.0 109.276 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -39.24 -58.38 1.19 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.498 1.124 . . . . 0.0 110.289 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 95.3 m -53.3 -41.36 65.55 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.099 . . . . 0.0 110.394 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' CYS . . . . . 0.404 ' N ' ' O ' ' A' ' 16' ' ' ILE . 44.1 m -64.62 -54.99 23.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.548 1.155 . . . . 0.0 108.319 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 29.0 p -54.89 -51.08 67.12 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.116 . . . . 0.0 110.015 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -54.46 -52.63 43.54 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.515 1.134 . . . . 0.0 110.999 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 87.2 m-20 -49.19 -51.7 31.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 0.767 . . . . 0.0 109.275 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . 0.576 ' HA ' HD12 ' A' ' 26' ' ' ILE . 31.0 mt -47.12 -54.5 2.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 109.269 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 8.7 mt-30 -49.3 -60.37 2.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 110.265 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -45.24 -49.67 12.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 110.337 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.688 ' HA ' HG23 ' A' ' 60' ' ' THR . 66.0 mt -50.23 -58.53 1.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.562 1.163 . . . . 0.0 109.295 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -61.73 -31.94 72.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 109.97 -179.936 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 2.8 mt-30 -64.79 -65.03 0.73 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.117 . . . . 0.0 110.346 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.591 ' HB3' ' OG1' ' A' ' 60' ' ' THR . . . -50.19 -37.29 34.36 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.491 1.12 . . . . 0.0 109.321 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' THR . . . . . 0.784 HG21 ' HB3' ' A' ' 106' ' ' ASN . 1.4 m -64.65 -27.59 69.03 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 110.418 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -75.17 -42.73 55.27 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.535 1.147 . . . . 0.0 109.32 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 32' ' ' GLN . . . . . 0.605 ' HB3' HD13 ' A' ' 56' ' ' LEU . 0.7 OUTLIER -60.45 -50.41 73.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.099 . . . . 0.0 110.303 179.983 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.595 HG22 ' CE ' ' A' ' 37' ' ' MET . 6.1 mt -48.31 -39.11 9.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.45 1.094 . . . . 0.0 109.287 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . 0.802 ' HE2' HG22 ' A' ' 110' ' ' VAL . 14.9 mttm -74.13 -29.65 61.91 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.547 1.154 . . . . 0.0 109.312 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . 0.448 ' N ' ' O ' ' A' ' 32' ' ' GLN . 1.0 OUTLIER -76.57 -43.65 38.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.122 . . . . 0.0 109.265 179.996 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.545 HD11 HE21 ' A' ' 32' ' ' GLN . 8.8 mt -75.46 -13.99 60.41 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 37' ' ' MET . . . . . 0.595 ' CE ' HG22 ' A' ' 33' ' ' ILE . 4.2 ttm -63.94 -60.78 2.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 110.984 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 83.3 p . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 0.0 109.981 -179.973 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 52' ' ' ASN . . . . . 0.466 ' O ' ' N ' ' A' ' 56' ' ' LEU . 1.6 m-20 . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 53' ' ' LEU . . . . . 0.421 ' CD2' ' HB2' ' A' ' 36' ' ' LEU . 37.2 mt -43.54 -48.85 7.51 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 109.279 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 6.0 mt-30 -70.81 -33.57 70.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.448 1.092 . . . . 0.0 110.323 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -74.55 -14.88 60.85 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 110.285 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 56' ' ' LEU . . . . . 0.605 HD13 ' HB3' ' A' ' 32' ' ' GLN . 11.0 mt -94.78 -34.25 12.57 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 109.289 -179.952 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 64.6 mt-30 -74.99 -49.3 20.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 110.314 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 8.5 t60 -57.98 -58.59 7.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 109.596 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -41.53 -49.25 4.03 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.983 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 60' ' ' THR . . . . . 0.688 HG23 ' HA ' ' A' ' 26' ' ' ILE . 47.5 m -67.32 -51.53 51.45 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.121 . . . . 0.0 110.394 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 16.8 t-20 -41.35 -53.41 3.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.302 -179.972 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 62' ' ' GLN . . . . . 0.421 ' O ' ' C ' ' A' ' 63' ' ' LEU . 1.8 mm-40 -60.93 -58.71 7.31 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.484 1.115 . . . . 0.0 110.32 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 63' ' ' LEU . . . . . 0.421 ' C ' ' O ' ' A' ' 62' ' ' GLN . 11.6 mt -38.5 -58.61 1.01 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 109.253 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -47.96 -54.93 11.25 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.52 1.138 . . . . 0.0 109.281 -179.948 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -46.35 -50.83 15.88 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.565 1.165 . . . . 0.0 109.331 179.976 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 35.7 mt-10 -59.7 -45.4 92.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.459 1.1 . . . . 0.0 110.324 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 1.3 m -50.17 -56.33 11.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 110.398 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 1.5 t-20 -55.11 -38.16 67.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.527 1.142 . . . . 0.0 109.294 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 29.4 mt-10 -66.5 -39.25 88.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 110.298 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 62.1 mt -75.26 -39.81 59.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 109.31 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 70.4 mt -61.6 -17.97 57.42 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.512 1.132 . . . . 0.0 109.311 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -92.55 -36.31 13.11 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.145 . . . . 0.0 109.246 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 73' ' ' GLU . . . . . 0.55 ' HG3' HD13 ' A' ' 15' ' ' ILE . 5.9 pt-20 -76.12 -23.5 54.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.109 . . . . 0.0 110.302 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 74' ' ' LEU . . . . . 0.618 HD22 ' CE2' ' A' ' 12' ' ' PHE . 1.7 mt -66.67 -64.19 0.91 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 109.262 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -59.02 -22.06 54.34 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.512 1.132 . . . . 0.0 110.95 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -62.91 -42.56 99.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.462 0.742 . . . . 0.0 109.959 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . 0.585 HD11 HD12 ' A' ' 15' ' ' ILE . 59.7 mt -43.14 156.89 0.25 Allowed Pre-proline 0 C--N 1.324 -0.517 0 O-C-N 124.516 1.135 . . . . 0.0 109.293 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 -164.78 0.25 Allowed 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.487 1.783 . . . . 0.0 110.95 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 79' ' ' LEU . . . . . 0.426 ' HA ' ' HD3' ' A' ' 80' ' ' PRO . 1.4 mt -119.28 141.78 31.19 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.458 1.099 . . . . 0.0 109.271 -179.96 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 80' ' ' PRO . . . . . 0.426 ' HD3' ' HA ' ' A' ' 79' ' ' LEU . 18.2 Cg_endo -75.02 152.11 40.26 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.507 1.793 . . . . 0.0 110.996 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 81' ' ' LEU . . . . . 0.681 ' H ' HD22 ' A' ' 81' ' ' LEU . 2.3 mm? -48.06 -37.08 14.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 109.286 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -86.09 149.61 25.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 110.045 179.944 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 22.9 m -87.39 -33.37 19.14 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.126 . . . . 0.0 110.407 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -49.93 -33.58 17.93 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.154 . . . . 0.0 110.033 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 42.2 mm-40 -83.66 -25.7 30.51 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.488 1.118 . . . . 0.0 110.277 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 86' ' ' GLN . . . . . 0.425 ' HG2' ' CD2' ' A' ' 79' ' ' LEU . 64.4 mt-30 -63.84 -35.19 79.83 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.518 1.136 . . . . 0.0 110.342 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -76.71 -58.09 3.48 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.536 1.147 . . . . 0.0 110.279 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 6.4 mt-30 -47.67 -31.43 4.63 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.516 1.135 . . . . 0.0 110.268 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 13.9 mt-30 -65.72 -67.99 0.4 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.49 1.119 . . . . 0.0 110.268 -179.953 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 10.3 ptm180 -58.2 -39.64 79.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 110.304 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . 0.4 HD23 ' HA ' ' A' ' 91' ' ' LEU . 20.2 mt -52.26 -51.89 55.81 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 109.331 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 92' ' ' GLN . . . . . 0.443 ' C ' HD12 ' A' ' 96' ' ' LEU . 14.1 mm100 -56.46 -62.98 1.35 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.5 1.125 . . . . 0.0 110.295 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 3.0 ttpt -45.68 -53.45 9.32 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 109.3 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 22.5 mm-40 -45.1 -52.23 9.36 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.507 1.129 . . . . 0.0 110.32 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 1.2 mmt180 -63.55 -41.93 98.39 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.478 1.111 . . . . 0.0 110.274 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 96' ' ' LEU . . . . . 0.443 HD12 ' C ' ' A' ' 92' ' ' GLN . 1.3 mt -60.18 -43.63 95.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.129 . . . . 0.0 109.262 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 2.2 mtp -60.12 -37.22 79.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.134 . . . . 0.0 111.006 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -78.29 -46.69 19.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.441 1.088 . . . . 0.0 109.306 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 -60.31 -49.05 79.13 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 109.324 179.956 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 100' ' ' PHE . . . . . 0.525 ' HB2' HD11 ' A' ' 23' ' ' ILE . 24.0 t80 -53.62 -30.2 41.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.54 1.15 . . . . 0.0 111.007 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 101' ' ' SER . . . . . 0.423 ' O ' ' N ' ' A' ' 104' ' ' LEU . 0.3 OUTLIER -70.12 -56.09 7.76 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.441 1.088 . . . . 0.0 110.041 179.986 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -45.65 -40.58 9.27 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.534 1.146 . . . . 0.0 109.31 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -72.87 -37.56 67.3 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.127 . . . . 0.0 109.283 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . 0.423 ' N ' ' O ' ' A' ' 101' ' ' SER . 10.8 tp -63.23 -60.01 3.97 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.47 1.106 . . . . 0.0 109.343 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 58.6 t-20 -41.98 -45.04 3.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 109.293 179.964 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 106' ' ' ASN . . . . . 0.784 ' HB3' HG21 ' A' ' 30' ' ' THR . 0.9 OUTLIER -50.78 -62.95 1.3 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 109.3 -179.983 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 107' ' ' PHE . . . . . 0.416 ' O ' ' N ' ' A' ' 111' ' ' GLN . 6.4 t80 -47.11 -48.29 22.99 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.111 . . . . 0.0 111.007 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 15.6 mt-30 -55.34 -58.97 5.52 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.475 1.109 . . . . 0.0 110.296 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -54.22 -20.57 7.17 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.135 . . . . 0.0 109.309 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 110' ' ' VAL . . . . . 0.835 ' O ' HG23 ' A' ' 114' ' ' VAL . 38.5 t -89.75 -31.78 5.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.501 1.126 . . . . 0.0 109.259 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 111' ' ' GLN . . . . . 0.416 ' N ' ' O ' ' A' ' 107' ' ' PHE . 2.4 pt20 -69.11 -35.74 76.77 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 110.307 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -76.25 -32.02 58.63 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.535 1.147 . . . . 0.0 110.292 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -76.25 -24.21 54.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 110.286 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 114' ' ' VAL . . . . . 0.835 HG23 ' O ' ' A' ' 110' ' ' VAL . 39.3 t -74.1 -67.67 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.468 1.105 . . . . 0.0 109.312 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -41.03 -47.65 3.11 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.522 1.139 . . . . 0.0 110.038 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 5.0 mt-10 -54.78 -43.78 73.11 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 0.0 110.312 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 117' ' ' LYS . . . . . 0.435 ' N ' ' O ' ' A' ' 114' ' ' VAL . 7.5 mmmt -58.87 -51.45 69.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.458 1.098 . . . . 0.0 109.26 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 4.7 mm-40 . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.527 1.142 . . . . 0.0 110.293 179.979 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 27.4 t0 . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' PHE . . . . . 0.622 ' CE1' HD11 ' A' ' 16' ' ' ILE . 25.0 t80 -39.5 -54.03 2.0 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.525 1.141 . . . . 0.0 110.972 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' SER . . . . . 0.409 ' O ' ' C ' ' A' ' 14' ' ' SER . 0.4 OUTLIER -57.07 -69.86 0.14 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.538 1.149 . . . . 0.0 110.02 -179.983 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . 0.409 ' C ' ' O ' ' A' ' 13' ' ' SER . 2.0 m -38.82 -46.94 1.34 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.476 1.11 . . . . 0.0 109.977 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . 0.427 ' O ' ' C ' ' A' ' 16' ' ' ILE . 18.9 mt -64.3 -66.3 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.522 1.138 . . . . 0.0 109.267 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' ILE . . . . . 0.871 HD13 HD11 ' A' ' 96' ' ' LEU . 0.7 OUTLIER -38.08 -65.35 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.133 . . . . 0.0 109.29 -179.975 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 38.2 mt-30 -42.51 -47.17 5.06 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 110.306 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 90.5 m -62.08 -41.16 97.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.134 . . . . 0.0 110.409 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 22.1 m -63.22 -50.82 68.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.482 1.114 . . . . 0.0 108.32 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 5.0 t -51.04 -54.64 22.9 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 109.952 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -54.2 -60.51 8.37 Favored Glycine 0 CA--C 1.531 1.064 0 O-C-N 124.499 1.124 . . . . 0.0 110.974 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 80.4 m-20 -43.45 -55.97 3.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 0.764 . . . . 0.0 109.266 -179.958 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . 0.67 ' HA ' HD12 ' A' ' 26' ' ' ILE . 66.4 mt -41.43 -63.08 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.523 1.14 . . . . 0.0 109.291 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 61.3 mt-30 -39.26 -62.61 0.63 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.478 1.111 . . . . 0.0 110.279 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' ARG . . . . . 0.421 ' O ' ' N ' ' A' ' 28' ' ' GLN . 0.0 OUTLIER -46.67 -55.78 7.18 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.145 . . . . 0.0 110.327 179.982 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.811 ' HA ' HG23 ' A' ' 60' ' ' THR . 19.3 mt -43.79 -50.55 1.59 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.464 1.103 . . . . 0.0 109.302 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 1.5 t -68.4 -32.46 72.52 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.475 1.11 . . . . 0.0 110.009 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' GLN . . . . . 0.421 ' N ' ' O ' ' A' ' 25' ' ' ARG . 13.1 mt-30 -65.53 -65.78 0.63 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 0.0 110.263 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.705 ' HB3' ' OG1' ' A' ' 60' ' ' THR . . . -48.15 -40.78 24.87 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.11 . . . . 0.0 109.26 -179.949 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' THR . . . . . 0.858 HG21 ' HB3' ' A' ' 106' ' ' ASN . 1.7 m -61.27 -28.32 69.1 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 110.383 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . 0.414 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -79.4 -39.03 33.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.427 1.08 . . . . 0.0 109.297 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -59.27 -38.13 79.37 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.5 1.125 . . . . 0.0 110.287 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.691 HD12 ' O ' ' A' ' 29' ' ' ALA . 1.8 mt -65.31 -46.49 90.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.499 1.124 . . . . 0.0 109.34 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . 0.8 ' HE2' HG22 ' A' ' 110' ' ' VAL . 21.4 mttm -66.26 -34.39 77.89 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.528 1.142 . . . . 0.0 109.331 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 14.2 m-20 -73.82 -46.4 45.37 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.435 1.084 . . . . 0.0 109.333 179.954 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . . . . . . . . . 41.4 mt -72.88 -13.66 61.32 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.515 1.134 . . . . 0.0 109.317 179.929 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 37' ' ' MET . . . . . 0.51 ' CE ' HG22 ' A' ' 33' ' ' ILE . 2.8 ttm -61.7 -70.05 0.21 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 111.003 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.523 1.14 . . . . 0.0 109.974 -179.968 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 1.9 t-20 . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 53' ' ' LEU . . . . . . . . . . . . . 33.2 mt -41.9 -63.63 0.7 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.475 1.109 . . . . 0.0 109.315 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 54' ' ' GLN . . . . . 0.428 ' O ' ' N ' ' A' ' 57' ' ' GLN . 0.3 OUTLIER -49.39 -68.19 0.2 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 110.285 179.985 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -38.37 -43.48 0.82 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.132 . . . . 0.0 110.286 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 4.4 mt -63.69 -51.45 65.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 0.0 109.288 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 57' ' ' GLN . . . . . 0.474 HE22 HG11 ' A' ' 114' ' ' VAL . 75.3 mt-30 -52.67 -60.07 3.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 110.265 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 84.0 t60 -46.83 -56.21 6.66 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.522 1.139 . . . . 0.0 109.625 -179.958 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 3.5 m -40.13 -60.56 1.03 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.981 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 60' ' ' THR . . . . . 0.811 HG23 ' HA ' ' A' ' 26' ' ' ILE . 40.3 m -60.74 -40.21 91.55 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.478 1.112 . . . . 0.0 110.409 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 19.1 t-20 -47.41 -60.45 2.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.492 1.12 . . . . 0.0 109.273 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 62' ' ' GLN . . . . . 0.411 ' O ' ' C ' ' A' ' 63' ' ' LEU . 3.8 mm-40 -53.8 -60.05 3.82 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 1.115 . . . . 0.0 110.317 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 63' ' ' LEU . . . . . 0.411 ' C ' ' O ' ' A' ' 62' ' ' GLN . 10.5 mt -38.81 -53.26 1.7 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.477 1.11 . . . . 0.0 109.315 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -49.3 -56.96 7.74 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 109.274 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 7.6 mtmt -44.83 -43.05 8.43 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.53 1.144 . . . . 0.0 109.344 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -72.13 -49.8 33.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 110.306 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 2.0 m -47.86 -55.2 10.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.467 1.105 . . . . 0.0 110.429 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 13.5 t-20 -59.34 -50.17 75.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.131 . . . . 0.0 109.284 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 3.8 mm-40 -54.96 -41.85 71.63 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.526 1.141 . . . . 0.0 110.301 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . 0.515 ' CD2' ' OE2' ' A' ' 73' ' ' GLU . 74.5 mt -67.08 -52.47 41.63 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.548 1.155 . . . . 0.0 109.329 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 46.9 mt -50.34 -22.5 1.85 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 109.336 179.959 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 59.9 mttt -80.63 -49.13 11.66 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.449 1.093 . . . . 0.0 109.281 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 73' ' ' GLU . . . . . 0.515 ' OE2' ' CD2' ' A' ' 70' ' ' LEU . 3.3 pt-20 -63.27 -29.11 70.5 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.53 1.144 . . . . 0.0 110.308 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 74' ' ' LEU . . . . . 0.706 HD11 HG12 ' A' ' 16' ' ' ILE . 0.4 OUTLIER -55.15 -70.18 0.11 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.52 1.137 . . . . 0.0 109.304 -179.976 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -53.43 -30.07 40.34 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.473 1.108 . . . . 0.0 110.99 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 9.2 m -57.7 -38.42 75.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.507 0.769 . . . . 0.0 109.988 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 60.0 mt -49.09 156.31 0.98 Allowed Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 109.276 -179.953 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 -166.73 0.36 Allowed 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.45 1.763 . . . . 0.0 110.983 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.5 mt -130.6 149.65 74.11 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.136 . . . . 0.0 109.26 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 165.88 30.33 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.537 1.809 . . . . 0.0 111.013 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -68.36 -32.41 72.48 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.451 1.094 . . . . 0.0 109.309 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -82.35 136.98 34.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 110.019 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 85.3 m -75.84 -37.9 58.57 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.472 1.107 . . . . 0.0 110.41 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 84' ' ' SER . . . . . 0.444 ' O ' ' CG ' ' A' ' 88' ' ' GLN . 0.4 OUTLIER -49.34 -32.36 11.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.45 1.094 . . . . 0.0 110.003 179.956 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 10.4 mm-40 -87.94 -31.27 19.5 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.099 . . . . 0.0 110.305 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 51.3 mt-30 -52.83 -69.75 0.11 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.476 1.11 . . . . 0.0 110.268 -179.972 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 87' ' ' ARG . . . . . 0.493 ' CZ ' ' HB3' ' A' ' 87' ' ' ARG . 4.6 ptp180 -51.34 -46.75 62.77 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.498 1.124 . . . . 0.0 110.284 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 88' ' ' GLN . . . . . 0.444 ' CG ' ' O ' ' A' ' 84' ' ' SER . 61.9 mm-40 -51.97 -32.27 32.81 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.453 1.095 . . . . 0.0 110.314 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 89' ' ' GLN . . . . . 0.532 ' HG2' ' CE2' ' A' ' 12' ' ' PHE . 0.0 OUTLIER -70.92 -67.08 0.53 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 0.0 110.302 -179.997 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -52.99 -36.28 60.16 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.148 . . . . 0.0 110.297 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 62.9 mt -60.04 -46.04 90.82 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 109.238 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -60.04 -45.19 93.63 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 110.311 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 93' ' ' LYS . . . . . 0.444 ' HG3' HD13 ' A' ' 74' ' ' LEU . 6.6 ttpt -62.86 -51.05 68.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.456 1.097 . . . . 0.0 109.265 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 11.4 mm-40 -41.84 -57.05 2.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 0.0 110.328 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 95' ' ' ARG . . . . . 0.401 ' O ' ' OD1' ' A' ' 99' ' ' ASP . 0.6 OUTLIER -58.08 -48.61 79.61 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.521 1.138 . . . . 0.0 110.321 179.93 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 96' ' ' LEU . . . . . 0.871 HD11 HD13 ' A' ' 16' ' ' ILE . 49.4 mt -48.25 -47.34 36.03 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.107 . . . . 0.0 109.312 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 97' ' ' MET . . . . . 0.435 ' HE2' ' HA ' ' A' ' 97' ' ' MET . 0.1 OUTLIER -56.85 -50.33 72.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 110.976 -179.966 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -64.49 -60.56 3.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.276 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 99' ' ' ASP . . . . . 0.401 ' OD1' ' O ' ' A' ' 95' ' ' ARG . 0.9 OUTLIER -40.17 -56.4 1.92 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 109.301 -179.983 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 100' ' ' PHE . . . . . 0.4 ' O ' ' HB3' ' A' ' 103' ' ' ALA . 10.4 t80 -51.17 -55.11 19.57 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.114 . . . . 0.0 111.043 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 101' ' ' SER . . . . . 0.54 ' O ' ' N ' ' A' ' 105' ' ' ASN . 0.0 OUTLIER -44.93 -70.02 0.12 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.54 1.15 . . . . 0.0 110.026 179.977 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 102' ' ' ALA . . . . . 0.474 ' C ' ' O ' ' A' ' 101' ' ' SER . . . -34.97 -40.81 0.12 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 0.0 109.326 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . 0.4 ' HB3' ' O ' ' A' ' 100' ' ' PHE . . . -76.48 -52.76 9.19 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.56 1.162 . . . . 0.0 109.282 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . 0.655 HD13 ' N ' ' A' ' 105' ' ' ASN . 0.2 OUTLIER -56.5 -54.49 45.15 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.477 1.11 . . . . 0.0 109.281 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 105' ' ' ASN . . . . . 0.655 ' N ' HD13 ' A' ' 104' ' ' LEU . 4.0 t-20 -46.45 -44.21 17.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.527 1.142 . . . . 0.0 109.317 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 106' ' ' ASN . . . . . 0.858 ' HB3' HG21 ' A' ' 30' ' ' THR . 1.0 OUTLIER -52.65 -56.15 17.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.243 -179.981 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 107' ' ' PHE . . . . . . . . . . . . . 8.8 t80 -56.04 -35.65 67.14 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.533 1.146 . . . . 0.0 111.008 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 5.3 mm-40 -63.19 -58.08 8.39 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.493 1.121 . . . . 0.0 110.34 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -56.35 -22.2 29.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 0.0 109.281 -179.961 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 110' ' ' VAL . . . . . 0.8 HG22 ' HE2' ' A' ' 34' ' ' LYS . 53.2 t -87.27 -28.36 5.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.491 1.119 . . . . 0.0 109.324 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 1.7 pt20 -72.18 -34.7 68.63 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.147 . . . . 0.0 110.301 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 1.6 ppt_? -81.39 -30.22 33.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.59 1.181 . . . . 0.0 110.337 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -78.47 -19.21 53.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 110.298 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 114' ' ' VAL . . . . . 0.792 HG23 ' O ' ' A' ' 110' ' ' VAL . 17.6 t -81.2 -52.63 13.74 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.44 1.087 . . . . 0.0 109.306 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 4.0 m -47.84 -46.7 31.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 110.016 -179.968 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 1.7 tm-20 -53.31 -55.2 26.67 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.488 1.118 . . . . 0.0 110.31 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -47.88 -40.24 21.05 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.539 1.149 . . . . 0.0 109.256 -179.945 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 4.1 mm-40 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 0.0 110.331 179.98 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . 0.444 ' O ' ' N ' ' A' ' 14' ' ' SER . 13.2 t70 . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.325 -0.621 . . . . 0.0 109.325 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' PHE . . . . . 0.826 ' CE1' HD11 ' A' ' 16' ' ' ILE . 21.9 t80 -34.87 -60.32 0.45 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 110.973 -179.961 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -52.7 -45.65 66.98 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 110.006 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . 0.444 ' N ' ' O ' ' A' ' 11' ' ' ASP . 74.7 m -58.9 -28.59 66.33 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.456 1.098 . . . . 0.0 110.015 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . 0.778 HD12 HD11 ' A' ' 77' ' ' LEU . 19.8 mt -86.45 -33.44 7.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 109.326 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' ILE . . . . . 0.826 HD11 ' CE1' ' A' ' 12' ' ' PHE . 4.1 mm -57.68 -67.69 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.52 1.138 . . . . 0.0 109.299 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' GLN . . . . . 0.4 ' C ' ' O ' ' A' ' 16' ' ' ILE . 0.0 OUTLIER -38.97 -59.45 0.97 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.31 -179.972 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 87.1 m -50.4 -44.51 55.09 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.508 1.13 . . . . 0.0 110.413 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' CYS . . . . . 0.565 ' HB3' HD22 ' A' ' 96' ' ' LEU . 26.4 m -61.2 -50.99 70.88 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.142 . . . . 0.0 108.318 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 4.6 t -56.07 -62.87 1.42 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 110.059 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -46.45 -58.29 5.99 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.458 1.099 . . . . 0.0 111.022 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 87.6 m-20 -42.11 -59.03 1.9 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.548 0.793 . . . . 0.0 109.338 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . 0.687 ' HA ' HD12 ' A' ' 26' ' ' ILE . 60.3 mt -41.81 -60.42 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 0.0 109.332 179.936 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 2.2 mt-30 -41.56 -62.15 0.93 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 110.287 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' ARG . . . . . 0.423 ' O ' ' N ' ' A' ' 28' ' ' GLN . 0.0 OUTLIER -46.98 -56.47 6.35 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.455 1.097 . . . . 0.0 110.291 179.966 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.782 ' HA ' HG23 ' A' ' 60' ' ' THR . 25.7 mt -42.09 -53.38 0.75 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.489 1.118 . . . . 0.0 109.297 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -65.09 -35.49 81.29 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 110.037 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' GLN . . . . . 0.426 ' O ' ' N ' ' A' ' 31' ' ' ALA . 13.1 mt-30 -63.13 -66.36 0.55 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 110.26 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.641 ' HB3' ' OG1' ' A' ' 60' ' ' THR . . . -46.82 -42.01 16.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.332 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' THR . . . . . 0.766 HG21 ' HB3' ' A' ' 106' ' ' ASN . 2.2 m -58.18 -32.33 68.12 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 110.416 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . 0.426 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -73.8 -40.05 63.68 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 109.333 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 32' ' ' GLN . . . . . 0.574 ' HB3' HD13 ' A' ' 56' ' ' LEU . 0.5 OUTLIER -56.85 -44.74 82.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.56 1.163 . . . . 0.0 110.274 -179.96 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.629 HG22 ' CE ' ' A' ' 37' ' ' MET . 2.7 mt -61.47 -43.09 96.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 109.329 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . 0.732 ' HE2' HG21 ' A' ' 110' ' ' VAL . 31.2 mtmt -65.99 -34.65 78.58 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 109.289 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 6.9 m-20 -74.11 -48.04 32.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.123 . . . . 0.0 109.305 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.49 HD13 ' HB3' ' A' ' 52' ' ' ASN . 22.4 mt -70.74 -13.4 62.05 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.529 1.143 . . . . 0.0 109.328 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 37' ' ' MET . . . . . 0.629 ' CE ' HG22 ' A' ' 33' ' ' ILE . 2.6 ttm -62.78 -68.56 0.33 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 110.991 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 38' ' ' SER . . . . . 0.412 ' C ' ' O ' ' A' ' 37' ' ' MET . 0.3 OUTLIER . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.513 1.133 . . . . 0.0 110.015 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 52' ' ' ASN . . . . . 0.49 ' HB3' HD13 ' A' ' 36' ' ' LEU . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 109.284 -0.636 . . . . 0.0 109.284 . . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 53' ' ' LEU . . . . . . . . . . . . . 17.7 mt -50.85 -61.78 2.01 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.122 . . . . 0.0 109.371 179.932 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 24.6 mm100 -47.07 -66.34 0.42 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 110.309 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -40.52 -51.94 2.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.118 . . . . 0.0 110.309 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 56' ' ' LEU . . . . . 0.574 HD13 ' HB3' ' A' ' 32' ' ' GLN . 7.3 mt -54.57 -59.26 4.94 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.557 1.16 . . . . 0.0 109.263 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 57' ' ' GLN . . . . . 0.433 ' HA ' ' CZ ' ' A' ' 107' ' ' PHE . 63.1 mt-30 -49.14 -62.01 1.77 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.156 . . . . 0.0 110.305 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 58' ' ' HIS . . . . . 0.461 ' CD2' HE21 ' A' ' 62' ' ' GLN . 1.5 t-160 -44.01 -57.31 3.42 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.497 1.123 . . . . 0.0 109.579 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 2.2 m -41.19 -60.32 1.27 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.458 1.099 . . . . 0.0 110.05 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 60' ' ' THR . . . . . 0.782 HG23 ' HA ' ' A' ' 26' ' ' ILE . 53.8 m -59.62 -40.6 88.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 110.415 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 7.6 t30 -46.44 -61.33 1.85 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.463 1.102 . . . . 0.0 109.292 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 62' ' ' GLN . . . . . 0.461 HE21 ' CD2' ' A' ' 58' ' ' HIS . 2.1 mm-40 -56.76 -56.99 14.46 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 110.294 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 63' ' ' LEU . . . . . 0.416 ' C ' ' O ' ' A' ' 62' ' ' GLN . 6.2 mt -39.03 -50.56 1.81 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.448 1.092 . . . . 0.0 109.287 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -56.86 -53.12 61.58 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.119 . . . . 0.0 109.306 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 5.3 mtmt -46.13 -43.92 15.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 109.282 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 29.0 mt-10 -71.48 -50.02 35.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 110.278 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 7.5 m -48.62 -56.05 9.51 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.459 1.099 . . . . 0.0 110.383 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 14.4 t-20 -57.26 -40.25 77.29 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.561 1.163 . . . . 0.0 109.316 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -63.98 -42.26 97.29 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.486 1.116 . . . . 0.0 110.294 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . 0.42 HD22 HG23 ' A' ' 15' ' ' ILE . 70.0 mt -68.53 -48.35 64.55 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.477 1.111 . . . . 0.0 109.322 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 71' ' ' LEU . . . . . 0.611 HD13 ' HE3' ' A' ' 97' ' ' MET . 61.6 mt -54.0 -21.48 8.28 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.451 1.094 . . . . 0.0 109.245 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . 0.419 ' HG2' ' N ' ' A' ' 73' ' ' GLU . 0.2 OUTLIER -88.72 -36.79 15.97 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.546 1.153 . . . . 0.0 109.338 179.986 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 73' ' ' GLU . . . . . 0.456 ' HG3' HD13 ' A' ' 15' ' ' ILE . 5.4 pt-20 -76.98 -24.54 52.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.145 . . . . 0.0 110.296 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 74' ' ' LEU . . . . . 0.551 HD22 ' CE2' ' A' ' 12' ' ' PHE . 1.2 mt -62.96 -67.72 0.4 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.441 1.088 . . . . 0.0 109.316 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -56.0 -25.73 46.76 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.552 1.157 . . . . 0.0 110.975 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -60.13 -39.51 86.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.442 0.731 . . . . 0.0 110.034 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . 0.778 HD11 HD12 ' A' ' 15' ' ' ILE . 48.8 mt -48.08 157.37 0.65 Allowed Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.131 . . . . 0.0 109.271 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 -166.44 0.34 Allowed 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.497 1.788 . . . . 0.0 110.999 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.4 mt -122.92 145.06 44.59 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 109.298 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 167.69 26.49 Favored 'Trans proline' 0 C--N 1.359 1.13 0 O-C-N 124.472 1.775 . . . . 0.0 110.985 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.29 -32.69 72.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 0.0 109.289 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -84.89 146.89 27.05 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.127 . . . . 0.0 109.983 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 83' ' ' THR . . . . . 0.416 ' O ' ' N ' ' A' ' 86' ' ' GLN . 90.7 m -82.47 -44.5 15.93 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 110.425 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -41.38 -34.41 0.52 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.992 -179.955 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 28.8 mm-40 -82.72 -42.6 17.85 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.452 1.095 . . . . 0.0 110.316 179.956 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 86' ' ' GLN . . . . . 0.416 ' N ' ' O ' ' A' ' 83' ' ' THR . 49.6 mt-30 -47.42 -45.98 25.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.148 . . . . 0.0 110.32 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.08 -61.24 1.95 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.486 1.116 . . . . 0.0 110.263 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 99.1 mm-40 -44.74 -28.72 0.66 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.118 . . . . 0.0 110.277 -179.951 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 22.6 mt-30 -70.34 -67.77 0.47 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 0.0 110.31 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 1.8 ptm85 -57.9 -36.92 73.11 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 110.308 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 33.5 mt -55.35 -56.56 18.65 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.531 1.145 . . . . 0.0 109.31 179.943 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 92' ' ' GLN . . . . . 0.408 ' C ' HD12 ' A' ' 96' ' ' LEU . 15.0 mm100 -53.11 -59.01 5.09 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 1.128 . . . . 0.0 110.279 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -49.2 -53.57 20.68 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 109.321 -179.958 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 14.5 mm-40 -42.83 -56.47 3.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.13 . . . . 0.0 110.334 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 25.5 mmt180 -60.76 -42.78 98.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.462 1.101 . . . . 0.0 110.304 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 96' ' ' LEU . . . . . 0.565 HD22 ' HB3' ' A' ' 19' ' ' CYS . 1.5 mt -57.89 -49.35 77.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.111 . . . . 0.0 109.308 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 97' ' ' MET . . . . . 0.611 ' HE3' HD13 ' A' ' 71' ' ' LEU . 0.0 OUTLIER -53.02 -40.45 63.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 110.991 -179.963 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 98' ' ' ASN . . . . . 0.403 ' O ' ' C ' ' A' ' 99' ' ' ASP . 0.3 OUTLIER -78.76 -62.06 1.81 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.48 1.113 . . . . 0.0 109.301 -179.987 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 99' ' ' ASP . . . . . 0.403 ' C ' ' O ' ' A' ' 98' ' ' ASN . 3.4 m-20 -39.62 -52.36 2.22 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.455 1.097 . . . . 0.0 109.302 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 100' ' ' PHE . . . . . 0.425 ' HB2' HD11 ' A' ' 23' ' ' ILE . 9.1 t80 -52.27 -53.97 37.19 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 0.0 111.015 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 101' ' ' SER . . . . . 0.537 ' O ' ' N ' ' A' ' 105' ' ' ASN . 0.0 OUTLIER -45.43 -69.67 0.13 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.107 . . . . 0.0 110.011 179.97 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 102' ' ' ALA . . . . . 0.464 ' C ' ' O ' ' A' ' 101' ' ' SER . . . -35.59 -40.72 0.18 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.129 . . . . 0.0 109.318 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -76.38 -51.62 11.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.115 . . . . 0.0 109.285 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . 0.694 HD13 ' N ' ' A' ' 105' ' ' ASN . 0.2 OUTLIER -58.03 -55.51 34.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.446 1.091 . . . . 0.0 109.289 -179.984 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 105' ' ' ASN . . . . . 0.694 ' N ' HD13 ' A' ' 104' ' ' LEU . 7.7 t30 -46.53 -43.9 17.36 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.541 1.151 . . . . 0.0 109.311 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 106' ' ' ASN . . . . . 0.766 ' HB3' HG21 ' A' ' 30' ' ' THR . 0.6 OUTLIER -51.98 -58.16 7.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.148 . . . . 0.0 109.256 -179.974 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 107' ' ' PHE . . . . . 0.433 ' CZ ' ' HA ' ' A' ' 57' ' ' GLN . 7.7 t80 -54.33 -36.06 63.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.53 1.144 . . . . 0.0 110.959 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 2.5 mt-30 -63.68 -53.65 47.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.12 . . . . 0.0 110.278 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -59.86 -21.65 61.24 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.459 1.099 . . . . 0.0 109.292 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 110' ' ' VAL . . . . . 0.835 ' O ' HG23 ' A' ' 114' ' ' VAL . 23.2 t -88.07 -30.8 5.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.132 . . . . 0.0 109.317 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 111' ' ' GLN . . . . . 0.415 ' HG2' ' N ' ' A' ' 112' ' ' ARG . 1.4 pt20 -67.59 -35.91 79.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 0.0 110.278 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 112' ' ' ARG . . . . . 0.415 ' N ' ' HG2' ' A' ' 111' ' ' GLN . 0.2 OUTLIER -78.26 -30.11 48.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.538 1.149 . . . . 0.0 110.266 -179.955 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.19 -30.45 43.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 110.326 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 114' ' ' VAL . . . . . 0.835 HG23 ' O ' ' A' ' 110' ' ' VAL . 40.1 t -68.49 -55.29 16.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 109.272 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 7.1 m -48.53 -52.91 20.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.13 . . . . 0.0 109.967 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -52.03 -48.04 64.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.443 1.09 . . . . 0.0 110.263 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.32 -56.55 17.36 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.475 1.11 . . . . 0.0 109.266 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 5.3 mm-40 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 110.32 179.994 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . 0.444 ' O ' ' N ' ' A' ' 14' ' ' SER . 22.3 m-20 . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' PHE . . . . . 0.696 ' CE2' ' CD2' ' A' ' 74' ' ' LEU . 33.2 t80 -41.18 -56.8 2.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 110.973 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -59.34 -31.5 69.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.15 . . . . 0.0 109.962 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . 0.444 ' N ' ' O ' ' A' ' 11' ' ' ASP . 43.7 m -73.99 -40.29 63.07 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.045 179.949 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . 0.853 HD12 HD11 ' A' ' 77' ' ' LEU . 50.5 mt -73.33 -40.2 56.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.534 1.146 . . . . 0.0 109.308 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' ILE . . . . . 0.912 HG12 HD11 ' A' ' 74' ' ' LEU . 0.6 OUTLIER -61.2 -65.03 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 109.309 179.995 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' GLN . . . . . 0.405 ' C ' ' O ' ' A' ' 16' ' ' ILE . 0.0 OUTLIER -38.66 -52.42 1.66 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 0.0 110.304 179.999 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 19.6 m -55.39 -42.26 73.77 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.529 1.143 . . . . 0.0 110.406 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' CYS . . . . . 0.468 ' N ' ' O ' ' A' ' 16' ' ' ILE . 21.3 m -62.52 -60.07 4.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 108.242 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 9.5 t -43.58 -59.72 2.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 109.982 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -49.65 -57.09 9.95 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.491 1.119 . . . . 0.0 111.033 -179.954 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . 0.486 ' HA ' HD22 ' A' ' 63' ' ' LEU . 85.9 m-20 -43.39 -58.58 2.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 0.752 . . . . 0.0 109.275 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 53.4 mt -42.8 -61.2 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.466 1.104 . . . . 0.0 109.32 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 75.9 mt-30 -41.59 -59.0 1.75 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 0.0 110.289 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' ARG . . . . . 0.562 ' HB3' HD13 ' A' ' 63' ' ' LEU . 3.5 mpt_? -53.18 -54.2 39.36 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 0.0 110.276 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.797 ' HA ' HG23 ' A' ' 60' ' ' THR . 90.8 mt -44.8 -58.17 0.65 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.532 1.145 . . . . 0.0 109.359 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 89.4 p -62.24 -42.15 99.06 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.476 1.11 . . . . 0.0 109.997 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' GLN . . . . . 0.448 ' O ' ' N ' ' A' ' 31' ' ' ALA . 3.7 mm100 -55.91 -66.94 0.34 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 110.325 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.436 ' HB3' ' OG1' ' A' ' 60' ' ' THR . . . -47.5 -39.9 17.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.541 1.15 . . . . 0.0 109.28 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' THR . . . . . 0.652 HG23 HG21 ' A' ' 110' ' ' VAL . 1.3 m -62.77 -32.5 73.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 110.373 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -68.98 -40.24 78.92 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 0.0 109.321 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 32' ' ' GLN . . . . . 0.488 HE21 HD11 ' A' ' 36' ' ' LEU . 0.8 OUTLIER -63.62 -50.83 67.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.125 . . . . 0.0 110.353 179.964 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.579 HG22 ' CE ' ' A' ' 37' ' ' MET . 6.5 mt -48.73 -33.29 4.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.543 1.152 . . . . 0.0 109.307 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . 0.438 ' HE2' ' CG2' ' A' ' 110' ' ' VAL . 2.3 mtmt -78.69 -32.31 46.96 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 109.284 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . 0.441 ' N ' ' O ' ' A' ' 32' ' ' GLN . 22.1 t-20 -75.06 -43.7 51.83 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.492 1.12 . . . . 0.0 109.328 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.488 HD11 HE21 ' A' ' 32' ' ' GLN . 10.4 mt -72.97 -23.28 60.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.11 . . . . 0.0 109.286 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 37' ' ' MET . . . . . 0.579 ' CE ' HG22 ' A' ' 33' ' ' ILE . 3.4 ttm -54.29 -57.61 10.58 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.515 1.134 . . . . 0.0 110.99 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.412 1.07 . . . . 0.0 109.971 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 52' ' ' ASN . . . . . 0.638 ' O ' HD12 ' A' ' 56' ' ' LEU . 1.2 m-80 . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.365 -0.606 . . . . 0.0 109.365 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 53' ' ' LEU . . . . . . . . . . . . . 18.1 mt -53.89 -57.94 9.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 109.315 179.954 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 54' ' ' GLN . . . . . 0.431 ' O ' ' N ' ' A' ' 57' ' ' GLN . 7.3 mm-40 -57.23 -64.64 0.82 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 110.351 179.95 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -42.94 -45.03 4.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 110.297 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 56' ' ' LEU . . . . . 0.638 HD12 ' O ' ' A' ' 52' ' ' ASN . 4.8 mt -59.77 -42.55 93.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 109.329 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 57' ' ' GLN . . . . . 0.625 HE22 HG11 ' A' ' 114' ' ' VAL . 63.6 mt-30 -67.66 -57.23 6.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.442 1.088 . . . . 0.0 110.283 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 58' ' ' HIS . . . . . 0.56 ' CE1' ' OE1' ' A' ' 62' ' ' GLN . 31.6 t60 -46.46 -61.29 1.87 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 109.571 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -42.23 -50.86 4.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 110.019 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 60' ' ' THR . . . . . 0.797 HG23 ' HA ' ' A' ' 26' ' ' ILE . 80.4 m -66.14 -39.11 89.61 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.441 1.088 . . . . 0.0 110.443 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 2.0 t30 -48.39 -52.9 19.72 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 109.3 179.957 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 62' ' ' GLN . . . . . 0.56 ' OE1' ' CE1' ' A' ' 58' ' ' HIS . 6.3 mt-30 -66.3 -58.78 4.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 0.0 110.293 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 63' ' ' LEU . . . . . 0.562 HD13 ' HB3' ' A' ' 25' ' ' ARG . 24.5 mt -38.23 -47.28 1.16 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.255 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -60.88 -67.56 0.39 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 109.29 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -43.54 -41.16 4.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 109.295 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 51.8 mt-10 -58.25 -47.79 82.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.539 1.149 . . . . 0.0 110.306 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 1.4 m -49.86 -55.3 14.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 110.378 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 24.1 t30 -45.98 -51.6 13.17 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.455 1.097 . . . . 0.0 109.28 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 69' ' ' GLU . . . . . 0.408 ' O ' ' HB2' ' A' ' 72' ' ' LYS . 1.3 mt-10 -59.06 -49.58 77.34 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 110.269 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . 0.608 HD22 HG23 ' A' ' 15' ' ' ILE . 60.7 mt -57.48 -50.32 73.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.551 1.157 . . . . 0.0 109.285 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 71' ' ' LEU . . . . . 0.591 HD13 ' CE ' ' A' ' 97' ' ' MET . 29.5 mt -51.36 -38.7 54.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.508 1.13 . . . . 0.0 109.301 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . 0.408 ' HB2' ' O ' ' A' ' 69' ' ' GLU . 1.0 OUTLIER -61.16 -45.87 92.84 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 1.098 . . . . 0.0 109.306 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 73' ' ' GLU . . . . . 0.644 ' HB2' HD13 ' A' ' 15' ' ' ILE . 11.0 mt-10 -60.25 -51.42 69.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 110.292 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 74' ' ' LEU . . . . . 0.912 HD11 HG12 ' A' ' 16' ' ' ILE . 2.4 mt -41.56 -63.01 0.77 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.114 . . . . 0.0 109.275 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -61.15 -28.44 69.04 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.511 1.132 . . . . 0.0 110.973 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -64.28 -42.42 96.44 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 0.756 . . . . 0.0 110.03 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . 0.853 HD11 HD12 ' A' ' 15' ' ' ILE . 61.1 mt -47.88 152.89 1.24 Allowed Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.103 . . . . 0.0 109.318 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 78' ' ' PRO . . . . . 0.696 ' C ' HD23 ' A' ' 79' ' ' LEU . 18.2 Cg_endo -75.02 170.14 21.08 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.512 1.796 . . . . 0.0 110.992 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 79' ' ' LEU . . . . . 0.762 ' N ' HD23 ' A' ' 79' ' ' LEU . 0.2 OUTLIER -105.26 148.01 35.53 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 -179.997 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 167.05 27.89 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.455 1.766 . . . . 0.0 111.01 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -71.11 -32.01 68.49 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.562 1.163 . . . . 0.0 109.31 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -84.58 146.07 27.72 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 1.14 . . . . 0.0 110.032 179.972 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 83' ' ' THR . . . . . 0.415 ' O ' ' N ' ' A' ' 86' ' ' GLN . 22.3 m -81.67 -44.64 16.86 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 110.377 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 3.2 t -42.58 -33.68 0.74 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.503 1.127 . . . . 0.0 109.995 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 7.2 mm-40 -83.76 -40.46 18.77 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.48 1.112 . . . . 0.0 110.279 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 86' ' ' GLN . . . . . 0.415 ' N ' ' O ' ' A' ' 83' ' ' THR . 55.1 mt-30 -48.03 -57.65 5.5 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.113 . . . . 0.0 110.278 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 2.0 mtt180 -56.45 -55.65 30.98 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.14 . . . . 0.0 110.319 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 37.8 mm-40 -48.3 -34.58 10.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 110.33 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 6.0 mt-30 -67.72 -68.55 0.38 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 0.0 110.301 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 7.2 ptm180 -52.44 -38.14 58.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.55 1.156 . . . . 0.0 110.321 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 39.7 mt -59.65 -49.74 76.58 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.432 1.083 . . . . 0.0 109.313 179.956 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -54.54 -40.83 69.06 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.469 1.106 . . . . 0.0 110.255 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 93' ' ' LYS . . . . . 0.806 ' HG3' HD13 ' A' ' 74' ' ' LEU . 0.0 OUTLIER -70.09 -52.23 25.49 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 109.284 -179.973 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 49.8 mm-40 -43.19 -45.14 5.5 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.516 1.135 . . . . 0.0 110.3 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -69.38 -38.94 78.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.553 1.158 . . . . 0.0 110.261 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 96' ' ' LEU . . . . . 0.89 HD11 HD13 ' A' ' 16' ' ' ILE . 37.7 mt -57.15 -40.09 76.52 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 0.0 109.3 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 97' ' ' MET . . . . . 0.591 ' CE ' HD13 ' A' ' 71' ' ' LEU . 0.2 OUTLIER -65.24 -54.6 26.94 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.462 1.101 . . . . 0.0 111.006 179.991 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -57.85 -55.29 36.76 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 0.0 109.327 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 33.1 m-20 -50.99 -49.33 60.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 109.289 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 25.8 t80 -60.5 -44.26 96.16 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 110.999 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 101' ' ' SER . . . . . 0.437 ' O ' ' N ' ' A' ' 104' ' ' LEU . 0.1 OUTLIER -57.42 -57.45 12.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.527 1.142 . . . . 0.0 110.014 -179.99 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -48.53 -38.24 19.82 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.456 1.098 . . . . 0.0 109.246 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -75.49 -30.01 59.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 109.289 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . 0.437 ' N ' ' O ' ' A' ' 101' ' ' SER . 11.1 tp -69.58 -61.89 1.6 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.508 1.13 . . . . 0.0 109.263 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 29.6 t-20 -43.31 -41.98 4.28 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.53 1.144 . . . . 0.0 109.287 -179.949 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 106' ' ' ASN . . . . . 0.605 ' HB3' HG21 ' A' ' 30' ' ' THR . 0.9 OUTLIER -53.16 -58.45 7.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.115 . . . . 0.0 109.272 179.981 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 107' ' ' PHE . . . . . . . . . . . . . 6.4 t80 -52.41 -43.77 65.01 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 111.034 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 108' ' ' GLN . . . . . 0.432 ' O ' ' N ' ' A' ' 111' ' ' GLN . 23.5 mt-30 -57.95 -65.11 0.69 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.544 1.153 . . . . 0.0 110.309 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -47.29 -25.05 0.87 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.467 1.104 . . . . 0.0 109.296 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 110' ' ' VAL . . . . . 0.988 ' O ' HG23 ' A' ' 114' ' ' VAL . 26.6 t -83.68 -40.44 15.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 109.3 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 111' ' ' GLN . . . . . 0.432 ' N ' ' O ' ' A' ' 108' ' ' GLN . 3.3 pt20 -57.21 -37.25 71.95 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.46 1.1 . . . . 0.0 110.292 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.9 -63.73 1.0 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.443 1.09 . . . . 0.0 110.281 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -44.43 -41.8 6.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 0.0 110.257 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 114' ' ' VAL . . . . . 0.988 HG23 ' O ' ' A' ' 110' ' ' VAL . 96.7 t -53.23 -57.16 5.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 0.0 109.282 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 12.1 m -49.94 -52.64 31.82 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.112 . . . . 0.0 110.003 -179.953 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -47.99 -39.34 19.28 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.534 1.147 . . . . 0.0 110.309 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.44 -43.94 76.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.339 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 2.4 mm-40 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.454 1.096 . . . . 0.0 110.281 -179.999 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 8.5 m-20 . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.251 -0.648 . . . . 0.0 109.251 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' PHE . . . . . 0.527 ' CE1' ' CD1' ' A' ' 16' ' ' ILE . 30.0 t80 -36.42 -55.33 0.83 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 110.98 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 8.6 t -59.29 -66.45 0.51 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.107 . . . . 0.0 110.015 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 3.9 m -42.45 -47.58 5.06 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.546 1.153 . . . . 0.0 109.991 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . 0.499 HD12 HD11 ' A' ' 77' ' ' LEU . 22.7 mt -65.74 -64.9 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 109.319 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' ILE . . . . . 0.676 HD13 HD11 ' A' ' 96' ' ' LEU . 0.5 OUTLIER -37.09 -64.19 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.14 . . . . 0.0 109.274 -179.977 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' GLN . . . . . 0.406 ' C ' ' O ' ' A' ' 16' ' ' ILE . 4.2 mt-30 -38.24 -48.42 1.28 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 0.0 110.319 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 99.6 m -66.65 -43.76 83.75 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.462 1.102 . . . . 0.0 110.38 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' CYS . . . . . 0.428 ' N ' ' O ' ' A' ' 16' ' ' ILE . 32.7 m -54.71 -61.72 2.13 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.505 1.128 . . . . 0.0 108.346 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 8.5 p -44.92 -49.7 10.89 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.475 1.109 . . . . 0.0 109.996 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' GLY . . . . . 0.4 ' O ' ' C ' ' A' ' 22' ' ' ASN . . . -57.79 -60.66 8.57 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.512 1.133 . . . . 0.0 111.018 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . 0.4 ' C ' ' O ' ' A' ' 21' ' ' GLY . 35.8 m-20 -40.16 -57.58 1.66 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 0.769 . . . . 0.0 109.313 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 67.1 mt -43.66 -64.27 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.477 1.11 . . . . 0.0 109.307 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 1.6 mm100 -39.26 -61.25 0.8 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.125 . . . . 0.0 110.28 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' ARG . . . . . 0.426 ' O ' ' N ' ' A' ' 28' ' ' GLN . 1.8 mpt_? -49.4 -57.25 7.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 110.289 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.758 ' HA ' HG23 ' A' ' 60' ' ' THR . 95.5 mt -42.46 -50.21 1.01 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.513 1.133 . . . . 0.0 109.295 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 3.8 t -68.3 -35.81 78.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 0.0 109.976 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' GLN . . . . . 0.426 ' N ' ' O ' ' A' ' 25' ' ' ARG . 10.1 mt-30 -60.23 -65.92 0.6 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.12 . . . . 0.0 110.303 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.633 ' O ' HD12 ' A' ' 33' ' ' ILE . . . -48.28 -40.58 25.36 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.128 . . . . 0.0 109.281 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' THR . . . . . 0.758 HG21 ' HB3' ' A' ' 106' ' ' ASN . 2.3 m -61.23 -27.84 68.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.453 1.095 . . . . 0.0 110.404 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . 0.422 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -79.82 -37.89 34.15 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.474 1.108 . . . . 0.0 109.329 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 32' ' ' GLN . . . . . 0.69 ' HB3' HD13 ' A' ' 56' ' ' LEU . 0.2 OUTLIER -59.88 -37.14 78.49 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.514 1.134 . . . . 0.0 110.356 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.633 HD12 ' O ' ' A' ' 29' ' ' ALA . 1.6 mt -66.86 -47.18 83.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.121 . . . . 0.0 109.292 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . 0.783 ' HE2' HG22 ' A' ' 110' ' ' VAL . 21.4 mttm -67.13 -31.96 72.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.284 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 3.2 m120 -77.54 -38.63 48.26 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 109.26 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.443 HD13 ' HB3' ' A' ' 52' ' ' ASN . 82.0 mt -80.93 -13.71 58.65 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.149 . . . . 0.0 109.303 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 37' ' ' MET . . . . . 0.568 ' CE ' HG22 ' A' ' 33' ' ' ILE . 3.1 ttm -62.72 -61.83 2.15 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.457 1.098 . . . . 0.0 110.963 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.449 1.093 . . . . 0.0 109.974 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 52' ' ' ASN . . . . . 0.5 ' O ' HD12 ' A' ' 56' ' ' LEU . 1.4 t-20 . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 53' ' ' LEU . . . . . 0.441 HD21 ' HB2' ' A' ' 36' ' ' LEU . 9.5 mt -55.59 -67.49 0.28 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.447 1.092 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 16.6 mt-30 -43.96 -61.44 1.45 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.545 1.153 . . . . 0.0 110.313 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -45.27 -50.53 11.76 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 110.294 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 56' ' ' LEU . . . . . 0.69 HD13 ' HB3' ' A' ' 32' ' ' GLN . 4.2 mt -60.14 -43.17 95.9 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 109.267 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 77.4 mt-30 -58.48 -67.11 0.39 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 0.0 110.261 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 58' ' ' HIS . . . . . 0.414 ' NE2' ' NE2' ' A' ' 62' ' ' GLN . 21.8 t60 -43.02 -53.51 4.77 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 109.629 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -42.89 -53.44 4.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 110.012 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 60' ' ' THR . . . . . 0.758 HG23 ' HA ' ' A' ' 26' ' ' ILE . 81.9 m -63.87 -39.14 93.49 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.508 1.13 . . . . 0.0 110.437 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 7.0 t-20 -47.96 -59.09 3.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.138 . . . . 0.0 109.269 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 62' ' ' GLN . . . . . 0.43 ' O ' ' C ' ' A' ' 63' ' ' LEU . 3.8 mm-40 -61.58 -55.04 35.13 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.478 1.111 . . . . 0.0 110.279 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 63' ' ' LEU . . . . . 0.43 ' C ' ' O ' ' A' ' 62' ' ' GLN . 5.6 mt -38.46 -43.8 0.87 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.472 1.107 . . . . 0.0 109.288 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -68.69 -51.69 38.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 109.272 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . 0.405 ' N ' ' O ' ' A' ' 62' ' ' GLN . 24.7 mttt -46.22 -29.75 1.72 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 0.0 109.34 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 4.0 mm-40 -81.57 -53.42 6.27 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 110.303 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 67' ' ' THR . . . . . 0.548 HG21 ' CD1' ' A' ' 100' ' ' PHE . 1.5 m -43.93 -47.2 8.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.466 1.104 . . . . 0.0 110.408 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 14.4 t-20 -61.65 -48.55 80.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 0.0 109.269 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -58.73 -40.85 84.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 110.29 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . 0.494 HD22 HG23 ' A' ' 15' ' ' ILE . 86.2 mt -69.51 -49.66 52.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 0.0 109.293 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 64.6 mt -52.06 -21.78 3.5 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.467 1.104 . . . . 0.0 109.3 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 17.7 mtpp -85.59 -46.62 10.63 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 0.0 109.244 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 73' ' ' GLU . . . . . 0.491 ' OE2' ' CD2' ' A' ' 70' ' ' LEU . 6.1 pt-20 -66.83 -24.89 66.21 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.528 1.142 . . . . 0.0 110.245 -179.941 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 74' ' ' LEU . . . . . 0.647 HD13 ' HG3' ' A' ' 93' ' ' LYS . 0.8 OUTLIER -63.18 -70.02 0.23 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.44 1.088 . . . . 0.0 109.28 -179.986 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -50.48 -31.14 20.86 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.509 1.13 . . . . 0.0 111.034 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -56.69 -43.31 80.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 0.76 . . . . 0.0 109.979 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . 0.499 HD11 HD12 ' A' ' 15' ' ' ILE . 60.7 mt -44.31 157.07 0.31 Allowed Pre-proline 0 C--N 1.324 -0.52 0 O-C-N 124.566 1.166 . . . . 0.0 109.262 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -172.63 1.31 Allowed 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.483 1.781 . . . . 0.0 111.043 179.951 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.2 mt -121.18 147.92 48.03 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.511 1.132 . . . . 0.0 109.32 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 80' ' ' PRO . . . . . 0.403 ' HG2' ' CB ' ' A' ' 85' ' ' GLU . 18.3 Cg_endo -75.04 143.39 28.88 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.501 1.79 . . . . 0.0 110.998 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 81' ' ' LEU . . . . . 0.449 ' HA ' HD22 ' A' ' 81' ' ' LEU . 0.1 OUTLIER -51.03 -26.07 5.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.561 1.163 . . . . 0.0 109.333 -179.999 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -86.78 133.82 33.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 0.0 110.023 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 15.6 m -73.5 -33.36 64.76 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.117 . . . . 0.0 110.419 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -55.57 -41.64 73.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.132 . . . . 0.0 110.017 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 85' ' ' GLU . . . . . 0.403 ' CB ' ' HG2' ' A' ' 80' ' ' PRO . 25.7 mt-10 -72.2 -27.62 62.67 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.442 1.089 . . . . 0.0 110.262 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 69.1 mt-30 -66.71 -61.45 1.96 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 110.263 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 7.7 ptt180 -58.3 -19.81 37.76 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.125 . . . . 0.0 110.322 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -88.91 -34.39 16.95 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.13 . . . . 0.0 110.278 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -67.63 -39.94 84.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.461 1.1 . . . . 0.0 110.235 -179.924 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 90' ' ' ARG . . . . . 0.44 ' CG ' ' N ' ' A' ' 91' ' ' LEU . 5.1 ptm85 -67.29 -44.2 79.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 110.304 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . 0.44 ' N ' ' CG ' ' A' ' 90' ' ' ARG . 29.7 mt -47.01 -68.28 0.21 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 0.0 109.317 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 92' ' ' GLN . . . . . 0.669 ' O ' HD12 ' A' ' 96' ' ' LEU . 13.7 mm100 -40.34 -56.69 1.93 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.107 . . . . 0.0 110.373 179.95 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 93' ' ' LYS . . . . . 0.647 ' HG3' HD13 ' A' ' 74' ' ' LEU . 0.3 OUTLIER -54.18 -56.63 16.35 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.345 179.928 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 8.8 mm-40 -47.14 -52.28 15.91 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.449 1.093 . . . . 0.0 110.294 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.67 -38.45 87.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 110.282 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 96' ' ' LEU . . . . . 0.676 HD11 HD13 ' A' ' 16' ' ' ILE . 1.7 mt -67.97 -35.64 78.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 109.303 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 1.9 mtp -69.2 -29.67 67.69 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.486 1.116 . . . . 0.0 111.013 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -87.5 -43.97 11.65 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.0 109.303 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 16.8 m-20 -59.32 -48.24 82.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 0.0 109.285 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 100' ' ' PHE . . . . . 0.548 ' CD1' HG21 ' A' ' 67' ' ' THR . 20.8 t80 -57.57 -36.19 71.37 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.461 1.101 . . . . 0.0 110.986 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 101' ' ' SER . . . . . 0.412 ' O ' ' N ' ' A' ' 104' ' ' LEU . 0.1 OUTLIER -64.36 -57.64 8.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.109 . . . . 0.0 110.008 179.987 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -46.16 -40.15 10.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 109.307 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -73.41 -37.18 66.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 0.0 109.334 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . 0.412 ' N ' ' O ' ' A' ' 101' ' ' SER . 8.7 tp -65.09 -60.44 3.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 0.0 109.274 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 17.0 t-20 -44.57 -38.94 4.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.125 . . . . 0.0 109.307 -179.95 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 106' ' ' ASN . . . . . 0.758 ' HB3' HG21 ' A' ' 30' ' ' THR . 1.6 t-20 -56.34 -55.91 27.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.538 1.149 . . . . 0.0 109.319 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 107' ' ' PHE . . . . . . . . . . . . . 6.4 t80 -53.93 -47.63 71.04 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.511 1.132 . . . . 0.0 110.985 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 15.1 mt-30 -56.49 -59.73 4.55 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.542 1.151 . . . . 0.0 110.261 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -53.19 -20.67 4.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.137 . . . . 0.0 109.287 -179.926 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 110' ' ' VAL . . . . . 0.783 HG22 ' HE2' ' A' ' 34' ' ' LYS . 31.9 t -89.32 -30.18 5.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.127 . . . . 0.0 109.281 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 2.4 pt20 -71.79 -34.96 69.83 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.527 1.142 . . . . 0.0 110.319 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.25 -33.97 55.92 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.12 . . . . 0.0 110.295 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.41 -31.34 63.8 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.543 1.152 . . . . 0.0 110.309 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 114' ' ' VAL . . . . . 0.69 HG23 ' O ' ' A' ' 110' ' ' VAL . 23.6 t -69.33 -40.17 79.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 109.288 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -63.03 -47.55 82.56 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.496 1.123 . . . . 0.0 109.993 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 4.9 mt-10 -61.05 -27.79 68.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 0.0 110.277 -179.948 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 1.8 tppt? -75.54 -37.47 60.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.547 1.155 . . . . 0.0 109.29 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 8.1 mm-40 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 110.329 179.985 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . 0.432 ' O ' ' N ' ' A' ' 14' ' ' SER . 4.0 m-20 . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' PHE . . . . . 0.716 ' CE1' ' CD2' ' A' ' 74' ' ' LEU . 33.0 t80 -41.27 -53.8 3.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.45 1.094 . . . . 0.0 111.001 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -61.34 -35.05 76.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 110.068 179.952 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . 0.432 ' N ' ' O ' ' A' ' 11' ' ' ASP . 48.6 m -70.4 -37.86 74.56 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.13 . . . . 0.0 110.0 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . 0.696 HD12 HD11 ' A' ' 77' ' ' LEU . 41.5 mt -77.65 -40.59 28.08 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.518 1.136 . . . . 0.0 109.269 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' ILE . . . . . 0.778 HD13 HD11 ' A' ' 96' ' ' LEU . 0.7 OUTLIER -64.32 -68.63 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.142 . . . . 0.0 109.33 -179.985 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' GLN . . . . . 0.404 ' C ' ' O ' ' A' ' 16' ' ' ILE . 4.8 mt-30 -38.2 -53.58 1.44 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.122 . . . . 0.0 110.318 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' THR . . . . . 0.417 ' CG2' HD11 ' A' ' 70' ' ' LEU . 53.9 m -55.77 -43.63 76.94 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.548 1.155 . . . . 0.0 110.439 179.949 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' CYS . . . . . 0.442 ' N ' ' O ' ' A' ' 16' ' ' ILE . 21.4 m -58.84 -61.79 2.36 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 108.291 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 4.9 t -40.95 -60.65 1.14 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.113 . . . . 0.0 110.015 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' GLY . . . . . 0.403 ' O ' ' C ' ' A' ' 22' ' ' ASN . . . -49.33 -65.04 2.97 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.506 1.128 . . . . 0.0 110.992 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . 0.403 ' C ' ' O ' ' A' ' 21' ' ' GLY . 87.4 m-20 -40.13 -58.9 1.36 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.493 0.761 . . . . 0.0 109.311 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 74.2 mt -39.75 -64.68 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.307 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 3.8 mt-30 -38.3 -62.17 0.61 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.531 1.144 . . . . 0.0 110.273 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -47.84 -55.48 9.65 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.477 1.111 . . . . 0.0 110.287 -179.956 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.773 ' HA ' HG23 ' A' ' 60' ' ' THR . 45.6 mt -43.37 -51.02 1.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 109.311 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -67.77 -35.52 78.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 110.003 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' GLN . . . . . 0.468 ' O ' ' N ' ' A' ' 31' ' ' ALA . 6.7 mt-30 -60.22 -65.79 0.63 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.547 1.154 . . . . 0.0 110.308 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.691 ' HB3' ' OG1' ' A' ' 60' ' ' THR . . . -47.54 -41.59 21.57 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 109.318 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' THR . . . . . 0.954 HG21 ' HB3' ' A' ' 106' ' ' ASN . 2.3 m -60.01 -29.23 68.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 110.411 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . 0.468 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -78.58 -38.44 40.15 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 109.308 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 32' ' ' GLN . . . . . 0.441 ' HB3' HD13 ' A' ' 56' ' ' LEU . 0.7 OUTLIER -61.82 -37.36 84.16 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.112 . . . . 0.0 110.264 -179.964 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.615 HD12 ' O ' ' A' ' 29' ' ' ALA . 2.7 mt -67.9 -44.95 84.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.486 1.116 . . . . 0.0 109.284 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . 0.478 ' HD2' HG21 ' A' ' 110' ' ' VAL . 10.9 mttt -69.27 -28.31 66.19 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.466 1.104 . . . . 0.0 109.306 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 50.0 t-20 -81.35 -40.9 22.83 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 109.302 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.434 ' CD1' ' CD1' ' A' ' 56' ' ' LEU . 39.6 mt -77.73 -13.2 59.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 0.0 109.292 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 37' ' ' MET . . . . . 0.591 ' CE ' HG22 ' A' ' 33' ' ' ILE . 3.3 ttm -63.05 -69.35 0.27 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.439 1.087 . . . . 0.0 110.966 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.457 1.098 . . . . 0.0 109.97 -179.96 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 5.0 t-20 . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 53' ' ' LEU . . . . . . . . . . . . . 66.3 mt -47.09 -60.32 2.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.44 1.088 . . . . 0.0 109.297 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 54' ' ' GLN . . . . . 0.459 ' O ' ' N ' ' A' ' 57' ' ' GLN . 0.2 OUTLIER -54.94 -67.09 0.3 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.437 1.086 . . . . 0.0 110.255 -179.969 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -39.18 -32.58 0.1 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 0.0 110.261 -179.942 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 56' ' ' LEU . . . . . 0.441 HD13 ' HB3' ' A' ' 32' ' ' GLN . 8.0 mt -77.09 -50.25 13.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 0.0 109.273 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 57' ' ' GLN . . . . . 0.478 HE22 HG11 ' A' ' 114' ' ' VAL . 73.0 mt-30 -53.32 -56.15 18.97 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.526 1.141 . . . . 0.0 110.289 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 76.6 t60 -48.58 -54.17 15.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 109.606 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -40.73 -55.44 2.4 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 0.0 109.987 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 60' ' ' THR . . . . . 0.773 HG23 ' HA ' ' A' ' 26' ' ' ILE . 55.0 m -66.83 -45.88 76.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.453 1.096 . . . . 0.0 110.385 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 2.1 t-20 -43.97 -51.95 7.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 109.323 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 62' ' ' GLN . . . . . 0.413 ' O ' ' C ' ' A' ' 63' ' ' LEU . 9.8 mm-40 -60.95 -61.6 2.46 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.493 1.121 . . . . 0.0 110.265 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 63' ' ' LEU . . . . . 0.413 ' C ' ' O ' ' A' ' 62' ' ' GLN . 9.9 mt -39.26 -58.84 1.13 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.54 1.15 . . . . 0.0 109.335 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -43.59 -53.7 5.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -46.4 -49.05 18.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 109.3 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -68.41 -46.69 69.27 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 0.0 110.313 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 67' ' ' THR . . . . . 0.472 HG21 ' HD1' ' A' ' 100' ' ' PHE . 1.3 m -46.99 -57.65 4.79 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 110.41 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 25.4 t-20 -53.23 -48.76 67.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.099 . . . . 0.0 109.29 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 1.1 mt-10 -56.95 -44.96 83.08 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 110.291 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . 0.417 HD11 ' CG2' ' A' ' 18' ' ' THR . 45.5 mt -61.56 -47.53 85.11 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.117 . . . . 0.0 109.311 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 71' ' ' LEU . . . . . 0.401 HD13 ' SD ' ' A' ' 97' ' ' MET . 63.5 mt -55.21 -31.82 61.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.144 . . . . 0.0 109.26 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 19.8 mtpt -67.4 -46.78 72.23 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.528 1.143 . . . . 0.0 109.309 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 73' ' ' GLU . . . . . 0.687 ' HB2' HD13 ' A' ' 15' ' ' ILE . 14.1 mt-10 -58.15 -45.01 88.15 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 0.0 110.34 179.941 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 74' ' ' LEU . . . . . 0.72 HD11 HG12 ' A' ' 16' ' ' ILE . 0.8 OUTLIER -47.99 -65.62 0.54 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 0.0 109.329 -179.997 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -59.06 -19.74 46.57 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.51 1.131 . . . . 0.0 110.989 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -73.93 -44.99 53.23 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 0.766 . . . . 0.0 109.947 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . 0.696 HD11 HD12 ' A' ' 15' ' ' ILE . 67.0 mt -41.86 154.07 0.26 Allowed Pre-proline 0 C--N 1.324 -0.53 0 O-C-N 124.536 1.147 . . . . 0.0 109.275 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -165.27 0.27 Allowed 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.467 1.772 . . . . 0.0 111.041 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.2 mt -127.15 144.52 50.85 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.138 . . . . 0.0 109.247 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 80' ' ' PRO . . . . . 0.425 ' C ' ' N ' ' A' ' 82' ' ' SER . 18.2 Cg_endo -75.11 138.01 22.23 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.474 1.776 . . . . 0.0 110.966 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 1.6 mp -45.93 -25.5 0.55 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.106 . . . . 0.0 109.322 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 82' ' ' SER . . . . . 0.44 ' O ' ' NE2' ' A' ' 86' ' ' GLN . 0.5 OUTLIER -94.74 153.65 17.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 110.017 179.984 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 83' ' ' THR . . . . . 0.438 ' O ' ' N ' ' A' ' 86' ' ' GLN . 11.3 m -87.59 -42.25 12.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 110.362 -179.956 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -43.77 -29.79 0.57 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.129 . . . . 0.0 109.942 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 11.2 mm-40 -89.48 -36.14 15.57 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.524 1.14 . . . . 0.0 110.296 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 86' ' ' GLN . . . . . 0.44 ' NE2' ' O ' ' A' ' 82' ' ' SER . 47.1 mt-30 -53.88 -46.4 71.32 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.436 1.085 . . . . 0.0 110.257 -179.95 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -65.03 -57.01 9.77 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.55 1.156 . . . . 0.0 110.248 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 70.4 mm-40 -50.39 -23.89 2.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 110.31 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 89' ' ' GLN . . . . . 0.481 ' OE1' ' CE1' ' A' ' 12' ' ' PHE . 1.4 tt0 -80.19 -64.66 1.14 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.545 1.153 . . . . 0.0 110.331 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 17.6 ptp180 -58.58 -33.9 70.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 110.261 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 59.6 mt -57.8 -54.43 47.02 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.468 1.105 . . . . 0.0 109.29 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 21.7 mm100 -58.55 -42.52 88.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 110.258 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -63.56 -48.46 77.33 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.451 1.094 . . . . 0.0 109.306 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 13.5 mm-40 -48.93 -35.76 15.76 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.132 . . . . 0.0 110.295 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -80.52 -44.03 19.78 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.103 . . . . 0.0 110.349 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 96' ' ' LEU . . . . . 0.778 HD11 HD13 ' A' ' 16' ' ' ILE . 51.2 mt -51.66 -55.48 19.16 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.113 . . . . 0.0 109.286 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 97' ' ' MET . . . . . 0.401 ' SD ' HD13 ' A' ' 71' ' ' LEU . 58.4 mmm -48.59 -52.7 21.62 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.534 1.146 . . . . 0.0 110.989 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 98' ' ' ASN . . . . . 0.401 ' O ' ' C ' ' A' ' 99' ' ' ASP . 0.3 OUTLIER -63.9 -58.2 7.5 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 109.29 179.978 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 99' ' ' ASP . . . . . 0.401 ' C ' ' O ' ' A' ' 98' ' ' ASN . 29.6 m-20 -39.97 -56.5 1.82 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.456 1.098 . . . . 0.0 109.287 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 100' ' ' PHE . . . . . 0.472 ' HD1' HG21 ' A' ' 67' ' ' THR . 10.6 t80 -53.38 -59.62 4.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.133 . . . . 0.0 110.988 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 101' ' ' SER . . . . . 0.543 ' O ' ' N ' ' A' ' 105' ' ' ASN . 0.0 OUTLIER -40.34 -69.69 0.12 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.526 1.141 . . . . 0.0 110.008 -179.983 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 102' ' ' ALA . . . . . 0.461 ' C ' ' O ' ' A' ' 101' ' ' SER . . . -36.15 -41.76 0.27 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 109.32 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . 0.423 ' HB3' ' O ' ' A' ' 100' ' ' PHE . . . -75.27 -50.75 15.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.12 . . . . 0.0 109.302 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . 0.725 HD13 ' N ' ' A' ' 105' ' ' ASN . 0.2 OUTLIER -57.92 -56.05 26.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.123 . . . . 0.0 109.334 179.967 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 105' ' ' ASN . . . . . 0.725 ' N ' HD13 ' A' ' 104' ' ' LEU . 6.1 t-20 -46.72 -44.1 18.5 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.485 1.116 . . . . 0.0 109.319 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 106' ' ' ASN . . . . . 0.954 ' HB3' HG21 ' A' ' 30' ' ' THR . 1.1 m-20 -51.73 -54.34 29.53 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.569 1.168 . . . . 0.0 109.27 -179.942 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 107' ' ' PHE . . . . . . . . . . . . . 7.9 t80 -57.9 -38.9 76.67 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 111.012 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 108' ' ' GLN . . . . . 0.418 HE21 HD11 ' A' ' 104' ' ' LEU . 4.2 mm-40 -61.03 -57.0 14.48 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.488 1.117 . . . . 0.0 110.324 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -57.93 -21.08 42.02 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 109.335 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 110' ' ' VAL . . . . . 0.799 ' O ' HG23 ' A' ' 114' ' ' VAL . 37.5 t -88.6 -27.55 5.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.484 1.115 . . . . 0.0 109.283 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 111' ' ' GLN . . . . . 0.41 ' HG2' ' N ' ' A' ' 112' ' ' ARG . 1.7 pt20 -71.78 -34.7 69.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.14 . . . . 0.0 110.301 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 112' ' ' ARG . . . . . 0.41 ' N ' ' HG2' ' A' ' 111' ' ' GLN . 0.4 OUTLIER -80.08 -31.97 39.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 0.0 110.332 -179.979 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -76.51 -28.88 56.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.449 1.093 . . . . 0.0 110.281 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 114' ' ' VAL . . . . . 0.799 HG23 ' O ' ' A' ' 110' ' ' VAL . 25.0 t -71.57 -40.59 71.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 109.32 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 8.7 m -62.67 -51.53 66.86 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 110.026 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 31.2 mt-10 -54.33 -28.26 41.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.53 1.144 . . . . 0.0 110.276 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -71.33 -48.11 52.44 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.497 1.123 . . . . 0.0 109.302 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 5.8 mm-40 . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 110.294 179.994 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . 0.438 ' O ' ' N ' ' A' ' 14' ' ' SER . 27.0 t70 . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.356 -0.609 . . . . 0.0 109.356 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' PHE . . . . . 0.702 ' CE2' ' CD2' ' A' ' 74' ' ' LEU . 31.9 t80 -45.36 -48.6 13.36 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.485 1.115 . . . . 0.0 111.0 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.77 -25.33 66.43 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.505 1.128 . . . . 0.0 109.98 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . 0.438 ' N ' ' O ' ' A' ' 11' ' ' ASP . 64.5 m -78.65 -32.9 47.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 109.983 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . 0.732 HD13 ' HB2' ' A' ' 73' ' ' GLU . 58.8 mt -81.85 -39.25 16.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.461 1.101 . . . . 0.0 109.274 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' ILE . . . . . 0.662 HG12 HD11 ' A' ' 74' ' ' LEU . 0.8 OUTLIER -65.16 -68.28 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.279 -179.981 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 2.2 mt-30 -38.88 -55.88 1.46 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 110.262 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 62.4 m -52.95 -41.43 64.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.442 1.089 . . . . 0.0 110.387 -179.986 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' CYS . . . . . 0.448 ' N ' ' O ' ' A' ' 16' ' ' ILE . 24.7 m -64.25 -61.25 2.36 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.441 1.088 . . . . 0.0 108.282 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 23.1 t -38.96 -50.97 1.79 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 110.014 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' GLY . . . . . 0.401 ' O ' ' C ' ' A' ' 22' ' ' ASN . . . -60.04 -65.17 3.56 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.482 1.114 . . . . 0.0 111.033 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . 0.413 ' O ' ' C ' ' A' ' 23' ' ' ILE . 17.5 m-20 -40.58 -57.79 1.76 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 0.781 . . . . 0.0 109.321 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . 0.413 ' C ' ' O ' ' A' ' 22' ' ' ASN . 48.0 mt -39.54 -61.99 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 0.0 109.263 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 55.0 mt-30 -43.49 -60.81 1.58 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 0.0 110.288 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -46.6 -55.28 7.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.518 1.136 . . . . 0.0 110.347 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.698 ' HA ' HG23 ' A' ' 60' ' ' THR . 89.8 mt -45.87 -49.49 4.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 109.31 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -68.39 -33.14 73.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.144 . . . . 0.0 110.012 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' GLN . . . . . 0.418 ' O ' ' N ' ' A' ' 31' ' ' ALA . 7.2 mt-30 -63.87 -66.03 0.6 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 110.277 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.51 ' O ' HD12 ' A' ' 33' ' ' ILE . . . -47.8 -41.14 22.88 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.475 1.109 . . . . 0.0 109.296 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 30' ' ' THR . . . . . 0.971 HG21 ' HB3' ' A' ' 106' ' ' ASN . 1.7 m -59.44 -29.76 68.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 110.434 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . 0.418 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -77.43 -39.99 45.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.454 1.096 . . . . 0.0 109.296 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 32' ' ' GLN . . . . . 0.772 ' HB3' HD13 ' A' ' 56' ' ' LEU . 0.3 OUTLIER -60.1 -39.45 86.19 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.531 1.144 . . . . 0.0 110.301 -179.976 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.569 HG22 ' CE ' ' A' ' 37' ' ' MET . 2.9 mt -62.4 -46.02 97.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.558 1.161 . . . . 0.0 109.324 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . 0.844 ' HE2' HG22 ' A' ' 110' ' ' VAL . 17.0 mttm -67.78 -43.77 78.96 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 109.276 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 68.0 m-20 -64.81 -35.87 82.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . . . . . . . . . 58.8 mt -81.37 -13.02 58.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 109.263 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 37' ' ' MET . . . . . 0.569 ' CE ' HG22 ' A' ' 33' ' ' ILE . 4.6 ttm -78.11 -32.87 50.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 111.023 179.953 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 22.8 t . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.108 . . . . 0.0 109.986 179.998 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 7.0 t-20 . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.334 -0.617 . . . . 0.0 109.334 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 53' ' ' LEU . . . . . . . . . . . . . 17.8 mt -63.64 -67.08 0.46 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.104 . . . . 0.0 109.303 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -41.34 -51.63 3.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.549 1.155 . . . . 0.0 110.303 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -54.61 -53.0 60.45 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.473 1.108 . . . . 0.0 110.316 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 56' ' ' LEU . . . . . 0.772 HD13 ' HB3' ' A' ' 32' ' ' GLN . 6.3 mt -61.57 -38.33 87.1 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.524 1.14 . . . . 0.0 109.311 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 57' ' ' GLN . . . . . 0.617 HE22 HG11 ' A' ' 114' ' ' VAL . 60.2 mt-30 -59.57 -68.32 0.29 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.462 1.101 . . . . 0.0 110.332 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 74.2 t60 -46.93 -50.85 18.2 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.556 1.16 . . . . 0.0 109.581 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 19.5 t -41.34 -43.83 2.6 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.527 1.142 . . . . 0.0 109.987 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 60' ' ' THR . . . . . 0.698 HG23 ' HA ' ' A' ' 26' ' ' ILE . 99.5 m -74.44 -42.13 59.66 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.121 . . . . 0.0 110.369 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 11.4 t-20 -47.93 -53.86 14.59 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.273 -179.939 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 62' ' ' GLN . . . . . 0.415 ' O ' ' C ' ' A' ' 63' ' ' LEU . 12.9 mm-40 -57.0 -61.95 2.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.108 . . . . 0.0 110.296 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 63' ' ' LEU . . . . . 0.415 ' C ' ' O ' ' A' ' 62' ' ' GLN . 11.0 mt -39.2 -62.71 0.62 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.537 1.148 . . . . 0.0 109.269 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -42.13 -56.48 2.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.446 1.091 . . . . 0.0 109.265 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -41.03 -57.13 2.11 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.101 . . . . 0.0 109.274 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 2.1 mt-10 -63.65 -45.09 91.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.483 1.115 . . . . 0.0 110.314 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 2.9 m -47.65 -58.14 4.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 110.382 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 9.7 t-20 -53.0 -49.56 65.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 109.33 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -55.74 -49.44 73.06 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.431 1.082 . . . . 0.0 110.255 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 39.9 mt -54.84 -44.56 74.06 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 0.0 109.352 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 36.6 mt -56.24 -42.1 76.8 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.109 . . . . 0.0 109.282 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -58.23 -45.65 87.33 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.5 1.125 . . . . 0.0 109.315 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 73' ' ' GLU . . . . . 0.732 ' HB2' HD13 ' A' ' 15' ' ' ILE . 9.3 mt-10 -59.28 -46.89 87.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.502 1.127 . . . . 0.0 110.339 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 74' ' ' LEU . . . . . 0.702 ' CD2' ' CE2' ' A' ' 12' ' ' PHE . 0.8 OUTLIER -43.23 -68.86 0.16 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.512 1.132 . . . . 0.0 109.253 179.992 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -57.13 -26.66 56.31 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.484 1.115 . . . . 0.0 110.976 -179.939 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -64.05 -39.53 94.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 0.756 . . . . 0.0 109.967 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . 0.71 HD11 HD12 ' A' ' 15' ' ' ILE . 63.1 mt -52.19 152.79 5.49 Favored Pre-proline 0 C--N 1.324 -0.516 0 O-C-N 124.5 1.125 . . . . 0.0 109.31 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.05 -167.16 0.4 Allowed 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.441 1.758 . . . . 0.0 110.982 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 79' ' ' LEU . . . . . 0.401 ' HA ' ' HD3' ' A' ' 80' ' ' PRO . 1.4 mt -130.09 146.4 61.33 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.3 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 80' ' ' PRO . . . . . 0.401 ' HD3' ' HA ' ' A' ' 79' ' ' LEU . 18.3 Cg_endo -75.01 166.12 29.87 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.551 1.817 . . . . 0.0 110.986 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -70.19 -31.58 69.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.142 . . . . 0.0 109.265 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -84.84 142.04 30.03 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 110.058 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 66.2 m -79.61 -42.84 24.09 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.534 1.146 . . . . 0.0 110.397 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -43.8 -35.32 1.85 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 110.007 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 62.4 mm-40 -79.86 -43.91 21.43 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.478 1.111 . . . . 0.0 110.294 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 52.8 mt-30 -48.19 -43.13 31.51 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.474 1.109 . . . . 0.0 110.307 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 87' ' ' ARG . . . . . 0.424 ' C ' ' N ' ' A' ' 89' ' ' GLN . 0.0 OUTLIER -67.21 -63.86 0.97 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.548 1.155 . . . . 0.0 110.284 -179.979 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 27.5 mm-40 -42.14 -27.57 0.14 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.322 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 89' ' ' GLN . . . . . 0.424 ' N ' ' C ' ' A' ' 87' ' ' ARG . 6.7 mt-30 -80.15 -65.17 1.04 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.453 1.095 . . . . 0.0 110.302 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 14.1 ptt180 -53.79 -32.14 51.48 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 0.0 110.293 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 68.7 mt -57.46 -44.11 84.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.515 1.135 . . . . 0.0 109.307 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -67.62 -46.52 72.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 110.303 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 93' ' ' LYS . . . . . 0.526 ' HG3' HD22 ' A' ' 74' ' ' LEU . 0.3 OUTLIER -54.78 -60.35 3.48 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.527 1.142 . . . . 0.0 109.309 179.989 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 4.7 mm-40 -41.71 -44.83 3.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 110.273 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 2.1 ttp85 -69.85 -48.65 58.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.477 1.11 . . . . 0.0 110.324 -179.976 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 96' ' ' LEU . . . . . 0.628 ' CD1' HD11 ' A' ' 74' ' ' LEU . 28.3 mt -47.53 -42.39 23.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.455 1.097 . . . . 0.0 109.3 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -61.84 -58.42 8.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 110.965 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 98' ' ' ASN . . . . . 0.409 ' O ' ' C ' ' A' ' 99' ' ' ASP . 0.3 OUTLIER -58.83 -61.58 2.52 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.522 1.139 . . . . 0.0 109.333 179.99 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 99' ' ' ASP . . . . . 0.409 ' C ' ' O ' ' A' ' 98' ' ' ASN . 0.6 OUTLIER -39.69 -57.7 1.47 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 -179.987 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 100' ' ' PHE . . . . . 0.466 ' O ' ' HB3' ' A' ' 103' ' ' ALA . 9.3 t80 -51.01 -57.08 9.53 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.144 . . . . 0.0 110.991 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 101' ' ' SER . . . . . 0.542 ' O ' ' N ' ' A' ' 105' ' ' ASN . 0.0 OUTLIER -43.51 -69.39 0.14 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 110.022 179.938 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 102' ' ' ALA . . . . . 0.452 ' C ' ' O ' ' A' ' 101' ' ' SER . . . -36.96 -38.23 0.18 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.51 1.131 . . . . 0.0 109.293 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . 0.466 ' HB3' ' O ' ' A' ' 100' ' ' PHE . . . -77.36 -50.42 12.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.12 . . . . 0.0 109.259 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . 0.734 HD13 ' N ' ' A' ' 105' ' ' ASN . 0.2 OUTLIER -61.51 -56.52 19.11 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 109.313 179.989 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 105' ' ' ASN . . . . . 0.734 ' N ' HD13 ' A' ' 104' ' ' LEU . 2.1 t-20 -45.81 -44.46 14.11 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.102 . . . . 0.0 109.246 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 106' ' ' ASN . . . . . 0.971 ' HB3' HG21 ' A' ' 30' ' ' THR . 1.7 m-20 -52.81 -53.12 53.01 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.521 1.138 . . . . 0.0 109.316 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 107' ' ' PHE . . . . . 0.402 ' O ' ' N ' ' A' ' 111' ' ' GLN . 9.7 t80 -57.36 -40.26 77.71 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.515 1.134 . . . . 0.0 111.015 179.944 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 2.6 mt-30 -59.63 -59.64 5.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 0.0 110.303 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -54.72 -22.1 12.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 109.298 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 110' ' ' VAL . . . . . 0.844 HG22 ' HE2' ' A' ' 34' ' ' LYS . 43.6 t -87.05 -34.75 7.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.257 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 111' ' ' GLN . . . . . 0.402 ' N ' ' O ' ' A' ' 107' ' ' PHE . 1.3 pt20 -62.6 -37.62 86.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.107 . . . . 0.0 110.33 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.24 -52.09 31.22 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 110.273 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -55.21 -41.68 72.32 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.449 1.093 . . . . 0.0 110.272 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 114' ' ' VAL . . . . . 0.825 HG23 ' O ' ' A' ' 110' ' ' VAL . 75.0 t -58.9 -42.98 87.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.554 1.159 . . . . 0.0 109.311 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 23.3 m -58.13 -54.28 48.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 110.02 179.97 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -50.36 -42.15 52.8 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.504 1.127 . . . . 0.0 110.309 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 2.3 mmpt? -59.7 -53.25 60.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 0.0 109.353 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 3.4 mm-40 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.52 1.137 . . . . 0.0 110.314 179.952 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . 0.42 ' O ' ' N ' ' A' ' 14' ' ' SER . 8.7 t0 . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.295 -0.631 . . . . 0.0 109.295 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' PHE . . . . . 0.571 ' CD2' ' CD2' ' A' ' 74' ' ' LEU . 28.4 t80 -44.4 -47.02 9.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.538 1.149 . . . . 0.0 110.972 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -67.74 -31.42 71.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 110.01 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . 0.42 ' N ' ' O ' ' A' ' 11' ' ' ASP . 38.2 m -75.41 -38.57 59.77 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 109.987 -179.956 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . 0.585 HD12 HD11 ' A' ' 77' ' ' LEU . 40.0 mt -73.6 -46.95 46.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 0.0 109.316 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' ILE . . . . . 0.613 HG12 HD11 ' A' ' 74' ' ' LEU . 0.4 OUTLIER -51.41 -66.3 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.437 1.086 . . . . 0.0 109.277 -179.996 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -38.49 -51.1 1.58 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.499 1.124 . . . . 0.0 110.327 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 96.3 m -58.85 -47.66 84.08 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 0.0 110.365 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 34.2 m -50.87 -54.56 22.91 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.498 1.123 . . . . 0.0 108.305 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 1.3 t -48.73 -57.52 6.19 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.474 1.109 . . . . 0.0 110.018 179.962 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -48.08 -63.21 3.74 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.511 1.132 . . . . 0.0 110.977 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 30.8 m-20 -42.21 -58.49 2.13 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 0.78 . . . . 0.0 109.305 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 63.5 mt -40.37 -61.39 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.143 . . . . 0.0 109.309 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 7.6 mm100 -42.12 -61.9 1.05 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 110.33 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' ARG . . . . . . . . . . . . . 1.8 mpt_? -45.26 -56.34 4.95 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 110.343 179.927 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.736 ' HA ' HG23 ' A' ' 60' ' ' THR . 43.5 mt -44.3 -52.3 1.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 0.0 109.281 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 3.0 t -66.35 -35.21 79.78 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.128 . . . . 0.0 110.013 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' GLN . . . . . 0.436 ' O ' ' N ' ' A' ' 31' ' ' ALA . 12.6 mt-30 -62.98 -66.14 0.58 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 110.284 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.481 ' HB3' ' OG1' ' A' ' 60' ' ' THR . . . -46.72 -42.8 17.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 0.0 109.322 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 30' ' ' THR . . . . . 0.739 HG21 ' HB3' ' A' ' 106' ' ' ASN . 2.0 m -57.47 -31.31 65.83 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.486 1.116 . . . . 0.0 110.418 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -76.27 -40.53 51.51 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.459 1.099 . . . . 0.0 109.315 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 32' ' ' GLN . . . . . 0.474 ' HB2' HD22 ' A' ' 56' ' ' LEU . 0.3 OUTLIER -60.34 -40.91 92.35 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 0.0 110.329 179.993 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.985 HG22 ' HE1' ' A' ' 37' ' ' MET . 4.0 mt -61.62 -47.49 93.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.145 . . . . 0.0 109.327 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . 0.727 ' HE2' HG22 ' A' ' 110' ' ' VAL . 19.7 mttm -64.91 -37.6 88.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.469 1.105 . . . . 0.0 109.305 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -71.61 -34.19 69.63 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 109.282 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.659 HD13 ' HB3' ' A' ' 52' ' ' ASN . 30.5 mt -83.35 -24.35 32.11 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.51 1.131 . . . . 0.0 109.25 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 37' ' ' MET . . . . . 0.985 ' HE1' HG22 ' A' ' 33' ' ' ILE . 1.0 OUTLIER -58.15 -48.41 80.36 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.521 1.138 . . . . 0.0 110.957 -179.956 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 0.0 109.975 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 52' ' ' ASN . . . . . 0.659 ' HB3' HD13 ' A' ' 36' ' ' LEU . 8.7 t-20 . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 53' ' ' LEU . . . . . . . . . . . . . 18.8 mt -46.02 -62.95 1.11 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.544 1.153 . . . . 0.0 109.28 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 16.8 mt-30 -49.8 -65.21 0.6 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.558 1.161 . . . . 0.0 110.333 -179.968 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -42.76 -53.07 4.73 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.565 1.165 . . . . 0.0 110.278 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 56' ' ' LEU . . . . . 0.543 ' CD1' ' CD1' ' A' ' 36' ' ' LEU . 3.6 mt -54.07 -58.56 6.88 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 0.0 109.298 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 62.1 mt-30 -46.57 -62.12 1.51 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.142 . . . . 0.0 110.342 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -47.5 -57.32 5.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 109.56 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -39.28 -45.28 1.38 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.537 1.148 . . . . 0.0 109.965 -179.934 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 60' ' ' THR . . . . . 0.736 HG23 ' HA ' ' A' ' 26' ' ' ILE . 98.7 m -72.08 -46.21 57.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.556 1.16 . . . . 0.0 110.41 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -44.1 -53.4 6.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.475 1.11 . . . . 0.0 109.289 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 62' ' ' GLN . . . . . 0.422 ' O ' ' C ' ' A' ' 63' ' ' LEU . 1.4 mt-30 -59.39 -59.97 4.6 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.438 1.086 . . . . 0.0 110.282 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 63' ' ' LEU . . . . . 0.422 ' C ' ' O ' ' A' ' 62' ' ' GLN . 9.5 mt -38.32 -60.33 0.79 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.494 1.121 . . . . 0.0 109.271 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -42.81 -60.68 1.5 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 109.342 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -42.96 -51.44 5.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 0.0 109.303 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -58.51 -48.84 79.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.522 1.139 . . . . 0.0 110.274 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 1.6 m -53.57 -53.14 55.96 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 0.0 110.386 -179.966 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 23.0 t30 -56.94 -41.8 78.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 0.0 109.34 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 19.4 mm-40 -61.51 -40.29 94.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.517 1.135 . . . . 0.0 110.303 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . 0.434 HD22 HG23 ' A' ' 15' ' ' ILE . 76.5 mt -70.08 -48.63 56.95 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 109.275 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 71' ' ' LEU . . . . . 0.918 HD13 ' SD ' ' A' ' 97' ' ' MET . 87.7 mt -53.62 -20.92 5.81 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 6.2 mtpp -88.21 -37.79 15.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.108 . . . . 0.0 109.303 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 73' ' ' GLU . . . . . 0.572 ' HG3' HD13 ' A' ' 15' ' ' ILE . 5.7 pt-20 -76.83 -23.07 52.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 110.3 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 74' ' ' LEU . . . . . 0.613 HD11 HG12 ' A' ' 16' ' ' ILE . 0.5 OUTLIER -66.01 -67.42 0.45 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.522 1.139 . . . . 0.0 109.285 -179.969 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -54.73 -23.74 30.41 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.482 1.114 . . . . 0.0 110.989 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -61.6 -44.41 97.05 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.526 0.78 . . . . 0.0 109.995 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . 0.585 HD11 HD12 ' A' ' 15' ' ' ILE . 62.1 mt -43.22 157.33 0.25 Allowed Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.125 . . . . 0.0 109.306 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 -172.63 1.31 Allowed 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.438 1.757 . . . . 0.0 110.975 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.2 mt -113.36 148.11 38.9 Favored Pre-proline 0 C--N 1.326 -0.453 0 O-C-N 124.449 1.093 . . . . 0.0 109.328 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 140.39 25.37 Favored 'Trans proline' 0 C--N 1.359 1.13 0 O-C-N 124.485 1.781 . . . . 0.0 111.018 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 1.8 mp -47.93 -24.87 1.15 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 109.258 -179.97 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -91.33 136.67 32.94 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.113 . . . . 0.0 109.997 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 19.6 m -78.23 -18.89 54.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.479 1.112 . . . . 0.0 110.394 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -69.81 -33.08 71.85 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 109.992 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 35.4 mm-40 -86.38 -16.1 38.36 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.128 . . . . 0.0 110.289 -179.966 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 68.4 mt-30 -66.5 -66.98 0.48 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.116 . . . . 0.0 110.281 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 13.5 ptt180 -55.32 -41.33 72.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.497 1.123 . . . . 0.0 110.312 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 56.9 mm-40 -60.61 -29.37 69.18 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.5 1.125 . . . . 0.0 110.31 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 3.4 mt-30 -73.41 -61.03 1.97 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.548 1.155 . . . . 0.0 110.288 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 1.5 ptt180 -56.63 -38.51 72.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.481 1.113 . . . . 0.0 110.315 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 53.2 mt -59.87 -52.02 67.21 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 109.33 179.951 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 9.2 mm100 -53.72 -41.45 67.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 110.34 179.94 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -69.07 -44.34 72.78 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.569 1.168 . . . . 0.0 109.291 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 20.2 mm-40 -48.58 -46.1 38.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 110.285 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 8.4 mmt180 -67.96 -41.3 82.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.469 1.106 . . . . 0.0 110.292 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 96' ' ' LEU . . . . . 0.608 HD11 HD13 ' A' ' 16' ' ' ILE . 25.8 mt -54.28 -47.42 72.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.293 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 97' ' ' MET . . . . . 0.918 ' SD ' HD13 ' A' ' 71' ' ' LEU . 33.3 mmm -59.14 -48.84 80.13 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 110.997 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -59.4 -59.57 5.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.261 -179.946 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -45.93 -56.37 5.56 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.549 1.156 . . . . 0.0 109.315 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 36.7 t80 -52.09 -45.33 64.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 0.0 110.991 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 101' ' ' SER . . . . . 0.42 ' O ' ' N ' ' A' ' 104' ' ' LEU . 0.1 OUTLIER -56.68 -56.92 15.3 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.136 . . . . 0.0 109.988 -179.971 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -47.43 -37.16 11.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 109.334 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -75.82 -34.89 60.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.109 . . . . 0.0 109.317 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . 0.42 ' N ' ' O ' ' A' ' 101' ' ' SER . 11.2 tp -64.37 -61.51 2.18 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.46 1.1 . . . . 0.0 109.31 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 53.9 t-20 -41.71 -45.84 3.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.111 . . . . 0.0 109.305 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 106' ' ' ASN . . . . . 0.739 ' HB3' HG21 ' A' ' 30' ' ' THR . 1.3 m-20 -49.22 -60.57 2.69 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 109.331 179.96 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 107' ' ' PHE . . . . . . . . . . . . . 6.0 t80 -50.4 -46.96 56.55 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.538 1.149 . . . . 0.0 111.033 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 29.6 mt-30 -56.77 -59.78 4.52 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.511 1.132 . . . . 0.0 110.288 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -52.76 -21.81 4.54 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.535 1.147 . . . . 0.0 109.328 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 110' ' ' VAL . . . . . 0.904 ' O ' HG23 ' A' ' 114' ' ' VAL . 23.1 t -87.33 -40.72 14.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.484 1.115 . . . . 0.0 109.312 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 2.1 pt20 -56.94 -38.12 72.49 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.521 1.138 . . . . 0.0 110.301 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.23 -50.95 23.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.457 1.098 . . . . 0.0 110.299 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -57.82 -41.31 81.95 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.488 1.117 . . . . 0.0 110.29 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 114' ' ' VAL . . . . . 0.904 HG23 ' O ' ' A' ' 110' ' ' VAL . 96.2 t -59.0 -51.79 68.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.45 1.094 . . . . 0.0 109.276 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 49.7 m -54.37 -51.04 66.04 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 1.145 . . . . 0.0 110.027 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -46.29 -44.09 16.3 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.432 1.082 . . . . 0.0 110.291 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -59.28 -53.11 61.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.412 1.07 . . . . 0.0 109.313 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 3.5 mm-40 . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.481 1.113 . . . . 0.0 110.337 179.97 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . 0.459 ' O ' ' N ' ' A' ' 14' ' ' SER . 3.7 m-20 . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.276 -0.639 . . . . 0.0 109.276 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' PHE . . . . . 0.684 ' CE2' ' CD2' ' A' ' 74' ' ' LEU . 27.7 t80 -38.42 -56.56 1.24 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 111.026 179.94 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 7.1 t -60.53 -36.71 79.07 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.504 1.128 . . . . 0.0 110.001 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . 0.459 ' N ' ' O ' ' A' ' 11' ' ' ASP . 71.7 m -68.59 -34.45 75.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.969 -179.945 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . 0.703 HD12 HD11 ' A' ' 77' ' ' LEU . 36.5 mt -80.89 -38.2 16.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 0.0 109.312 -180.0 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' ILE . . . . . 0.913 HG12 HD11 ' A' ' 74' ' ' LEU . 0.6 OUTLIER -63.98 -69.57 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.099 . . . . 0.0 109.313 179.995 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -38.71 -56.94 1.26 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 110.268 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 23.6 m -53.41 -47.24 69.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.492 1.12 . . . . 0.0 110.352 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 26.5 m -55.07 -48.94 72.84 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 0.0 108.25 -179.929 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 15.1 t -47.99 -47.49 33.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.525 1.141 . . . . 0.0 109.989 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -58.09 -57.75 18.21 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.467 1.104 . . . . 0.0 110.994 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . 0.47 ' HA ' HD22 ' A' ' 63' ' ' LEU . 24.2 m-80 -41.23 -59.21 1.58 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 0.756 . . . . 0.0 109.268 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . 0.734 ' HA ' HD12 ' A' ' 26' ' ' ILE . 46.8 mt -46.99 -61.74 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 109.296 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 4.0 mm-40 -40.48 -61.23 0.95 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 110.312 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' ARG . . . . . 0.589 ' HB3' HD13 ' A' ' 63' ' ' LEU . 4.2 mpt_? -51.24 -55.26 19.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 110.331 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.863 ' HA ' HG23 ' A' ' 60' ' ' THR . 39.5 mt -40.6 -55.03 0.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.447 1.092 . . . . 0.0 109.29 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 96.0 p -64.33 -42.97 96.01 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.477 1.111 . . . . 0.0 110.044 179.964 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' GLN . . . . . 0.422 ' O ' ' N ' ' A' ' 31' ' ' ALA . 7.8 mt-30 -53.41 -65.87 0.49 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.118 . . . . 0.0 110.278 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.644 ' O ' HD12 ' A' ' 33' ' ' ILE . . . -48.56 -40.39 27.0 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.516 1.135 . . . . 0.0 109.263 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 30' ' ' THR . . . . . 0.763 HG21 ' HB3' ' A' ' 106' ' ' ASN . 2.2 m -61.31 -27.09 68.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 0.0 110.437 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . 0.422 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -80.87 -37.12 30.4 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.536 1.147 . . . . 0.0 109.323 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 32' ' ' GLN . . . . . 0.787 ' HB3' HD13 ' A' ' 56' ' ' LEU . 0.1 OUTLIER -61.83 -37.77 85.7 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.49 1.118 . . . . 0.0 110.31 179.951 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.644 HD12 ' O ' ' A' ' 29' ' ' ALA . 2.0 mt -66.03 -45.39 90.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 109.307 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . 0.749 ' HE2' HG22 ' A' ' 110' ' ' VAL . 23.9 mttm -67.97 -32.73 73.35 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.554 1.159 . . . . 0.0 109.318 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 8.0 t30 -76.31 -40.88 50.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.471 1.107 . . . . 0.0 109.313 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.441 HD13 ' HB3' ' A' ' 52' ' ' ASN . 52.0 mt -79.09 -13.46 59.73 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.523 1.14 . . . . 0.0 109.29 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 37' ' ' MET . . . . . 0.525 ' CE ' HG22 ' A' ' 33' ' ' ILE . 3.1 ttm -61.23 -65.6 0.67 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 0.0 110.957 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 21.2 m . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 0.0 110.041 179.99 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 52' ' ' ASN . . . . . 0.505 ' O ' HD12 ' A' ' 56' ' ' LEU . 5.7 t-20 . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 53' ' ' LEU . . . . . . . . . . . . . 12.5 mt -66.41 -59.92 3.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.141 . . . . 0.0 109.27 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 3.7 mm-40 -47.75 -57.83 5.08 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.46 1.1 . . . . 0.0 110.28 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -47.29 -44.57 23.44 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 110.286 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 56' ' ' LEU . . . . . 0.787 HD13 ' HB3' ' A' ' 32' ' ' GLN . 7.3 mt -70.26 -45.25 66.78 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.267 -179.946 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 57' ' ' GLN . . . . . 0.677 HE22 HG11 ' A' ' 114' ' ' VAL . 41.0 mt-30 -57.39 -56.82 16.89 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 110.319 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 3.3 t-160 -53.5 -53.5 50.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.148 . . . . 0.0 109.602 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -39.31 -59.18 1.09 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.511 1.132 . . . . 0.0 109.988 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 60' ' ' THR . . . . . 0.863 HG23 ' HA ' ' A' ' 26' ' ' ILE . 84.5 m -56.19 -46.03 79.58 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.475 1.109 . . . . 0.0 110.382 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 1.9 t30 -42.39 -56.35 3.03 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 0.0 109.293 -179.947 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 62' ' ' GLN . . . . . 0.414 ' O ' ' C ' ' A' ' 63' ' ' LEU . 17.2 mm-40 -57.9 -62.35 1.87 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 110.288 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 63' ' ' LEU . . . . . 0.589 HD13 ' HB3' ' A' ' 25' ' ' ARG . 12.4 mt -38.88 -56.11 1.43 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 109.299 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -48.86 -53.55 18.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.56 1.163 . . . . 0.0 109.344 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -48.11 -51.07 26.24 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 109.256 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 16.8 mt-10 -58.46 -45.28 88.92 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 110.284 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 67' ' ' THR . . . . . 0.418 ' HG1' ' H ' ' A' ' 67' ' ' THR . 0.6 OUTLIER -50.68 -51.84 45.62 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.135 . . . . 0.0 110.398 -179.964 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 12.1 t-20 -51.12 -61.43 2.23 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.143 . . . . 0.0 109.297 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 69' ' ' GLU . . . . . 0.52 ' O ' ' HG2' ' A' ' 73' ' ' GLU . 10.7 mt-10 -49.77 -57.0 8.21 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.455 1.097 . . . . 0.0 110.346 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . 0.527 HD22 HG23 ' A' ' 15' ' ' ILE . 27.9 mt -50.39 -43.17 54.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.108 . . . . 0.0 109.296 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 72.6 mt -68.25 -20.45 64.8 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.536 1.148 . . . . 0.0 109.281 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . 0.452 ' N ' ' O ' ' A' ' 69' ' ' GLU . 28.5 mtpt -82.54 -16.47 48.5 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.535 1.147 . . . . 0.0 109.235 -179.961 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 73' ' ' GLU . . . . . 0.599 ' HB2' HD13 ' A' ' 15' ' ' ILE . 0.2 OUTLIER -92.99 -40.75 10.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.471 1.107 . . . . 0.0 110.256 -179.964 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 74' ' ' LEU . . . . . 0.913 HD11 HG12 ' A' ' 16' ' ' ILE . 0.4 OUTLIER -47.1 -71.74 0.07 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.513 1.133 . . . . 0.0 109.317 179.999 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -51.72 -31.89 31.53 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.487 1.117 . . . . 0.0 110.985 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -58.6 -43.09 89.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 0.748 . . . . 0.0 109.983 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . 0.703 HD11 HD12 ' A' ' 15' ' ' ILE . 68.4 mt -45.5 154.31 0.53 Allowed Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 109.333 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 78' ' ' PRO . . . . . 0.632 ' C ' HD23 ' A' ' 79' ' ' LEU . 18.2 Cg_endo -74.98 169.17 23.21 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.534 1.807 . . . . 0.0 111.018 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 79' ' ' LEU . . . . . 0.729 ' N ' HD23 ' A' ' 79' ' ' LEU . 0.2 OUTLIER -102.04 147.95 34.65 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.549 1.156 . . . . 0.0 109.296 179.98 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.96 160.21 40.56 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.494 1.786 . . . . 0.0 111.008 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -65.24 -29.97 70.81 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.45 1.094 . . . . 0.0 109.285 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 2.7 m -88.14 148.16 24.56 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.138 . . . . 0.0 110.009 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 87.8 m -83.6 -41.05 18.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 110.4 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -45.95 -29.84 1.56 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.459 1.1 . . . . 0.0 110.001 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 66.9 mm-40 -86.49 -38.06 17.65 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.515 1.134 . . . . 0.0 110.317 179.972 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 50.5 mt-30 -51.43 -51.63 53.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 110.332 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.86 -53.14 59.9 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 110.252 -179.948 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 71.1 mm-40 -54.03 -31.38 51.18 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 110.321 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 7.5 mt-30 -72.92 -67.48 0.56 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.541 1.15 . . . . 0.0 110.294 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -52.35 -35.31 50.82 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.472 1.107 . . . . 0.0 110.291 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 52.9 mt -62.22 -50.38 72.0 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.137 . . . . 0.0 109.305 -179.96 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -52.1 -52.56 50.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.45 1.093 . . . . 0.0 110.267 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 93' ' ' LYS . . . . . 0.514 ' HG3' HD13 ' A' ' 74' ' ' LEU . 0.0 OUTLIER -59.27 -52.03 67.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.262 -179.966 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 17.9 mm-40 -44.76 -40.22 5.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 0.0 110.288 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 95' ' ' ARG . . . . . 0.402 ' NH1' ' HB2' ' A' ' 95' ' ' ARG . 0.8 OUTLIER -73.97 -38.96 64.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 110.304 -179.984 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 96' ' ' LEU . . . . . 0.786 HD11 HD13 ' A' ' 16' ' ' ILE . 89.9 mt -58.28 -39.92 80.53 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.543 1.152 . . . . 0.0 109.294 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -66.49 -56.37 11.22 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.472 1.107 . . . . 0.0 111.0 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -54.51 -61.14 2.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.105 . . . . 0.0 109.277 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 11.3 m-20 -47.61 -47.74 28.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.486 1.116 . . . . 0.0 109.26 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 100' ' ' PHE . . . . . 0.407 ' HB2' HD11 ' A' ' 23' ' ' ILE . 37.0 t80 -60.04 -41.52 92.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 0.0 110.963 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -63.06 -56.57 15.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 110.019 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -47.46 -38.87 14.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 109.3 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -75.02 -39.0 61.36 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.415 1.072 . . . . 0.0 109.278 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 9.1 tp -61.3 -62.1 2.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.538 1.149 . . . . 0.0 109.322 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 11.7 t-20 -41.34 -45.53 3.05 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.286 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 106' ' ' ASN . . . . . 0.763 ' HB3' HG21 ' A' ' 30' ' ' THR . 0.7 OUTLIER -49.9 -59.13 4.15 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.555 1.16 . . . . 0.0 109.301 -179.99 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 107' ' ' PHE . . . . . 0.412 ' O ' ' N ' ' A' ' 111' ' ' GLN . 6.5 t80 -50.94 -48.72 60.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 111.012 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 11.9 mt-30 -54.95 -57.39 11.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.142 . . . . 0.0 110.31 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -55.58 -21.2 16.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 0.0 109.267 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 110' ' ' VAL . . . . . 0.749 HG22 ' HE2' ' A' ' 34' ' ' LYS . 28.5 t -89.05 -30.89 5.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.561 1.163 . . . . 0.0 109.304 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 111' ' ' GLN . . . . . 0.412 ' N ' ' O ' ' A' ' 107' ' ' PHE . 1.9 pt20 -70.0 -35.49 74.42 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.547 1.155 . . . . 0.0 110.252 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.39 -31.88 54.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 0.0 110.293 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.44 -30.91 60.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 0.0 110.29 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 114' ' ' VAL . . . . . 0.691 HG23 ' O ' ' A' ' 110' ' ' VAL . 17.3 t -67.13 -52.36 44.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.462 1.101 . . . . 0.0 109.285 -179.953 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 4.7 m -49.34 -61.17 2.24 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.117 . . . . 0.0 109.996 179.967 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 3.8 mt-10 -43.21 -46.28 6.0 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.555 1.16 . . . . 0.0 110.281 -179.978 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 10.9 tptt -56.4 -62.31 1.81 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 109.294 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 3.8 mm-40 . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.426 1.079 . . . . 0.0 110.323 -179.997 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . 0.454 ' O ' ' N ' ' A' ' 14' ' ' SER . 79.5 m-20 . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.319 -0.622 . . . . 0.0 109.319 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' PHE . . . . . 0.821 ' CE1' HD11 ' A' ' 16' ' ' ILE . 31.0 t80 -35.77 -58.14 0.63 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.525 1.141 . . . . 0.0 110.966 -179.962 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 54.1 m -54.53 -44.67 73.01 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 110.023 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . 0.454 ' N ' ' O ' ' A' ' 11' ' ' ASP . 44.7 m -60.29 -29.44 68.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.991 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . 0.882 HD12 HD11 ' A' ' 77' ' ' LEU . 15.4 mt -86.0 -30.23 6.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.114 . . . . 0.0 109.323 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' ILE . . . . . 0.821 HD11 ' CE1' ' A' ' 12' ' ' PHE . 3.3 mm -61.01 -66.33 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.145 . . . . 0.0 109.317 179.93 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -41.46 -57.95 2.04 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.444 1.09 . . . . 0.0 110.295 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 46.0 m -51.94 -44.17 63.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 110.394 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 23.4 m -60.63 -51.85 67.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 108.296 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 17.9 t -53.67 -61.04 2.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 0.0 110.005 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -46.07 -58.75 5.47 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.445 1.091 . . . . 0.0 110.994 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 50.9 m-20 -41.83 -58.19 2.1 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.495 0.762 . . . . 0.0 109.269 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . 0.571 ' HA ' HD12 ' A' ' 26' ' ' ILE . 34.6 mt -44.13 -61.59 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.45 1.094 . . . . 0.0 109.326 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 2.3 mt-30 -40.57 -62.67 0.74 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 0.0 110.282 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' ARG . . . . . 0.428 ' O ' ' N ' ' A' ' 29' ' ' ALA . 0.0 OUTLIER -43.7 -59.84 2.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.502 1.126 . . . . 0.0 110.289 179.997 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.732 ' HA ' HG23 ' A' ' 60' ' ' THR . 7.4 mt -39.64 -59.08 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.0 109.294 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -60.21 -40.38 89.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.553 1.158 . . . . 0.0 109.941 -179.931 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' GLN . . . . . 0.448 ' O ' ' N ' ' A' ' 31' ' ' ALA . 17.2 mt-30 -61.29 -66.57 0.51 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 0.0 110.331 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.428 ' N ' ' O ' ' A' ' 25' ' ' ARG . . . -45.04 -44.5 10.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 109.254 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 30' ' ' THR . . . . . 0.767 HG21 ' HB3' ' A' ' 106' ' ' ASN . 1.5 m -54.86 -35.55 64.14 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.125 . . . . 0.0 110.406 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -70.92 -44.31 66.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 109.308 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 32' ' ' GLN . . . . . 0.406 ' NE2' HD21 ' A' ' 56' ' ' LEU . 0.7 OUTLIER -53.37 -45.05 69.07 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 110.299 179.994 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 1.03 HG22 ' HE1' ' A' ' 37' ' ' MET . 4.6 mt -59.82 -50.84 78.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.124 . . . . 0.0 109.298 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . 0.595 ' CE ' HG22 ' A' ' 30' ' ' THR . 17.9 mtmt -57.83 -37.33 73.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 109.309 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 1.5 m120 -71.74 -44.89 63.31 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.259 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.521 ' CD1' ' CD1' ' A' ' 56' ' ' LEU . 13.6 mt -71.02 -19.61 62.49 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.109 . . . . 0.0 109.298 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 37' ' ' MET . . . . . 1.03 ' HE1' HG22 ' A' ' 33' ' ' ILE . 0.6 OUTLIER -67.7 -52.02 42.74 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 111.048 -179.99 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.121 . . . . 0.0 109.981 179.948 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 52' ' ' ASN . . . . . 0.478 ' O ' ' N ' ' A' ' 56' ' ' LEU . 12.5 m-20 . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.334 -0.617 . . . . 0.0 109.334 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 53' ' ' LEU . . . . . 0.401 ' C ' ' O ' ' A' ' 52' ' ' ASN . 25.6 mt -40.22 -48.05 2.53 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 0.0 109.309 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -71.17 -37.12 72.21 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.522 1.138 . . . . 0.0 110.333 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . 0.466 ' N ' ' O ' ' A' ' 52' ' ' ASN . 0.9 OUTLIER -69.12 -23.46 63.99 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.108 . . . . 0.0 110.24 -179.98 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 56' ' ' LEU . . . . . 0.521 ' CD1' ' CD1' ' A' ' 36' ' ' LEU . 4.0 mt -83.02 -46.47 12.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 0.0 109.291 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 57' ' ' GLN . . . . . 0.455 ' NE2' HG11 ' A' ' 114' ' ' VAL . 46.5 mt-30 -55.9 -55.26 34.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 0.0 110.312 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 9.2 t-160 -52.74 -59.43 4.49 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 109.593 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -39.73 -55.39 1.93 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 109.976 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 60' ' ' THR . . . . . 0.732 HG23 ' HA ' ' A' ' 26' ' ' ILE . 90.2 m -64.91 -43.6 92.32 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.515 1.134 . . . . 0.0 110.399 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 5.1 t30 -45.9 -56.44 5.43 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.518 1.136 . . . . 0.0 109.276 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 62' ' ' GLN . . . . . 0.42 ' O ' ' C ' ' A' ' 63' ' ' LEU . 4.6 mm-40 -59.76 -59.22 5.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 110.257 -179.958 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 63' ' ' LEU . . . . . 0.42 ' C ' ' O ' ' A' ' 62' ' ' GLN . 11.3 mt -38.62 -58.95 0.98 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.534 1.146 . . . . 0.0 109.284 -179.933 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -46.74 -59.67 2.89 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 109.254 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.6 -52.77 2.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 109.304 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -60.03 -48.76 80.39 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.127 . . . . 0.0 110.341 179.952 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 1.3 m -48.36 -57.11 6.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.139 . . . . 0.0 110.35 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 1.5 t-20 -55.79 -39.53 71.41 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.509 1.131 . . . . 0.0 109.295 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -64.92 -44.99 87.71 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 110.257 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 69.3 mt -67.67 -48.13 67.52 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.145 . . . . 0.0 109.27 -179.953 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 74.9 mt -53.56 -20.87 5.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.141 . . . . 0.0 109.296 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 12.0 mtpp -88.13 -40.79 13.48 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.442 1.089 . . . . 0.0 109.272 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 73' ' ' GLU . . . . . 0.424 ' HG3' HD13 ' A' ' 15' ' ' ILE . 6.4 pt-20 -73.0 -25.84 61.12 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 110.304 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 74' ' ' LEU . . . . . 0.493 HD22 ' CE2' ' A' ' 12' ' ' PHE . 0.5 OUTLIER -64.82 -67.15 0.46 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.1 . . . . 0.0 109.295 -179.987 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -54.48 -26.13 36.89 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.48 1.113 . . . . 0.0 110.979 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -61.05 -41.42 96.55 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.513 0.773 . . . . 0.0 109.987 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . 0.882 HD11 HD12 ' A' ' 15' ' ' ILE . 48.8 mt -46.77 156.99 0.49 Allowed Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.508 1.13 . . . . 0.0 109.305 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 -168.51 0.52 Allowed 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.45 1.763 . . . . 0.0 110.973 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.2 mt -122.68 147.3 50.26 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.13 . . . . 0.0 109.312 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 80' ' ' PRO . . . . . 0.432 ' HG2' ' CB ' ' A' ' 85' ' ' GLU . 18.4 Cg_endo -74.91 163.99 34.37 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.44 1.758 . . . . 0.0 111.03 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -67.67 -31.44 71.42 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.133 . . . . 0.0 109.263 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -82.6 126.75 32.66 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.479 1.112 . . . . 0.0 109.956 -179.959 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 87.3 m -66.19 -37.61 86.01 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.471 1.107 . . . . 0.0 110.426 179.961 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 84' ' ' SER . . . . . 0.479 ' O ' ' CG ' ' A' ' 88' ' ' GLN . 24.5 m -51.7 -28.61 15.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.12 . . . . 0.0 110.014 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 85' ' ' GLU . . . . . 0.432 ' CB ' ' HG2' ' A' ' 80' ' ' PRO . 48.9 mm-40 -89.11 -35.5 16.26 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.46 1.1 . . . . 0.0 110.304 -179.957 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 77.5 mt-30 -50.48 -64.89 0.67 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 0.0 110.315 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 87' ' ' ARG . . . . . 0.513 ' CZ ' ' HB3' ' A' ' 87' ' ' ARG . 4.9 ptp180 -56.92 -50.66 71.91 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.48 1.112 . . . . 0.0 110.28 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 88' ' ' GLN . . . . . 0.479 ' CG ' ' O ' ' A' ' 84' ' ' SER . 65.4 mm-40 -51.09 -24.14 3.73 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 0.0 110.305 -179.951 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 89' ' ' GLN . . . . . 0.42 ' HG2' ' CZ ' ' A' ' 12' ' ' PHE . 0.9 OUTLIER -78.63 -65.93 0.92 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.453 1.096 . . . . 0.0 110.297 179.98 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -57.5 -33.89 68.51 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 0.0 110.312 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . 0.401 HD23 ' HA ' ' A' ' 91' ' ' LEU . 20.3 mt -58.84 -54.26 49.11 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.457 1.098 . . . . 0.0 109.291 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 15.2 mm100 -53.23 -62.82 1.4 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.13 . . . . 0.0 110.28 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 1.6 ttpt -46.02 -58.37 3.64 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.428 1.08 . . . . 0.0 109.308 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 23.4 mm-40 -41.32 -55.01 2.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.317 179.966 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 13.6 mmt85 -58.79 -46.3 87.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.508 1.13 . . . . 0.0 110.254 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 96' ' ' LEU . . . . . . . . . . . . . 1.4 mt -54.81 -42.57 72.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 109.276 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 5.7 mtp -60.76 -50.39 73.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.13 . . . . 0.0 110.998 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -63.93 -37.89 89.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.52 1.138 . . . . 0.0 109.334 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 67.2 m-20 -62.69 -59.25 5.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.46 1.1 . . . . 0.0 109.323 179.943 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 100' ' ' PHE . . . . . 0.43 ' O ' ' N ' ' A' ' 104' ' ' LEU . 42.8 t80 -49.17 -40.32 32.58 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 0.0 110.976 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -56.28 -58.61 7.23 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.528 1.143 . . . . 0.0 110.05 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -48.46 -41.29 29.15 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.481 1.113 . . . . 0.0 109.299 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -72.13 -35.79 69.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.535 1.147 . . . . 0.0 109.275 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . 0.43 ' N ' ' O ' ' A' ' 100' ' ' PHE . 10.2 tp -62.54 -59.18 5.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.128 . . . . 0.0 109.324 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 34.5 t-20 -44.85 -47.34 11.07 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.433 1.083 . . . . 0.0 109.335 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 106' ' ' ASN . . . . . 0.767 ' HB3' HG21 ' A' ' 30' ' ' THR . 1.6 m-20 -47.22 -56.51 6.57 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.114 . . . . 0.0 109.283 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 107' ' ' PHE . . . . . . . . . . . . . 6.7 t80 -53.46 -44.69 69.11 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 0.0 110.982 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 28.4 mt-30 -56.7 -62.06 1.99 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 110.295 -179.953 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -50.17 -25.12 3.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.535 1.147 . . . . 0.0 109.282 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 110' ' ' VAL . . . . . 0.779 ' O ' HG23 ' A' ' 114' ' ' VAL . 23.4 t -83.6 -40.12 15.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 109.283 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 1.8 pt20 -56.74 -38.05 71.87 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 110.338 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 112' ' ' ARG . . . . . 0.493 ' C ' ' CD ' ' A' ' 112' ' ' ARG . 0.0 OUTLIER -72.34 -53.75 11.46 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.507 1.13 . . . . 0.0 110.302 179.992 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -55.27 -42.55 73.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 110.287 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 114' ' ' VAL . . . . . 0.929 HG22 ' SD ' ' A' ' 37' ' ' MET . 78.1 t -62.01 -43.16 97.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 109.313 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 38.7 m -59.84 -54.79 42.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.437 1.086 . . . . 0.0 109.98 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 4.6 mt-10 -46.56 -38.2 9.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 110.308 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 1.5 tmmt? -60.75 -56.02 26.26 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 109.324 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 3.5 mm-40 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 110.3 179.985 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . 0.449 ' O ' ' N ' ' A' ' 14' ' ' SER . 1.6 m-20 . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.278 -0.638 . . . . 0.0 109.278 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' PHE . . . . . 0.693 ' CE1' ' CD2' ' A' ' 74' ' ' LEU . 32.2 t80 -38.77 -53.25 1.68 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.101 . . . . 0.0 111.024 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -60.98 -39.93 91.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.531 1.145 . . . . 0.0 109.998 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . 0.449 ' N ' ' O ' ' A' ' 11' ' ' ASP . 42.8 m -65.53 -39.22 91.53 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 0.0 110.002 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . 0.678 HD13 ' HB2' ' A' ' 73' ' ' GLU . 30.7 mt -75.97 -39.32 37.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 0.0 109.258 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' ILE . . . . . 0.917 HG12 HD11 ' A' ' 74' ' ' LEU . 0.8 OUTLIER -68.02 -67.09 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.441 1.088 . . . . 0.0 109.314 -179.965 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' GLN . . . . . 0.423 ' C ' ' O ' ' A' ' 16' ' ' ILE . 56.0 mt-30 -36.98 -49.52 0.83 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.53 1.144 . . . . 0.0 110.322 179.943 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 70.7 m -65.27 -45.03 86.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.438 1.086 . . . . 0.0 110.364 -179.958 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' CYS . . . . . 0.446 ' N ' ' O ' ' A' ' 16' ' ' ILE . 19.9 m -52.66 -61.89 1.99 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 108.304 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 10.5 t -45.49 -55.39 6.24 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.561 1.163 . . . . 0.0 110.028 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' GLY . . . . . 0.405 ' O ' ' C ' ' A' ' 22' ' ' ASN . . . -54.84 -60.85 8.05 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.5 1.125 . . . . 0.0 111.012 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . 0.405 ' C ' ' O ' ' A' ' 21' ' ' GLY . 92.9 m-20 -40.01 -56.45 1.84 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.477 0.751 . . . . 0.0 109.301 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 56.1 mt -43.42 -62.62 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.511 1.132 . . . . 0.0 109.361 179.961 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 25.9 mt-30 -41.8 -61.96 1.0 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.491 1.12 . . . . 0.0 110.291 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' ARG . . . . . 0.435 ' HB3' ' CD1' ' A' ' 63' ' ' LEU . 2.7 mpt_? -44.92 -57.07 4.03 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.449 1.093 . . . . 0.0 110.289 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.768 ' HA ' HG23 ' A' ' 60' ' ' THR . 87.2 mt -43.24 -63.98 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.549 1.156 . . . . 0.0 109.298 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 89.4 p -56.61 -42.42 78.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.465 1.103 . . . . 0.0 109.96 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' GLN . . . . . 0.425 ' O ' ' N ' ' A' ' 31' ' ' ALA . 2.0 mt-30 -54.92 -65.71 0.53 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 110.331 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.547 ' HB3' ' OG1' ' A' ' 60' ' ' THR . . . -49.51 -36.46 23.23 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.496 1.122 . . . . 0.0 109.295 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 30' ' ' THR . . . . . 0.761 HG23 HG21 ' A' ' 110' ' ' VAL . 1.4 m -64.94 -27.81 69.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 0.0 110.425 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . 0.425 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -75.0 -42.01 58.36 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.465 1.103 . . . . 0.0 109.323 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 32' ' ' GLN . . . . . 0.544 HE21 HD11 ' A' ' 36' ' ' LEU . 1.0 OUTLIER -62.59 -49.44 75.23 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 110.279 179.97 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.673 HG22 ' CE ' ' A' ' 37' ' ' MET . 5.1 mt -48.87 -36.64 8.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 0.0 109.305 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . 0.806 ' HE2' HG22 ' A' ' 110' ' ' VAL . 16.3 mttm -76.82 -30.51 56.42 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.496 1.123 . . . . 0.0 109.272 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . 0.433 ' N ' ' O ' ' A' ' 32' ' ' GLN . 8.7 t-20 -76.38 -41.05 49.34 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.131 . . . . 0.0 109.298 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.579 ' CD1' ' CD1' ' A' ' 56' ' ' LEU . 11.3 mt -78.28 -14.07 59.58 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 109.283 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 37' ' ' MET . . . . . 0.673 ' CE ' HG22 ' A' ' 33' ' ' ILE . 3.6 ttm -64.39 -55.36 21.57 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.129 . . . . 0.0 110.982 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.552 1.157 . . . . 0.0 110.032 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 52' ' ' ASN . . . . . 0.477 ' HB3' HD13 ' A' ' 36' ' ' LEU . 2.7 t-20 . . . . . 0 N--CA 1.454 -0.255 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 53' ' ' LEU . . . . . . . . . . . . . 47.4 mt -41.17 -58.01 1.91 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 109.298 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -59.14 -34.54 72.18 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.502 1.126 . . . . 0.0 110.287 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . 0.443 ' N ' ' O ' ' A' ' 52' ' ' ASN . 0.0 OUTLIER -71.88 -27.2 62.7 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.498 1.124 . . . . 0.0 110.282 180.0 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 56' ' ' LEU . . . . . 0.579 ' CD1' ' CD1' ' A' ' 36' ' ' LEU . 3.4 mt -87.58 -25.78 23.43 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.45 1.094 . . . . 0.0 109.284 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 75.2 mt-30 -80.67 -49.48 11.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.491 1.119 . . . . 0.0 110.275 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 58' ' ' HIS . . . . . 0.483 ' NE2' ' NE2' ' A' ' 62' ' ' GLN . 44.6 t60 -55.64 -55.93 26.33 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.522 1.138 . . . . 0.0 109.562 -179.951 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 1.1 m -46.03 -54.39 8.53 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.469 1.105 . . . . 0.0 109.949 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 60' ' ' THR . . . . . 0.768 HG23 ' HA ' ' A' ' 26' ' ' ILE . 84.9 m -62.07 -43.49 98.72 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 110.408 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 26.5 t30 -47.6 -62.96 1.19 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 109.297 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 62' ' ' GLN . . . . . 0.483 ' NE2' ' NE2' ' A' ' 58' ' ' HIS . 2.9 mt-30 -52.9 -57.3 10.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.541 1.151 . . . . 0.0 110.311 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 63' ' ' LEU . . . . . 0.435 ' CD1' ' HB3' ' A' ' 25' ' ' ARG . 11.4 mt -39.53 -51.76 2.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 0.0 109.315 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -52.97 -54.36 36.19 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.469 1.106 . . . . 0.0 109.295 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 6.2 mttt -52.84 -39.65 62.69 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.544 1.153 . . . . 0.0 109.302 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 9.3 mt-10 -68.47 -46.95 68.38 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 110.312 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 67' ' ' THR . . . . . 0.443 HG21 ' CD1' ' A' ' 100' ' ' PHE . 2.5 m -53.42 -50.39 65.31 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.464 1.103 . . . . 0.0 110.43 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 46.2 t30 -53.2 -54.17 39.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.563 1.165 . . . . 0.0 109.266 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 69' ' ' GLU . . . . . 0.505 ' O ' ' HG2' ' A' ' 73' ' ' GLU . 6.5 mt-10 -58.77 -59.2 5.8 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.129 . . . . 0.0 110.304 -179.959 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . 0.49 ' O ' HG21 ' A' ' 15' ' ' ILE . 37.4 mt -49.85 -40.46 42.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.507 1.13 . . . . 0.0 109.295 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 76.0 mt -70.18 -21.46 63.05 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.437 1.086 . . . . 0.0 109.329 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . 0.485 ' N ' ' O ' ' A' ' 69' ' ' GLU . 5.0 mtpt -81.73 -17.42 47.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.269 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 73' ' ' GLU . . . . . 0.678 ' HB2' HD13 ' A' ' 15' ' ' ILE . 1.8 mm-40 -92.08 -36.99 13.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 110.288 -179.963 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 74' ' ' LEU . . . . . 0.917 HD11 HG12 ' A' ' 16' ' ' ILE . 0.5 OUTLIER -49.16 -60.0 3.18 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.121 . . . . 0.0 109.3 -179.988 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -60.11 -37.99 93.69 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.524 1.14 . . . . 0.0 110.969 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 68.7 m -52.78 -41.96 64.57 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 0.755 . . . . 0.0 109.995 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . 0.616 HD11 HD12 ' A' ' 15' ' ' ILE . 80.6 mt -44.87 153.78 0.47 Allowed Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 0.0 109.343 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 -169.69 0.67 Allowed 'Trans proline' 0 C--N 1.359 1.119 0 O-C-N 124.528 1.804 . . . . 0.0 111.031 179.959 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.4 mt -126.9 146.32 57.02 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 0.0 109.354 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 165.75 30.69 Favored 'Trans proline' 0 C--N 1.359 1.127 0 O-C-N 124.501 1.79 . . . . 0.0 111.012 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -67.45 -33.27 74.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 109.311 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 2.3 m -84.01 146.84 27.75 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.504 1.128 . . . . 0.0 109.983 -179.966 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 32.5 m -83.7 -39.53 20.04 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.473 1.108 . . . . 0.0 110.363 -179.983 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 32.8 t -46.2 -30.74 2.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 110.013 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 30.1 mm-40 -86.68 -39.11 16.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.125 . . . . 0.0 110.372 179.961 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 60.2 mt-30 -51.79 -42.68 62.63 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 110.291 179.965 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -68.58 -62.96 1.16 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 110.296 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 75.8 mm-40 -44.2 -30.51 0.8 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.469 1.106 . . . . 0.0 110.334 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 8.7 mt-30 -70.11 -67.38 0.5 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 110.289 179.944 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 5.1 ptm180 -56.64 -36.0 69.0 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 0.0 110.306 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 28.8 mt -54.34 -49.87 68.74 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 109.347 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 92' ' ' GLN . . . . . 0.66 ' C ' HD12 ' A' ' 96' ' ' LEU . 19.8 mm100 -60.72 -50.26 74.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 110.323 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.55 -55.18 31.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.549 1.156 . . . . 0.0 109.291 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 6.1 mm-40 -47.22 -52.16 16.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 110.304 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -62.77 -45.82 90.91 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.119 . . . . 0.0 110.321 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 96' ' ' LEU . . . . . 0.66 HD12 ' C ' ' A' ' 92' ' ' GLN . 1.9 mt -57.75 -35.0 70.12 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.485 1.116 . . . . 0.0 109.357 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -70.52 -41.07 73.07 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.55 1.156 . . . . 0.0 111.006 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -70.48 -54.82 10.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.559 1.162 . . . . 0.0 109.273 -179.961 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -48.68 -52.63 22.35 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 109.259 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 100' ' ' PHE . . . . . 0.443 ' CD1' HG21 ' A' ' 67' ' ' THR . 25.2 t80 -51.03 -41.04 59.57 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 111.037 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -59.55 -55.18 37.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 109.986 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -49.8 -35.96 24.6 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.436 1.085 . . . . 0.0 109.308 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -77.8 -33.42 52.52 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.51 1.131 . . . . 0.0 109.316 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 9.1 tp -67.94 -61.45 1.86 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 109.32 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 21.0 t-20 -44.12 -40.74 5.16 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 109.296 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 106' ' ' ASN . . . . . 0.755 ' HB3' HG21 ' A' ' 30' ' ' THR . 1.1 t-20 -54.06 -55.75 24.53 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.514 1.134 . . . . 0.0 109.283 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 107' ' ' PHE . . . . . 0.4 ' O ' ' N ' ' A' ' 111' ' ' GLN . 6.5 t80 -53.9 -44.69 70.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.45 1.094 . . . . 0.0 110.957 -179.955 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 108' ' ' GLN . . . . . 0.406 ' O ' ' N ' ' A' ' 111' ' ' GLN . 25.7 mt-30 -56.63 -64.54 0.84 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.149 . . . . 0.0 110.32 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -48.47 -24.78 1.39 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.566 1.166 . . . . 0.0 109.314 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 110' ' ' VAL . . . . . 0.806 HG22 ' HE2' ' A' ' 34' ' ' LYS . 27.1 t -84.35 -39.79 14.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.467 1.104 . . . . 0.0 109.275 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 111' ' ' GLN . . . . . 0.406 ' N ' ' O ' ' A' ' 108' ' ' GLN . 2.5 pt20 -58.62 -37.95 76.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.141 . . . . 0.0 110.323 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 112' ' ' ARG . . . . . 0.417 ' HD3' ' N ' ' A' ' 113' ' ' ARG . 0.0 OUTLIER -67.49 -58.89 3.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 110.292 -179.985 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 113' ' ' ARG . . . . . 0.417 ' N ' ' HD3' ' A' ' 112' ' ' ARG . 6.2 mtt180 -46.33 -39.43 10.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.103 . . . . 0.0 110.335 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 114' ' ' VAL . . . . . 0.48 HG23 ' O ' ' A' ' 110' ' ' VAL . 39.7 t -61.83 -54.07 39.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.572 1.17 . . . . 0.0 109.309 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 37.1 m -51.57 -37.44 49.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.125 . . . . 0.0 110.06 179.934 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -77.13 -36.35 55.51 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.474 1.109 . . . . 0.0 110.318 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -65.93 -40.49 91.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.457 1.098 . . . . 0.0 109.301 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 5.2 mm-40 . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 0.0 110.282 -179.988 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . 0.414 ' O ' ' N ' ' A' ' 15' ' ' ILE . 4.0 m-20 . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' PHE . . . . . 0.616 ' CE2' ' CD2' ' A' ' 74' ' ' LEU . 32.9 t80 -48.56 -49.6 35.75 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.124 . . . . 0.0 110.998 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -68.28 -25.66 65.27 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 110.007 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 66.2 m -79.64 -31.4 41.54 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.526 1.142 . . . . 0.0 110.016 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . 0.794 HD12 HD11 ' A' ' 77' ' ' LEU . 69.9 mt -83.61 -45.89 18.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.486 1.116 . . . . 0.0 109.302 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' ILE . . . . . 0.926 HD13 HD11 ' A' ' 96' ' ' LEU . 0.4 OUTLIER -51.97 -64.89 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.546 1.154 . . . . 0.0 109.286 -179.997 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 18.1 mt-30 -40.53 -43.91 1.96 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.54 1.15 . . . . 0.0 110.354 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 46.3 m -65.54 -44.09 87.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 110.39 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' CYS . . . . . 0.425 ' N ' ' O ' ' A' ' 16' ' ' ILE . 26.0 m -60.77 -54.03 50.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 0.0 108.343 179.949 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 18.8 t -43.81 -51.28 7.46 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.109 . . . . 0.0 109.96 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -57.47 -58.47 14.41 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.554 1.159 . . . . 0.0 110.996 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 61.4 m-20 -41.58 -58.96 1.76 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 0.763 . . . . 0.0 109.289 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 39.6 mt -44.12 -58.85 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.127 . . . . 0.0 109.257 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 4.5 mm-40 -43.94 -60.01 2.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 110.314 -179.948 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' ARG . . . . . 0.573 ' HB3' HD13 ' A' ' 63' ' ' LEU . 2.0 mpt_? -48.21 -53.25 17.63 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.549 1.155 . . . . 0.0 110.267 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.856 ' HA ' HG23 ' A' ' 60' ' ' THR . 91.7 mt -45.68 -53.96 1.88 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.545 1.153 . . . . 0.0 109.316 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -64.47 -35.86 82.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 109.979 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 28' ' ' GLN . . . . . 0.415 ' O ' ' N ' ' A' ' 31' ' ' ALA . 8.3 mt-30 -60.48 -64.93 0.78 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 110.31 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.545 ' HB3' ' OG1' ' A' ' 60' ' ' THR . . . -46.54 -41.78 14.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 0.0 109.364 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 30' ' ' THR . . . . . 0.782 HG23 HG21 ' A' ' 110' ' ' VAL . 1.5 m -57.92 -34.08 69.47 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.474 1.109 . . . . 0.0 110.451 179.931 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . 0.415 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -72.01 -39.51 69.15 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 109.316 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 32' ' ' GLN . . . . . 0.656 ' HB3' HD13 ' A' ' 56' ' ' LEU . 0.5 OUTLIER -58.61 -46.19 87.57 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 110.313 -179.995 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.714 HG22 ' CE ' ' A' ' 37' ' ' MET . 3.5 mt -59.33 -42.79 88.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.474 1.109 . . . . 0.0 109.308 179.958 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . 0.563 ' CE ' HG22 ' A' ' 30' ' ' THR . 22.3 mtmt -66.52 -40.0 88.92 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.44 1.087 . . . . 0.0 109.305 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 2.1 m-20 -68.24 -48.12 65.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.489 ' CB ' HD21 ' A' ' 53' ' ' LEU . 16.2 mt -64.78 -14.68 59.89 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.11 . . . . 0.0 109.267 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 37' ' ' MET . . . . . 0.714 ' CE ' HG22 ' A' ' 33' ' ' ILE . 2.3 ttm -75.96 -50.47 14.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.478 1.111 . . . . 0.0 110.977 180.0 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 0.0 110.017 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 1.2 m-20 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 53' ' ' LEU . . . . . 0.489 HD21 ' CB ' ' A' ' 36' ' ' LEU . 39.9 mt -54.65 -59.69 4.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 16.4 mt-30 -58.31 -21.46 49.26 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.517 1.136 . . . . 0.0 110.314 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -85.35 -26.88 26.23 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 110.3 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 56' ' ' LEU . . . . . 0.656 HD13 ' HB3' ' A' ' 32' ' ' GLN . 5.1 mt -84.19 -27.39 28.08 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.493 1.12 . . . . 0.0 109.286 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 57' ' ' GLN . . . . . 0.571 HE22 HG11 ' A' ' 114' ' ' VAL . 66.9 mt-30 -76.56 -52.86 8.93 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.48 1.113 . . . . 0.0 110.286 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 58' ' ' HIS . . . . . 0.436 ' CD2' HE21 ' A' ' 62' ' ' GLN . 3.5 t-160 -51.63 -57.96 7.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.133 . . . . 0.0 109.615 179.965 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -43.14 -60.29 1.72 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 109.969 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 60' ' ' THR . . . . . 0.856 HG23 ' HA ' ' A' ' 26' ' ' ILE . 95.5 m -58.05 -41.95 84.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 110.397 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -43.73 -53.29 5.96 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 109.302 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 62' ' ' GLN . . . . . 0.453 ' HA ' ' CE ' ' A' ' 65' ' ' LYS . 2.5 mt-30 -66.55 -57.84 6.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.496 1.123 . . . . 0.0 110.307 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 63' ' ' LEU . . . . . 0.573 HD13 ' HB3' ' A' ' 25' ' ' ARG . 7.4 mt -39.55 -37.82 0.53 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 109.312 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -66.56 -65.99 0.61 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 0.0 109.27 -179.959 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . 0.453 ' CE ' ' HA ' ' A' ' 62' ' ' GLN . 6.4 ptpt -47.95 -44.3 30.08 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.539 1.149 . . . . 0.0 109.282 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -53.21 -44.04 67.7 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 0.0 110.274 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 12.6 m -60.24 -44.38 95.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 110.421 179.939 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 25.3 t-20 -54.09 -41.19 67.96 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.534 1.146 . . . . 0.0 109.279 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -65.19 -40.97 94.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.109 . . . . 0.0 110.324 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . 0.426 HD22 HG23 ' A' ' 15' ' ' ILE . 91.2 mt -71.32 -44.15 65.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 0.0 109.303 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 71' ' ' LEU . . . . . 0.858 HD13 ' SD ' ' A' ' 97' ' ' MET . 87.8 mt -60.46 -20.52 60.2 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.539 1.149 . . . . 0.0 109.32 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . 0.415 ' HG2' ' N ' ' A' ' 73' ' ' GLU . 0.0 OUTLIER -89.63 -36.68 15.14 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 109.277 -179.98 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 73' ' ' GLU . . . . . 0.439 ' HG3' HD13 ' A' ' 15' ' ' ILE . 5.8 pt-20 -76.92 -27.96 55.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 110.311 -179.959 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 74' ' ' LEU . . . . . 0.616 ' CD2' ' CE2' ' A' ' 12' ' ' PHE . 0.3 OUTLIER -59.06 -68.96 0.22 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.125 . . . . 0.0 109.293 179.969 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -55.05 -26.04 40.73 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.475 1.11 . . . . 0.0 110.987 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -60.39 -39.91 89.01 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.477 0.751 . . . . 0.0 109.996 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . 0.794 HD11 HD12 ' A' ' 15' ' ' ILE . 49.9 mt -47.61 157.38 0.58 Allowed Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.476 1.11 . . . . 0.0 109.309 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 179.11 6.39 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.476 1.777 . . . . 0.0 111.018 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -113.93 148.27 39.56 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.518 1.136 . . . . 0.0 109.312 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 166.84 28.36 Favored 'Trans proline' 0 C--N 1.361 1.202 0 O-C-N 124.462 1.769 . . . . 0.0 110.985 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -68.68 -33.03 73.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 109.284 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -79.77 132.34 36.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 110.027 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 51.6 m -74.64 -23.87 58.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 110.382 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 27.3 p -66.03 -34.6 78.45 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 110.006 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 26.3 mm-40 -83.06 -16.55 46.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 110.256 -179.934 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 69.0 mt-30 -70.37 -51.77 27.38 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.484 1.115 . . . . 0.0 110.29 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 87' ' ' ARG . . . . . 0.436 ' CG ' ' N ' ' A' ' 88' ' ' GLN . 0.0 OUTLIER -61.67 -50.72 71.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 0.0 110.283 -179.998 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 88' ' ' GLN . . . . . 0.436 ' N ' ' CG ' ' A' ' 87' ' ' ARG . 16.0 mt-30 -50.78 -39.14 51.82 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.484 1.115 . . . . 0.0 110.307 -179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 3.2 mt-30 -60.8 -65.24 0.72 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 0.0 110.338 179.944 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 13.8 ptm180 -56.96 -33.51 67.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 110.322 179.962 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . 0.416 ' HA ' HD23 ' A' ' 91' ' ' LEU . 24.5 mt -62.11 -63.53 1.22 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 0.0 109.304 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 21.2 mm100 -44.48 -42.15 6.88 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.114 . . . . 0.0 110.343 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 93' ' ' LYS . . . . . 0.494 ' HA ' HD12 ' A' ' 96' ' ' LEU . 2.7 ttpt -68.57 -51.97 36.84 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.542 1.151 . . . . 0.0 109.283 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 4.5 mm-40 -41.81 -45.65 3.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.532 1.145 . . . . 0.0 110.324 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 4.8 mmp_? -69.33 -46.81 66.17 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.459 1.099 . . . . 0.0 110.291 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 96' ' ' LEU . . . . . 0.926 HD11 HD13 ' A' ' 16' ' ' ILE . 19.5 mt -49.4 -47.65 47.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 109.331 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 97' ' ' MET . . . . . 0.858 ' SD ' HD13 ' A' ' 71' ' ' LEU . 33.5 mmm -59.76 -55.73 30.68 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.449 1.093 . . . . 0.0 111.0 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -58.93 -33.51 70.66 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.478 1.112 . . . . 0.0 109.33 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 16.8 m-20 -70.02 -57.79 4.59 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 109.311 179.95 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 27.9 t80 -52.05 -31.47 30.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.145 . . . . 0.0 111.016 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -67.86 -57.15 6.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 110.005 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -47.45 -44.22 24.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.482 1.114 . . . . 0.0 109.331 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -69.8 -36.04 75.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.564 1.165 . . . . 0.0 109.313 179.962 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 11.7 tp -62.49 -63.11 1.33 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 109.295 -179.962 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 40.6 t30 -42.66 -40.65 2.83 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 109.268 -179.96 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 106' ' ' ASN . . . . . 0.486 ' HB3' HG21 ' A' ' 30' ' ' THR . 0.9 OUTLIER -55.03 -57.62 10.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 109.318 -179.965 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 107' ' ' PHE . . . . . . . . . . . . . 6.5 t80 -51.94 -40.89 61.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.515 1.134 . . . . 0.0 110.995 179.96 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 108' ' ' GLN . . . . . 0.453 ' O ' ' N ' ' A' ' 111' ' ' GLN . 21.8 mt-30 -59.1 -66.33 0.52 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.544 1.153 . . . . 0.0 110.296 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -45.58 -27.19 0.71 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 0.0 109.325 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 110' ' ' VAL . . . . . 0.782 HG21 HG23 ' A' ' 30' ' ' THR . 16.8 t -81.11 -42.13 19.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.474 1.109 . . . . 0.0 109.318 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 111' ' ' GLN . . . . . 0.453 ' N ' ' O ' ' A' ' 108' ' ' GLN . 2.7 pt20 -56.55 -38.5 71.99 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.431 1.082 . . . . 0.0 110.317 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 1.1 tmm_? -66.05 -61.19 2.17 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 110.335 179.946 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -45.27 -39.2 6.26 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.459 1.1 . . . . 0.0 110.327 179.965 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 114' ' ' VAL . . . . . 0.705 HG23 ' O ' ' A' ' 110' ' ' VAL . 71.1 t -62.69 -47.09 94.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.428 1.08 . . . . 0.0 109.322 179.945 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 12.6 m -55.22 -53.18 59.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 110.037 179.968 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 14.0 mt-10 -47.75 -44.5 28.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 110.253 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.83 -42.69 89.82 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 0.0 109.267 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 18.7 mm-40 . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 110.344 -179.986 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . 0.437 ' O ' ' N ' ' A' ' 14' ' ' SER . 11.0 t70 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.28 -0.637 . . . . 0.0 109.28 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' PHE . . . . . 0.43 ' CE1' HD11 ' A' ' 16' ' ' ILE . 23.9 t80 -42.05 -47.67 4.52 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.459 1.099 . . . . 0.0 110.999 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -67.57 -35.54 79.21 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.123 . . . . 0.0 109.967 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . 0.437 ' N ' ' O ' ' A' ' 11' ' ' ASP . 50.8 m -69.52 -35.21 75.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 109.98 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . 0.727 HD12 HD11 ' A' ' 77' ' ' LEU . 41.0 mt -76.66 -47.67 28.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.518 1.136 . . . . 0.0 109.282 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' ILE . . . . . 0.644 HD13 HD11 ' A' ' 96' ' ' LEU . 0.5 OUTLIER -52.99 -66.91 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.494 1.121 . . . . 0.0 109.334 179.997 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' GLN . . . . . 0.41 ' C ' ' O ' ' A' ' 16' ' ' ILE . 17.6 mt-30 -37.94 -53.99 1.31 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.476 1.11 . . . . 0.0 110.259 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 90.7 m -56.99 -50.01 74.0 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 110.429 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 25.1 m -50.92 -53.22 34.65 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.448 1.092 . . . . 0.0 108.268 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 29.5 t -43.04 -66.36 0.38 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.118 . . . . 0.0 110.005 -179.959 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -42.45 -63.22 1.93 Allowed Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.485 1.115 . . . . 0.0 111.002 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 59.6 m-20 -41.18 -59.49 1.5 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 0.761 . . . . 0.0 109.291 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . 0.64 ' HA ' HD12 ' A' ' 26' ' ' ILE . 41.6 mt -44.08 -62.54 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 109.338 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 57.5 mm-40 -42.29 -62.03 1.05 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 110.332 179.954 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -44.72 -57.36 3.74 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.508 1.13 . . . . 0.0 110.305 179.952 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.815 ' HA ' HG23 ' A' ' 60' ' ' THR . 18.3 mt -43.25 -56.25 0.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.096 . . . . 0.0 109.309 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -63.21 -35.42 80.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.129 . . . . 0.0 109.98 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 28' ' ' GLN . . . . . 0.443 ' O ' ' N ' ' A' ' 31' ' ' ALA . 2.3 mt-30 -63.15 -67.87 0.39 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 0.0 110.285 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.425 ' HB3' ' OG1' ' A' ' 60' ' ' THR . . . -49.13 -39.12 27.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 0.0 109.303 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 1.7 m -64.25 -27.67 69.21 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.492 1.12 . . . . 0.0 110.435 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . 0.443 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -74.86 -37.53 62.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.139 . . . . 0.0 109.336 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 32' ' ' GLN . . . . . 0.538 HE21 HD11 ' A' ' 36' ' ' LEU . 0.9 OUTLIER -68.24 -40.7 81.9 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.479 1.112 . . . . 0.0 110.3 -179.993 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.489 HG22 ' CE ' ' A' ' 37' ' ' MET . 12.5 mt -58.28 -37.48 63.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.248 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . 0.682 ' HD2' HG21 ' A' ' 110' ' ' VAL . 9.8 mtpt -79.06 -23.52 44.15 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 109.355 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 40.2 t-20 -82.88 -38.77 22.46 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.496 1.122 . . . . 0.0 109.308 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.573 HD13 ' HB3' ' A' ' 52' ' ' ASN . 15.8 mt -80.17 -14.15 58.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 0.0 109.315 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 37' ' ' MET . . . . . 0.489 ' CE ' HG22 ' A' ' 33' ' ' ILE . 4.4 ttm -65.5 -54.47 27.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.127 . . . . 0.0 111.013 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 13.8 t . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 0.0 109.998 -179.979 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 52' ' ' ASN . . . . . 0.573 ' HB3' HD13 ' A' ' 36' ' ' LEU . 2.4 t-20 . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.284 -0.636 . . . . 0.0 109.284 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 53' ' ' LEU . . . . . 0.469 HD21 ' HB2' ' A' ' 36' ' ' LEU . 33.4 mt -43.74 -70.13 0.11 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.465 1.103 . . . . 0.0 109.304 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 2.6 mm-40 -40.86 -65.65 0.4 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.446 1.091 . . . . 0.0 110.262 -179.967 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -40.94 -51.35 3.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.529 1.143 . . . . 0.0 110.34 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 2.2 mt -55.09 -57.35 12.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.13 . . . . 0.0 109.27 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 57' ' ' GLN . . . . . 0.677 ' NE2' HG11 ' A' ' 114' ' ' VAL . 42.4 mt-30 -48.06 -65.74 0.52 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 110.301 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 4.0 t60 -45.01 -54.33 6.72 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.462 1.101 . . . . 0.0 109.591 -179.959 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 36.3 t -46.13 -49.78 16.29 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.465 1.103 . . . . 0.0 110.004 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 60' ' ' THR . . . . . 0.815 HG23 ' HA ' ' A' ' 26' ' ' ILE . 99.1 m -70.23 -35.12 73.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.541 1.151 . . . . 0.0 110.367 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 3.8 t30 -51.49 -56.7 11.89 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.56 1.162 . . . . 0.0 109.326 -179.967 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 62' ' ' GLN . . . . . 0.417 ' O ' ' C ' ' A' ' 63' ' ' LEU . 1.6 mm-40 -55.22 -62.47 1.65 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.465 1.103 . . . . 0.0 110.303 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 63' ' ' LEU . . . . . 0.417 ' C ' ' O ' ' A' ' 62' ' ' GLN . 9.0 mt -38.53 -61.11 0.74 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.491 1.119 . . . . 0.0 109.275 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -42.78 -57.57 2.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 109.316 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -42.0 -55.0 3.32 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.466 1.104 . . . . 0.0 109.307 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -59.5 -46.21 89.48 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 110.294 179.96 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 1.3 m -50.7 -57.29 8.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.122 . . . . 0.0 110.426 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 14.5 t-20 -54.27 -42.18 69.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.305 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -60.92 -44.52 97.07 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.479 1.112 . . . . 0.0 110.258 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . 0.469 HD22 HG23 ' A' ' 15' ' ' ILE . 66.7 mt -65.83 -50.25 65.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 109.307 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 71' ' ' LEU . . . . . 0.514 HD13 ' HE2' ' A' ' 97' ' ' MET . 97.0 mt -52.17 -22.05 3.92 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.51 1.131 . . . . 0.0 109.297 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 9.8 mtpp -87.48 -40.13 14.59 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 0.0 109.277 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 73' ' ' GLU . . . . . 0.462 ' HG3' HD13 ' A' ' 15' ' ' ILE . 5.7 pt-20 -73.14 -23.71 60.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 0.0 110.304 180.0 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 74' ' ' LEU . . . . . 0.76 HD13 ' HB2' ' A' ' 93' ' ' LYS . 0.6 OUTLIER -59.76 -69.3 0.22 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.519 1.137 . . . . 0.0 109.322 -179.99 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -55.33 -28.54 50.57 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.467 1.105 . . . . 0.0 110.983 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 1.4 t -54.9 -41.75 71.32 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 0.778 . . . . 0.0 109.996 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . 0.727 HD11 HD12 ' A' ' 15' ' ' ILE . 61.2 mt -43.02 157.42 0.24 Allowed Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.508 1.13 . . . . 0.0 109.342 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 173.96 13.61 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.483 1.78 . . . . 0.0 111.024 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.1 mt -116.29 146.88 38.3 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.542 1.152 . . . . 0.0 109.276 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 143.51 29.04 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.507 1.793 . . . . 0.0 110.992 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 2.3 mp -49.14 -26.65 2.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 109.328 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -91.95 147.1 23.22 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.526 1.141 . . . . 0.0 110.036 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 83' ' ' THR . . . . . 0.434 ' O ' ' N ' ' A' ' 86' ' ' GLN . 68.9 m -82.22 -42.75 18.54 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.476 1.11 . . . . 0.0 110.393 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -41.05 -41.45 1.71 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.996 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 31.6 mm-40 -77.73 -38.38 47.22 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 110.339 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 86' ' ' GLN . . . . . 0.434 ' N ' ' O ' ' A' ' 83' ' ' THR . 58.0 mt-30 -49.17 -44.25 42.7 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.472 1.107 . . . . 0.0 110.241 -179.957 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 13.0 mmm-85 -69.48 -64.35 0.89 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 110.3 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 4.0 mt-30 -42.05 -29.89 0.25 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 110.345 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 13.3 mt-30 -76.45 -69.78 0.49 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.49 1.119 . . . . 0.0 110.305 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 90' ' ' ARG . . . . . 0.5 ' O ' ' CG ' ' A' ' 94' ' ' GLU . 3.4 ptt180 -51.9 -35.48 45.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.132 . . . . 0.0 110.269 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 89.5 mt -59.78 -32.5 70.67 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 1.115 . . . . 0.0 109.303 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -76.38 -59.54 2.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 110.291 -180.0 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 93' ' ' LYS . . . . . 0.76 ' HB2' HD13 ' A' ' 74' ' ' LEU . 1.0 OUTLIER -57.39 -38.71 74.7 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 0.0 109.317 -179.998 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 94' ' ' GLU . . . . . 0.5 ' CG ' ' O ' ' A' ' 90' ' ' ARG . 3.9 mm-40 -52.96 -51.11 62.58 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.527 1.142 . . . . 0.0 110.311 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -61.9 -37.84 86.14 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.445 1.09 . . . . 0.0 110.331 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 96' ' ' LEU . . . . . 0.644 HD11 HD13 ' A' ' 16' ' ' ILE . 30.4 mt -56.21 -46.94 79.27 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.462 1.101 . . . . 0.0 109.254 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 97' ' ' MET . . . . . 0.514 ' HE2' HD13 ' A' ' 71' ' ' LEU . 0.0 OUTLIER -57.49 -53.34 59.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.102 . . . . 0.0 111.018 179.992 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -62.07 -61.12 2.7 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 0.0 109.29 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 23.3 m-20 -39.66 -53.46 2.16 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.522 1.138 . . . . 0.0 109.293 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 10.5 t80 -54.34 -58.1 8.69 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 0.0 111.001 179.961 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 101' ' ' SER . . . . . 0.543 ' O ' ' N ' ' A' ' 105' ' ' ASN . 0.0 OUTLIER -41.44 -69.75 0.13 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.487 1.117 . . . . 0.0 110.002 -179.999 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 102' ' ' ALA . . . . . 0.459 ' C ' ' O ' ' A' ' 101' ' ' SER . . . -35.89 -42.34 0.27 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.54 1.15 . . . . 0.0 109.259 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -75.07 -50.67 15.66 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.483 1.114 . . . . 0.0 109.284 -179.959 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . 0.703 HD13 ' N ' ' A' ' 105' ' ' ASN . 0.2 OUTLIER -57.59 -56.49 21.24 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 0.0 109.266 -179.973 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 105' ' ' ASN . . . . . 0.703 ' N ' HD13 ' A' ' 104' ' ' LEU . 24.7 t-20 -43.8 -46.6 7.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 0.0 109.271 -179.951 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 2.6 m-20 -54.35 -49.2 70.34 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.465 1.103 . . . . 0.0 109.318 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 107' ' ' PHE . . . . . 0.5 ' CZ ' ' HB ' ' A' ' 60' ' ' THR . 7.2 t80 -59.55 -37.48 78.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.135 . . . . 0.0 110.987 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 3.7 mt-30 -61.74 -54.6 40.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.447 1.092 . . . . 0.0 110.285 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -57.99 -23.92 55.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 109.303 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 110' ' ' VAL . . . . . 0.778 ' O ' HG23 ' A' ' 114' ' ' VAL . 9.8 t -86.16 -29.67 6.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 109.307 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 1.5 pt20 -73.21 -34.47 65.95 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 110.275 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -80.95 -20.84 41.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 110.297 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -88.97 -29.67 19.36 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.472 1.108 . . . . 0.0 110.26 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 114' ' ' VAL . . . . . 0.778 HG23 ' O ' ' A' ' 110' ' ' VAL . 31.1 t -70.21 -53.55 22.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.452 1.095 . . . . 0.0 109.281 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 44.3 m -55.54 -30.95 61.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 110.021 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 -79.59 -35.31 39.85 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 0.0 110.279 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -64.46 -43.02 95.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.559 1.162 . . . . 0.0 109.343 179.95 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 5.8 mm-40 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 110.311 179.96 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . 0.416 ' O ' ' N ' ' A' ' 14' ' ' SER . 1.3 m-20 . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.267 -0.642 . . . . 0.0 109.267 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' PHE . . . . . 0.574 ' CE1' HD11 ' A' ' 16' ' ' ILE . 34.9 t80 -43.9 -46.91 8.28 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.126 . . . . 0.0 110.958 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -66.55 -33.14 75.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 110.013 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . 0.416 ' N ' ' O ' ' A' ' 11' ' ' ASP . 27.3 m -73.43 -40.6 64.11 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 110.037 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . 0.796 HD12 HD11 ' A' ' 77' ' ' LEU . 36.3 mt -71.08 -48.0 58.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.1 . . . . 0.0 109.299 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' ILE . . . . . 0.77 HG12 HD11 ' A' ' 74' ' ' LEU . 0.5 OUTLIER -52.96 -66.36 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 109.342 179.955 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 1.6 mt-30 -40.11 -45.74 2.04 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 110.303 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 63.2 m -64.66 -46.83 80.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.108 . . . . 0.0 110.4 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 40.9 m -52.4 -51.74 57.45 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.131 . . . . 0.0 108.332 179.969 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 5.2 t -51.0 -58.67 5.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 110.025 179.953 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -47.68 -62.97 3.73 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.484 1.115 . . . . 0.0 111.012 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 32.1 m-20 -40.92 -57.67 1.91 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 0.746 . . . . 0.0 109.296 179.944 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . 0.57 ' HA ' HD12 ' A' ' 26' ' ' ILE . 54.9 mt -44.33 -62.33 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 0.0 109.284 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 84.4 mm-40 -40.35 -62.62 0.73 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.572 1.17 . . . . 0.0 110.321 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' ARG . . . . . . . . . . . . . 2.1 mpt_? -46.4 -54.73 8.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.14 . . . . 0.0 110.303 179.966 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.749 ' HA ' HG23 ' A' ' 60' ' ' THR . 59.2 mt -45.01 -54.72 1.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.138 . . . . 0.0 109.281 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -65.99 -37.38 85.79 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.548 1.155 . . . . 0.0 110.047 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 28' ' ' GLN . . . . . 0.419 ' O ' ' N ' ' A' ' 31' ' ' ALA . 4.1 mt-30 -61.02 -64.25 1.02 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.118 . . . . 0.0 110.301 179.964 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -49.52 -38.37 30.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 109.282 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 30' ' ' THR . . . . . 0.721 HG23 HG21 ' A' ' 110' ' ' VAL . 1.4 m -64.05 -27.48 69.14 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.444 1.09 . . . . 0.0 110.397 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . 0.419 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -75.58 -41.91 53.39 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.495 1.122 . . . . 0.0 109.327 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 32' ' ' GLN . . . . . 0.466 ' O ' ' N ' ' A' ' 36' ' ' LEU . 0.8 OUTLIER -63.24 -43.9 96.73 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.138 . . . . 0.0 110.31 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.947 HG22 ' HE1' ' A' ' 37' ' ' MET . 10.6 mt -53.46 -41.41 45.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.434 1.084 . . . . 0.0 109.295 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . 0.89 ' HE2' HG22 ' A' ' 110' ' ' VAL . 23.8 mttm -74.94 -31.47 61.51 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.13 . . . . 0.0 109.283 -179.954 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 9.3 t-20 -74.14 -30.88 62.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.461 1.101 . . . . 0.0 109.263 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.466 ' N ' ' O ' ' A' ' 32' ' ' GLN . 14.2 mt -87.6 -30.47 20.46 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.488 1.117 . . . . 0.0 109.305 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 37' ' ' MET . . . . . 0.947 ' HE1' HG22 ' A' ' 33' ' ' ILE . 1.0 OUTLIER -50.96 -36.11 37.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.439 1.087 . . . . 0.0 110.985 -179.994 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.136 . . . . 0.0 109.965 -179.936 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 52' ' ' ASN . . . . . 0.491 ' O ' ' N ' ' A' ' 56' ' ' LEU . 1.1 t-20 . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 53' ' ' LEU . . . . . 0.42 ' C ' ' O ' ' A' ' 52' ' ' ASN . 26.0 mt -38.9 -49.73 1.68 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.298 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 28.9 mt-30 -71.68 -38.38 70.63 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 1.13 . . . . 0.0 110.272 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . 0.452 ' N ' ' O ' ' A' ' 52' ' ' ASN . 1.1 pt20 -68.76 -16.2 63.73 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 110.291 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 56' ' ' LEU . . . . . 0.491 ' N ' ' O ' ' A' ' 52' ' ' ASN . 2.6 mt -89.48 -46.82 8.42 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 109.28 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 57' ' ' GLN . . . . . 0.669 HE22 HG11 ' A' ' 114' ' ' VAL . 67.5 mt-30 -61.03 -44.59 97.17 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 110.296 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 19.1 t60 -59.96 -61.24 2.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.139 . . . . 0.0 109.576 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -42.95 -50.7 5.8 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.489 1.118 . . . . 0.0 110.031 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 60' ' ' THR . . . . . 0.749 HG23 ' HA ' ' A' ' 26' ' ' ILE . 94.0 m -63.03 -50.69 69.67 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 110.382 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 8.5 t-20 -44.05 -55.25 4.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.551 1.157 . . . . 0.0 109.28 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 62' ' ' GLN . . . . . 0.415 ' O ' ' C ' ' A' ' 63' ' ' LEU . 2.0 mm100 -57.05 -62.03 2.04 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 0.0 110.332 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 63' ' ' LEU . . . . . 0.415 ' C ' ' O ' ' A' ' 62' ' ' GLN . 12.5 mt -38.39 -59.49 0.89 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.299 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -45.46 -56.94 4.49 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.134 . . . . 0.0 109.298 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.45 -54.62 3.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 0.0 109.311 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 -59.52 -47.47 85.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 110.314 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 1.4 m -47.91 -58.12 4.81 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.486 1.116 . . . . 0.0 110.406 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 3.8 t-20 -53.79 -40.58 66.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.542 1.151 . . . . 0.0 109.322 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 4.8 mm-40 -63.2 -44.88 94.1 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.535 1.147 . . . . 0.0 110.292 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . 0.462 HD22 HG23 ' A' ' 15' ' ' ILE . 71.3 mt -66.84 -49.69 64.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.138 . . . . 0.0 109.294 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 20.8 mt -52.14 -21.79 3.61 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 109.304 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 5.7 mtpm? -87.6 -41.48 13.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 0.0 109.324 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 73' ' ' GLU . . . . . 0.56 ' HG3' HD13 ' A' ' 15' ' ' ILE . 6.3 pt-20 -72.22 -26.35 62.0 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.513 1.133 . . . . 0.0 110.298 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 74' ' ' LEU . . . . . 0.77 HD11 HG12 ' A' ' 16' ' ' ILE . 0.4 OUTLIER -59.94 -67.22 0.41 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 0.0 109.294 -180.0 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -59.24 -21.5 53.69 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.516 1.135 . . . . 0.0 111.039 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -63.74 -38.55 91.53 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.49 0.759 . . . . 0.0 110.014 179.946 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . 0.796 HD11 HD12 ' A' ' 15' ' ' ILE . 50.5 mt -48.45 157.12 0.73 Allowed Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.564 1.165 . . . . 0.0 109.357 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 78' ' ' PRO . . . . . 0.717 ' C ' HD23 ' A' ' 79' ' ' LEU . 18.3 Cg_endo -74.98 171.41 18.37 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.531 1.806 . . . . 0.0 111.0 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 79' ' ' LEU . . . . . 0.769 ' N ' HD23 ' A' ' 79' ' ' LEU . 0.2 OUTLIER -106.46 146.19 32.52 Favored Pre-proline 0 C--N 1.324 -0.529 0 O-C-N 124.485 1.115 . . . . 0.0 109.281 -179.999 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 165.89 30.37 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.481 1.78 . . . . 0.0 110.979 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.6 -31.96 70.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 109.293 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -81.31 125.95 30.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.561 1.163 . . . . 0.0 109.972 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 22.3 m -66.84 -37.35 84.31 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.466 1.104 . . . . 0.0 110.369 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -50.67 -32.0 17.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.555 1.16 . . . . 0.0 109.96 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -84.87 -40.71 16.76 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.456 1.098 . . . . 0.0 110.307 -179.974 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 70.8 mt-30 -47.78 -51.94 20.57 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.139 . . . . 0.0 110.345 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.35 -57.09 10.33 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.129 . . . . 0.0 110.276 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 88' ' ' GLN . . . . . 0.46 ' O ' ' CG ' ' A' ' 92' ' ' GLN . 79.2 mm-40 -47.05 -35.44 6.87 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.491 1.12 . . . . 0.0 110.272 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 15.4 mt-30 -66.05 -68.8 0.34 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 110.355 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 10.3 ptm180 -52.54 -38.69 60.27 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 110.338 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 65.1 mt -60.8 -42.89 98.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.135 . . . . 0.0 109.272 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 92' ' ' GLN . . . . . 0.46 ' CG ' ' O ' ' A' ' 88' ' ' GLN . 0.0 OUTLIER -61.96 -39.51 92.38 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.125 . . . . 0.0 110.288 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 93' ' ' LYS . . . . . 0.447 ' HG3' HD13 ' A' ' 74' ' ' LEU . 2.3 ttpt -71.59 -43.44 66.26 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.588 1.18 . . . . 0.0 109.296 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 31.0 mm-40 -47.85 -48.46 30.95 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 110.296 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -65.98 -48.42 71.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 0.0 110.324 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 96' ' ' LEU . . . . . 0.711 HD11 HD13 ' A' ' 16' ' ' ILE . 53.6 mt -47.07 -49.45 21.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 0.0 109.311 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 63.1 mmm -56.8 -59.38 5.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 110.999 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -53.11 -41.34 64.91 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.468 1.105 . . . . 0.0 109.28 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 75.2 m-20 -58.95 -65.56 0.65 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 0.0 109.322 -179.956 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 32.3 t80 -44.19 -42.36 6.41 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.525 1.141 . . . . 0.0 110.995 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 101' ' ' SER . . . . . 0.426 ' O ' ' N ' ' A' ' 104' ' ' LEU . 0.0 OUTLIER -57.03 -62.28 1.86 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.138 . . . . 0.0 109.94 -179.977 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -43.32 -40.72 3.71 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.111 . . . . 0.0 109.319 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -73.15 -41.53 63.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.101 . . . . 0.0 109.316 179.971 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . 0.426 ' N ' ' O ' ' A' ' 101' ' ' SER . 7.9 tp -59.15 -60.17 4.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 109.275 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 21.4 t-20 -41.16 -46.04 2.96 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.483 1.114 . . . . 0.0 109.335 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 106' ' ' ASN . . . . . 0.587 ' HB3' HG21 ' A' ' 30' ' ' THR . 1.4 m-20 -51.46 -60.28 3.31 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.489 1.118 . . . . 0.0 109.295 -179.974 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 107' ' ' PHE . . . . . . . . . . . . . 6.6 t80 -47.61 -43.87 26.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 111.03 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 108' ' ' GLN . . . . . 0.43 ' O ' ' N ' ' A' ' 111' ' ' GLN . 21.1 mt-30 -57.09 -64.88 0.73 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.549 1.155 . . . . 0.0 110.289 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -47.25 -25.64 1.0 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.565 1.166 . . . . 0.0 109.306 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 110' ' ' VAL . . . . . 0.89 HG22 ' HE2' ' A' ' 34' ' ' LYS . 25.0 t -83.08 -41.16 16.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.465 1.103 . . . . 0.0 109.291 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 111' ' ' GLN . . . . . 0.43 ' N ' ' O ' ' A' ' 108' ' ' GLN . 1.9 pt20 -56.69 -38.07 71.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 0.0 110.323 -179.952 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 1.6 tmm_? -70.7 -59.69 2.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.571 1.169 . . . . 0.0 110.316 179.943 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -49.26 -46.32 46.07 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.493 1.121 . . . . 0.0 110.278 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 114' ' ' VAL . . . . . 0.838 HG23 ' O ' ' A' ' 110' ' ' VAL . 71.3 t -54.2 -48.21 66.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.343 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 25.4 m -56.75 -40.37 75.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 109.978 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -72.87 -34.54 66.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.474 1.109 . . . . 0.0 110.286 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 9.2 mmtm -65.14 -42.44 93.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.449 1.093 . . . . 0.0 109.298 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 3.6 mm-40 . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 0.0 110.307 -179.989 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . 0.406 ' O ' ' C ' ' A' ' 12' ' ' PHE . 4.0 t70 . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' PHE . . . . . 0.663 ' CE2' HD22 ' A' ' 74' ' ' LEU . 22.6 t80 -36.86 -46.61 0.63 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 110.969 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' SER . . . . . 0.409 ' O ' ' C ' ' A' ' 14' ' ' SER . 0.1 OUTLIER -63.82 -68.86 0.31 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.122 . . . . 0.0 109.974 -179.931 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . 0.409 ' C ' ' O ' ' A' ' 13' ' ' SER . 37.1 m -38.82 -45.23 1.13 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 109.987 179.958 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . 0.51 HG23 HD22 ' A' ' 70' ' ' LEU . 20.1 mt -67.02 -66.1 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 109.298 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' ILE . . . . . 0.702 HG12 HD11 ' A' ' 74' ' ' LEU . 0.6 OUTLIER -37.9 -62.91 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.5 1.125 . . . . 0.0 109.312 179.962 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' GLN . . . . . 0.411 ' C ' ' O ' ' A' ' 16' ' ' ILE . 29.1 mt-30 -37.85 -48.45 1.13 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 0.0 110.307 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 57.3 m -64.67 -44.09 91.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 110.397 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' CYS . . . . . 0.459 ' N ' ' O ' ' A' ' 16' ' ' ILE . 24.7 m -53.19 -62.35 1.71 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.124 . . . . 0.0 108.291 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 46.8 t -46.19 -58.76 3.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 109.999 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -49.91 -58.0 9.12 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.469 1.106 . . . . 0.0 110.996 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 97.2 m-20 -43.35 -56.81 3.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.48 0.753 . . . . 0.0 109.286 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . 0.487 HD11 ' HB2' ' A' ' 100' ' ' PHE . 43.3 mt -43.31 -60.53 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 2.6 mm-40 -42.3 -62.2 1.01 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 110.307 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 25' ' ' ARG . . . . . 0.421 ' HB3' HD13 ' A' ' 63' ' ' LEU . 1.7 mpt_? -46.77 -53.65 11.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 110.321 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.872 ' HA ' HG23 ' A' ' 60' ' ' THR . 91.2 mt -46.38 -54.6 1.98 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.449 1.093 . . . . 0.0 109.303 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 9.0 t -64.99 -32.72 74.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.129 . . . . 0.0 110.024 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 28' ' ' GLN . . . . . 0.435 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 4.6 mt-30 -64.82 -68.22 0.38 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.523 1.139 . . . . 0.0 110.296 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.528 ' HB3' ' OG1' ' A' ' 60' ' ' THR . . . -47.9 -42.97 28.34 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 109.273 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 30' ' ' THR . . . . . 0.437 HG22 ' CE ' ' A' ' 34' ' ' LYS . 1.8 m -59.97 -32.41 70.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.135 . . . . 0.0 110.379 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . 0.435 ' HB3' ' O ' ' A' ' 28' ' ' GLN . . . -68.49 -42.95 77.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 109.305 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 32' ' ' GLN . . . . . 0.565 HE21 HD11 ' A' ' 36' ' ' LEU . 0.5 OUTLIER -60.58 -50.95 71.47 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.544 1.153 . . . . 0.0 110.279 179.986 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.64 HG22 ' CE ' ' A' ' 37' ' ' MET . 5.2 mt -49.49 -36.61 10.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.12 . . . . 0.0 109.301 -179.966 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . 0.663 ' HE2' HG21 ' A' ' 110' ' ' VAL . 23.0 mtmt -74.11 -31.2 62.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.55 1.156 . . . . 0.0 109.292 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . 0.429 ' N ' ' O ' ' A' ' 32' ' ' GLN . 64.5 t30 -76.37 -44.98 33.92 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.513 1.133 . . . . 0.0 109.304 -179.947 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.565 HD11 HE21 ' A' ' 32' ' ' GLN . 8.3 mt -72.41 -13.58 61.49 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.46 1.1 . . . . 0.0 109.313 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 37' ' ' MET . . . . . 0.64 ' CE ' HG22 ' A' ' 33' ' ' ILE . 2.4 ttm -65.64 -65.12 0.72 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 0.0 110.981 179.996 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.989 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 52' ' ' ASN . . . . . 0.443 ' O ' HD12 ' A' ' 56' ' ' LEU . 4.6 t-20 . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 53' ' ' LEU . . . . . 0.469 HD21 ' HB2' ' A' ' 36' ' ' LEU . 18.5 mt -52.27 -64.48 0.8 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.148 . . . . 0.0 109.307 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 5.2 mt-30 -45.44 -64.62 0.68 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.435 1.085 . . . . 0.0 110.327 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -42.47 -52.95 4.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 0.0 110.313 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 56' ' ' LEU . . . . . 0.443 HD12 ' O ' ' A' ' 52' ' ' ASN . 4.1 mt -52.39 -46.18 66.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.138 . . . . 0.0 109.282 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 57.1 mt-30 -61.59 -62.87 1.51 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.466 1.104 . . . . 0.0 110.267 -179.972 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 3.2 t-160 -42.09 -62.1 1.01 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.568 1.168 . . . . 0.0 109.61 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 4.2 t -41.54 -52.42 3.71 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 110.01 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 60' ' ' THR . . . . . 0.872 HG23 ' HA ' ' A' ' 26' ' ' ILE . 99.3 m -62.51 -41.03 98.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 110.395 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 3.0 t-20 -49.55 -64.27 0.86 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.135 . . . . 0.0 109.3 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 62' ' ' GLN . . . . . 0.429 ' O ' ' C ' ' A' ' 63' ' ' LEU . 2.0 mt-30 -51.81 -58.37 6.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.528 1.142 . . . . 0.0 110.274 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 63' ' ' LEU . . . . . 0.429 ' C ' ' O ' ' A' ' 62' ' ' GLN . 10.4 mt -38.38 -53.41 1.52 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.124 . . . . 0.0 109.331 -180.0 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -57.89 -50.92 71.7 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.519 1.137 . . . . 0.0 109.29 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 9.8 mtmt -47.1 -44.22 21.08 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.115 . . . . 0.0 109.341 179.939 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 47.3 mt-10 -67.3 -48.31 68.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 0.0 110.303 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 1.5 m -43.92 -58.9 2.52 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.459 1.099 . . . . 0.0 110.4 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 55.1 t30 -54.17 -56.95 13.26 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 109.248 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 5.9 mm-40 -51.35 -36.71 44.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 110.258 -179.965 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . 0.516 ' CD2' ' OE2' ' A' ' 73' ' ' GLU . 28.6 mt -71.58 -51.56 22.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.301 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 71' ' ' LEU . . . . . 0.696 HD13 ' CE ' ' A' ' 97' ' ' MET . 56.2 mt -55.16 -19.14 6.99 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.469 1.106 . . . . 0.0 109.339 179.953 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 5.1 mtpp -83.74 -48.24 10.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.46 1.1 . . . . 0.0 109.272 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 73' ' ' GLU . . . . . 0.516 ' OE2' ' CD2' ' A' ' 70' ' ' LEU . 2.8 pt-20 -65.09 -29.96 70.87 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.536 1.147 . . . . 0.0 110.318 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 74' ' ' LEU . . . . . 0.702 HD11 HG12 ' A' ' 16' ' ' ILE . 1.6 mt -58.26 -69.98 0.16 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 109.325 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -50.11 -29.11 14.48 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.505 1.128 . . . . 0.0 111.0 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -61.5 -38.44 87.33 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.494 0.761 . . . . 0.0 109.998 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . 0.427 HD11 HD12 ' A' ' 15' ' ' ILE . 55.4 mt -51.59 156.84 2.06 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 0.0 109.278 -179.951 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 -178.97 4.55 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.453 1.765 . . . . 0.0 110.976 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.1 mt -113.12 150.36 42.84 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.12 . . . . 0.0 109.288 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 167.14 27.7 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.513 1.796 . . . . 0.0 111.006 179.965 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.6 -32.69 71.57 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.496 1.122 . . . . 0.0 109.321 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -82.99 131.98 35.16 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.121 . . . . 0.0 110.005 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 90.4 m -71.42 -29.44 64.91 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.477 1.111 . . . . 0.0 110.411 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 84' ' ' SER . . . . . 0.48 ' O ' ' CG ' ' A' ' 88' ' ' GLN . 48.7 m -57.74 -29.32 64.68 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.483 1.114 . . . . 0.0 109.983 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 50.2 mm-40 -88.68 -31.11 18.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 110.329 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 81.2 mt-30 -53.45 -63.45 1.14 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 110.316 179.955 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 87' ' ' ARG . . . . . 0.425 ' CG ' ' N ' ' A' ' 88' ' ' GLN . 3.2 ptm180 -58.29 -50.81 72.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.133 . . . . 0.0 110.254 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 88' ' ' GLN . . . . . 0.48 ' CG ' ' O ' ' A' ' 84' ' ' SER . 57.8 mm-40 -49.83 -32.9 15.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 110.326 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 89' ' ' GLN . . . . . 0.447 ' HG2' ' CZ ' ' A' ' 12' ' ' PHE . 3.1 mt-30 -68.33 -68.05 0.42 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.106 . . . . 0.0 110.294 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 4.3 ptm85 -53.51 -38.75 64.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.456 1.097 . . . . 0.0 110.326 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 63.8 mt -56.96 -49.47 75.59 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.508 1.13 . . . . 0.0 109.247 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 92' ' ' GLN . . . . . 0.632 ' O ' HD12 ' A' ' 96' ' ' LEU . 12.3 mm100 -54.99 -53.94 49.29 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 110.298 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.49 -50.17 70.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 109.333 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 11.3 mm-40 -47.48 -54.36 11.72 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.119 . . . . 0.0 110.291 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.15 -48.62 80.97 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.132 . . . . 0.0 110.318 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 96' ' ' LEU . . . . . 0.639 HD11 HD13 ' A' ' 16' ' ' ILE . 1.1 mt -53.5 -45.72 69.79 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.474 1.109 . . . . 0.0 109.329 179.996 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 97' ' ' MET . . . . . 0.696 ' CE ' HD13 ' A' ' 71' ' ' LEU . 0.8 OUTLIER -57.95 -40.82 81.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.551 1.157 . . . . 0.0 111.038 179.99 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -71.4 -55.43 7.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 0.0 109.278 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 65.2 m-20 -50.11 -47.8 53.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 109.269 -179.967 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 100' ' ' PHE . . . . . 0.487 ' HB2' HD11 ' A' ' 23' ' ' ILE . 10.5 t80 -58.28 -41.67 84.85 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.098 . . . . 0.0 110.976 -179.952 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 101' ' ' SER . . . . . 0.414 ' O ' ' N ' ' A' ' 104' ' ' LEU . 0.1 OUTLIER -59.26 -58.86 6.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.559 1.162 . . . . 0.0 109.979 -179.992 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -45.82 -38.56 7.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 109.322 -179.953 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -75.2 -37.91 60.99 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.464 1.102 . . . . 0.0 109.304 179.948 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . 0.414 ' N ' ' O ' ' A' ' 101' ' ' SER . 8.9 tp -64.54 -61.58 2.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 1.098 . . . . 0.0 109.335 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 45.4 t-20 -40.28 -39.66 0.99 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 109.329 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 106' ' ' ASN . . . . . 0.427 ' HB3' HG21 ' A' ' 30' ' ' THR . 1.3 m-20 -57.84 -61.79 2.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.111 . . . . 0.0 109.288 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 107' ' ' PHE . . . . . 0.447 ' O ' ' N ' ' A' ' 111' ' ' GLN . 4.8 t80 -46.95 -45.46 20.76 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 110.993 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 108' ' ' GLN . . . . . 0.445 ' O ' ' N ' ' A' ' 111' ' ' GLN . 13.3 mt-30 -55.19 -63.91 1.01 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.125 . . . . 0.0 110.302 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -48.61 -25.36 1.71 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.474 1.109 . . . . 0.0 109.293 179.954 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 110' ' ' VAL . . . . . 0.663 HG21 ' HE2' ' A' ' 34' ' ' LYS . 33.4 t -84.92 -35.84 10.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 0.0 109.323 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 111' ' ' GLN . . . . . 0.447 ' N ' ' O ' ' A' ' 107' ' ' PHE . 2.1 pt20 -68.11 -35.08 77.55 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.111 . . . . 0.0 110.267 -179.957 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.24 -22.12 45.24 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 110.32 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -85.88 -23.25 27.13 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.525 1.141 . . . . 0.0 110.274 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 114' ' ' VAL . . . . . . . . . . . . . 5.7 t -79.85 -56.27 7.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.137 . . . . 0.0 109.352 179.948 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 27.5 m -47.92 -29.64 3.53 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 0.0 110.023 179.991 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 1.7 tt0 -80.44 -36.14 34.04 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.548 1.155 . . . . 0.0 110.303 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.63 -42.43 74.31 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.437 1.085 . . . . 0.0 109.308 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 5.4 mm-40 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 110.299 -179.996 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . 0.436 ' O ' ' N ' ' A' ' 14' ' ' SER . 5.6 m-20 . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.276 -0.639 . . . . 0.0 109.276 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' PHE . . . . . 0.715 ' CE2' HD22 ' A' ' 74' ' ' LEU . 14.9 t80 -35.37 -60.09 0.51 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.523 1.14 . . . . 0.0 110.978 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -55.42 -43.58 75.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.973 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . 0.436 ' N ' ' O ' ' A' ' 11' ' ' ASP . 68.5 m -59.46 -30.98 68.9 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.499 1.124 . . . . 0.0 109.984 -179.966 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . 0.874 HG23 HD22 ' A' ' 70' ' ' LEU . 27.6 mt -84.66 -33.72 8.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 109.347 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' ILE . . . . . 0.687 HD11 ' CE1' ' A' ' 12' ' ' PHE . 3.1 mm -59.26 -68.84 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.452 1.095 . . . . 0.0 109.28 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' GLN . . . . . 0.422 ' C ' ' O ' ' A' ' 16' ' ' ILE . 0.0 OUTLIER -37.26 -54.15 1.05 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 110.322 -179.984 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' THR . . . . . 0.465 ' HB ' HD13 ' A' ' 70' ' ' LEU . 11.6 m -55.86 -44.43 78.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 110.385 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' CYS . . . . . 0.447 ' N ' ' O ' ' A' ' 16' ' ' ILE . 53.2 m -56.72 -61.92 2.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 0.0 108.277 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 9.4 p -45.04 -48.63 11.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 110.024 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -54.82 -56.67 21.57 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.462 1.102 . . . . 0.0 111.032 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . 0.425 ' HA ' HD22 ' A' ' 63' ' ' LEU . 24.4 m-80 -44.47 -58.52 2.92 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.51 0.771 . . . . 0.0 109.272 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 43.3 mt -46.76 -63.51 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.554 1.159 . . . . 0.0 109.319 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . 0.464 ' O ' ' NE2' ' A' ' 28' ' ' GLN . 3.6 mt-30 -38.83 -63.88 0.49 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 110.271 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 25' ' ' ARG . . . . . 0.55 ' HB3' HD13 ' A' ' 63' ' ' LEU . 0.0 OUTLIER -48.15 -65.11 0.62 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 0.0 110.276 -179.97 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.817 ' HA ' HG23 ' A' ' 60' ' ' THR . 13.9 mt -38.72 -59.44 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.311 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 10.0 t -57.07 -47.37 81.16 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.472 1.107 . . . . 0.0 109.974 -179.959 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 28' ' ' GLN . . . . . 0.464 ' NE2' ' O ' ' A' ' 24' ' ' GLN . 0.5 OUTLIER -58.36 -64.72 0.82 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.46 1.1 . . . . 0.0 110.29 179.996 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.466 ' HA ' HD22 ' A' ' 56' ' ' LEU . . . -46.75 -42.28 16.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.343 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 30' ' ' THR . . . . . 0.843 HG21 ' HB3' ' A' ' 106' ' ' ASN . 2.2 m -59.94 -30.46 69.08 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.544 1.152 . . . . 0.0 110.39 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . 0.46 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -76.59 -37.22 56.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 109.336 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 32' ' ' GLN . . . . . 0.456 ' HB3' ' CD1' ' A' ' 56' ' ' LEU . 0.7 OUTLIER -60.97 -41.93 97.34 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.54 1.15 . . . . 0.0 110.276 -179.988 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.668 HG22 ' CE ' ' A' ' 37' ' ' MET . 5.8 mt -59.88 -44.23 93.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.453 1.096 . . . . 0.0 109.287 179.979 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 34' ' ' LYS . . . . . 0.932 ' HE2' HG22 ' A' ' 110' ' ' VAL . 21.5 mttm -70.07 -43.14 71.77 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.507 1.129 . . . . 0.0 109.282 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 25.2 m-20 -63.28 -46.08 88.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.143 . . . . 0.0 109.304 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.562 ' CB ' HD21 ' A' ' 53' ' ' LEU . 21.0 mt -69.64 -39.45 77.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.099 . . . . 0.0 109.286 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 37' ' ' MET . . . . . 0.668 ' CE ' HG22 ' A' ' 33' ' ' ILE . 3.1 ttm -36.93 -53.63 0.95 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 110.976 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 109.986 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 52' ' ' ASN . . . . . 0.414 ' O ' ' C ' ' A' ' 53' ' ' LEU . 2.6 t-20 . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.334 -0.617 . . . . 0.0 109.334 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 53' ' ' LEU . . . . . 0.562 HD21 ' CB ' ' A' ' 36' ' ' LEU . 22.3 mt -39.46 -66.65 0.27 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 179.961 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 54' ' ' GLN . . . . . 0.614 ' O ' ' CE1' ' A' ' 58' ' ' HIS . 49.5 mt-30 -42.59 -65.81 0.43 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.442 1.089 . . . . 0.0 110.304 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . 0.612 ' HA ' ' CD2' ' A' ' 58' ' ' HIS . 0.2 OUTLIER -48.88 -51.73 28.29 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.422 1.076 . . . . 0.0 110.309 179.994 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 56' ' ' LEU . . . . . 0.469 ' HB3' ' CD1' ' A' ' 33' ' ' ILE . 15.5 mt -45.2 -29.34 0.94 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.484 1.115 . . . . 0.0 109.312 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 22.0 mt-30 -79.03 -73.35 0.34 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 110.304 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 58' ' ' HIS . . . . . 0.614 ' CE1' ' O ' ' A' ' 54' ' ' GLN . 0.0 OUTLIER -57.28 -58.14 9.53 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.459 1.1 . . . . 0.0 109.609 179.989 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 59' ' ' SER . . . . . 0.502 ' N ' ' O ' ' A' ' 55' ' ' GLN . 6.0 t -35.29 -47.56 0.42 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.12 . . . . 0.0 110.012 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 60' ' ' THR . . . . . 0.817 HG23 ' HA ' ' A' ' 26' ' ' ILE . 94.6 m -67.56 -50.49 58.3 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 110.388 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 61' ' ' ASN . . . . . 0.419 ' N ' ' O ' ' A' ' 58' ' ' HIS . 0.2 OUTLIER -40.9 -53.69 2.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 109.312 -179.956 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 62' ' ' GLN . . . . . 0.439 ' O ' ' N ' ' A' ' 65' ' ' LYS . 4.4 mm-40 -54.86 -62.12 1.87 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 110.332 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 63' ' ' LEU . . . . . 0.55 HD13 ' HB3' ' A' ' 25' ' ' ARG . 5.8 mt -39.04 -48.19 1.6 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.124 . . . . 0.0 109.275 179.979 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -56.47 -50.81 70.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.11 . . . . 0.0 109.295 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . 0.439 ' N ' ' O ' ' A' ' 62' ' ' GLN . 8.5 mtmt -47.52 -42.93 24.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.452 1.095 . . . . 0.0 109.284 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -65.82 -41.34 91.93 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 110.298 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 67' ' ' THR . . . . . 0.453 HG21 ' CD1' ' A' ' 100' ' ' PHE . 0.7 OUTLIER -53.11 -57.64 9.73 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.471 1.107 . . . . 0.0 110.427 179.979 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 1.9 t30 -52.02 -58.26 7.05 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.125 . . . . 0.0 109.299 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 3.8 mm-40 -50.25 -43.93 53.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.548 1.155 . . . . 0.0 110.29 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 70' ' ' LEU . . . . . 0.874 HD22 HG23 ' A' ' 15' ' ' ILE . 21.2 mt -62.8 -51.93 65.16 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.462 1.101 . . . . 0.0 109.297 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 71' ' ' LEU . . . . . 0.531 HD13 ' SD ' ' A' ' 97' ' ' MET . 35.4 mt -52.39 -35.89 52.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 109.265 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 4.3 mtpt -60.43 -47.91 84.06 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 109.271 -179.945 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 73' ' ' GLU . . . . . 0.762 ' HB2' HD13 ' A' ' 15' ' ' ILE . 8.9 mt-10 -60.15 -53.72 54.44 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.488 1.117 . . . . 0.0 110.303 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 74' ' ' LEU . . . . . 0.715 HD22 ' CE2' ' A' ' 12' ' ' PHE . 6.7 mt -42.46 -54.3 3.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 109.309 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -69.44 -26.03 74.92 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.444 1.09 . . . . 0.0 111.021 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 76' ' ' SER . . . . . 0.444 ' N ' ' O ' ' A' ' 73' ' ' GLU . 0.3 OUTLIER -67.63 -38.32 83.72 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.501 0.765 . . . . 0.0 109.976 -179.985 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . 0.402 HD11 HD12 ' A' ' 15' ' ' ILE . 62.5 mt -51.96 153.96 4.16 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.29 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.05 -162.54 0.15 Allowed 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.462 1.769 . . . . 0.0 110.973 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.5 mt -128.77 143.44 48.54 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.462 1.101 . . . . 0.0 109.305 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 158.67 41.92 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.507 1.793 . . . . 0.0 111.018 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -63.62 -29.8 71.0 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.471 1.107 . . . . 0.0 109.259 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -87.49 134.26 33.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.45 1.094 . . . . 0.0 109.988 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 99.7 m -70.53 -43.66 69.13 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.111 . . . . 0.0 110.39 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 56.3 m -40.45 -38.19 0.8 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.495 1.122 . . . . 0.0 109.981 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 10.9 mm-40 -79.64 -43.49 22.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 0.0 110.28 179.952 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 60.7 mt-30 -48.77 -39.51 25.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 110.297 -179.956 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 17.0 mmm180 -70.0 -64.04 0.96 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.482 1.114 . . . . 0.0 110.307 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 4.0 mt-30 -42.88 -33.82 0.84 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 110.286 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 89' ' ' GLN . . . . . 0.402 ' HG2' ' CE2' ' A' ' 12' ' ' PHE . 32.0 mt-30 -65.71 -69.34 0.3 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.44 1.087 . . . . 0.0 110.336 179.959 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 6.6 ptm180 -56.74 -35.09 68.18 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.544 1.152 . . . . 0.0 110.329 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 14.8 mt -55.76 -54.89 38.82 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.502 1.126 . . . . 0.0 109.306 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 92' ' ' GLN . . . . . 0.747 ' O ' HD12 ' A' ' 96' ' ' LEU . 14.0 mm100 -55.7 -48.63 74.79 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.52 1.138 . . . . 0.0 110.268 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -60.76 -58.68 7.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 109.277 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 34.5 mm-40 -38.67 -51.89 1.66 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.429 1.081 . . . . 0.0 110.261 -179.933 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 3.1 mmt85 -65.88 -60.23 3.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.459 1.099 . . . . 0.0 110.24 -179.943 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 96' ' ' LEU . . . . . 0.747 HD12 ' O ' ' A' ' 92' ' ' GLN . 1.3 mt -43.8 -40.08 4.18 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 0.0 109.318 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 97' ' ' MET . . . . . 0.531 ' SD ' HD13 ' A' ' 71' ' ' LEU . 68.3 mmm -63.45 -46.39 86.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.535 1.147 . . . . 0.0 111.016 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -72.42 -30.43 64.62 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 0.0 109.323 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 84.5 m-20 -69.64 -57.85 4.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 109.308 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 100' ' ' PHE . . . . . 0.453 ' CD1' HG21 ' A' ' 67' ' ' THR . 23.9 t80 -51.3 -35.33 37.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 110.996 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -63.66 -56.35 16.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.531 1.144 . . . . 0.0 110.0 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -49.66 -42.02 44.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 109.292 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -71.88 -32.19 67.18 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 109.282 -179.961 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 12.0 tp -65.99 -60.5 2.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.353 179.932 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 53.3 t30 -43.0 -46.15 5.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 109.319 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 106' ' ' ASN . . . . . 0.843 ' HB3' HG21 ' A' ' 30' ' ' THR . 1.3 t-20 -47.35 -64.27 0.83 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.471 1.107 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 107' ' ' PHE . . . . . 0.445 ' O ' ' N ' ' A' ' 111' ' ' GLN . 7.8 t80 -44.16 -49.79 8.93 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.488 1.117 . . . . 0.0 110.979 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 12.2 mt-30 -53.24 -60.4 3.35 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.498 1.124 . . . . 0.0 110.294 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -53.81 -20.99 6.53 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.137 . . . . 0.0 109.338 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 110' ' ' VAL . . . . . 0.932 HG22 ' HE2' ' A' ' 34' ' ' LYS . 50.2 t -89.95 -27.72 5.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.486 1.116 . . . . 0.0 109.328 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 111' ' ' GLN . . . . . 0.445 ' N ' ' O ' ' A' ' 107' ' ' PHE . 2.0 pt20 -75.05 -33.71 61.76 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.471 1.107 . . . . 0.0 110.304 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -76.86 -31.44 56.83 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.493 1.121 . . . . 0.0 110.308 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.43 -34.19 54.71 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.513 1.133 . . . . 0.0 110.32 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 114' ' ' VAL . . . . . 0.836 HG23 ' O ' ' A' ' 110' ' ' VAL . 48.0 t -67.63 -61.24 1.78 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 0.0 109.273 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 1.4 p -49.88 -27.05 4.66 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.548 1.155 . . . . 0.0 110.013 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -80.43 -36.02 34.24 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 110.311 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -66.62 -34.08 77.08 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.13 . . . . 0.0 109.343 179.959 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 10.5 mm-40 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 0.0 110.306 179.987 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.98 0 N-CA-C 111.005 -0.838 . . . . 0.0 111.005 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 16.4 p -68.56 130.54 43.15 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 0.763 . . . . 0.0 110.024 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 16.6 m -150.25 100.85 2.94 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 109.97 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 143.55 -178.78 21.47 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.482 1.114 . . . . 0.0 111.036 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 19.8 p -174.16 104.68 0.11 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 0.772 . . . . 0.0 109.985 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 47.0 p -170.69 -58.26 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 110.018 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -51.23 -77.0 0.15 Allowed Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.53 1.144 . . . . 0.0 111.021 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 4.0 mt-30 66.74 80.53 0.22 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 0.77 . . . . 0.0 110.313 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -156.44 158.2 36.87 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.515 1.135 . . . . 0.0 109.325 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.422 ' O ' HD11 ' A' ' 15' ' ' ILE . 19.1 mtt85 -70.72 65.85 0.33 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 110.283 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -80.26 153.52 28.44 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.518 1.136 . . . . 0.0 109.296 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' PHE . . . . . 0.702 ' CD2' ' CD2' ' A' ' 74' ' ' LEU . 32.7 t80 -45.57 -45.07 13.35 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.52 1.138 . . . . 0.0 111.0 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -69.74 -32.64 71.29 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.46 1.1 . . . . 0.0 110.028 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 45.1 m -73.38 -37.56 65.97 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.113 . . . . 0.0 109.997 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . 0.537 HD12 HD11 ' A' ' 77' ' ' LEU . 45.4 mt -75.35 -51.16 21.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.538 1.149 . . . . 0.0 109.273 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' ILE . . . . . 0.904 HD13 HD11 ' A' ' 96' ' ' LEU . 0.4 OUTLIER -46.14 -66.35 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.494 1.121 . . . . 0.0 109.282 -179.997 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 15.4 mt-30 -40.3 -47.51 2.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.0 110.295 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 27.4 m -62.67 -46.02 90.09 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.516 1.135 . . . . 0.0 110.387 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 28.5 m -56.38 -52.11 65.81 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.112 . . . . 0.0 108.252 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 18.0 t -49.25 -55.13 13.61 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.461 1.101 . . . . 0.0 109.964 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -50.37 -59.16 7.99 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.524 1.14 . . . . 0.0 111.03 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . 0.501 ' OD1' ' CD2' ' A' ' 63' ' ' LEU . 58.3 m-20 -41.16 -56.07 2.46 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 0.755 . . . . 0.0 109.277 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . 0.512 ' HA ' HD12 ' A' ' 26' ' ' ILE . 54.1 mt -45.33 -60.58 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.111 . . . . 0.0 109.27 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 36.6 mm-40 -41.97 -61.68 1.08 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 0.0 110.275 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' ARG . . . . . 0.56 ' HB3' HD13 ' A' ' 63' ' ' LEU . 2.7 mpt_? -46.95 -58.31 4.09 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.463 1.102 . . . . 0.0 110.287 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.877 ' HA ' HG23 ' A' ' 60' ' ' THR . 17.7 mt -43.49 -49.94 1.47 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.548 1.155 . . . . 0.0 109.303 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -68.52 -31.87 71.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.992 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' GLN . . . . . 0.448 ' N ' ' O ' ' A' ' 25' ' ' ARG . 9.2 mt-30 -66.55 -65.61 0.66 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 110.33 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.624 ' HB3' ' OG1' ' A' ' 60' ' ' THR . . . -47.68 -41.92 23.66 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.538 1.149 . . . . 0.0 109.27 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' THR . . . . . 0.676 HG23 HG21 ' A' ' 110' ' ' VAL . 1.8 m -59.4 -29.55 67.81 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 0.0 110.395 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.422 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -77.88 -38.11 46.61 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.436 1.085 . . . . 0.0 109.255 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' GLN . . . . . 0.74 ' HB3' HD13 ' A' ' 56' ' ' LEU . 0.3 OUTLIER -62.34 -39.36 92.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.49 1.118 . . . . 0.0 110.341 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.603 HG22 ' CE ' ' A' ' 37' ' ' MET . 2.6 mt -62.3 -42.27 94.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.538 1.149 . . . . 0.0 109.324 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . 0.842 ' HE2' HG22 ' A' ' 110' ' ' VAL . 19.5 mttm -70.7 -43.76 68.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 0.0 109.283 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 18.0 m-80 -64.95 -44.42 89.49 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.521 1.138 . . . . 0.0 109.262 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.453 HD13 ' HB3' ' A' ' 52' ' ' ASN . 53.7 mt -70.85 -28.54 64.67 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.115 . . . . 0.0 109.313 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . 0.603 ' CE ' HG22 ' A' ' 33' ' ' ILE . 2.8 ttm -50.48 -66.67 0.35 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 111.025 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' SER . . . . . 0.461 ' O ' ' N ' ' A' ' 41' ' ' GLY . 0.3 OUTLIER -47.65 -48.85 28.7 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.99 -179.977 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -40.25 -50.81 2.74 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.443 1.089 . . . . 0.0 110.286 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 0.813 HD11 HD11 ' A' ' 53' ' ' LEU . 1.3 mt -60.91 -41.72 96.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.452 1.095 . . . . 0.0 109.276 -179.96 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . 0.461 ' N ' ' O ' ' A' ' 38' ' ' SER . . . -67.53 66.86 0.27 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.474 1.109 . . . . 0.0 110.996 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' THR . . . . . 0.443 ' N ' ' O ' ' A' ' 40' ' ' LEU . 7.3 p -142.77 46.43 1.57 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.467 0.745 . . . . 0.0 110.428 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 74.54 -59.4 0.55 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.311 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -101.58 177.25 4.97 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 110.29 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 29.6 p30 -139.58 167.77 21.33 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.272 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -140.71 131.5 25.82 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.113 . . . . 0.0 109.976 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 34.6 m -62.11 -28.81 69.89 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.474 1.109 . . . . 0.0 109.979 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 5.8 mmtt -58.0 -28.47 64.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.117 . . . . 0.0 109.348 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.58 HD23 ' N ' ' A' ' 49' ' ' LEU . 0.2 OUTLIER -86.49 -61.23 1.79 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 109.302 -179.982 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 54.2 mt-30 -39.31 -41.82 0.95 Allowed 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.474 1.109 . . . . 0.0 110.276 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -67.99 -45.34 74.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 110.278 -179.967 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' ASN . . . . . 0.454 ' N ' ' O ' ' A' ' 49' ' ' LEU . 1.2 t-20 -53.6 -47.27 70.34 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.548 1.155 . . . . 0.0 109.305 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' LEU . . . . . 0.813 HD11 HD11 ' A' ' 40' ' ' LEU . 50.2 mt -49.58 -67.92 0.22 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.557 1.161 . . . . 0.0 109.271 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' GLN . . . . . 0.419 ' O ' ' N ' ' A' ' 57' ' ' GLN . 93.4 mt-30 -43.36 -61.35 1.38 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.108 . . . . 0.0 110.242 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -44.08 -46.41 8.56 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.46 1.1 . . . . 0.0 110.304 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.74 HD13 ' HB3' ' A' ' 32' ' ' GLN . 6.7 mt -67.3 -35.98 80.57 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.124 . . . . 0.0 109.288 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 57' ' ' GLN . . . . . 0.842 HE22 HG11 ' A' ' 114' ' ' VAL . 36.7 mt-30 -67.36 -66.3 0.58 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.548 1.155 . . . . 0.0 110.295 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 57.8 t60 -44.4 -59.73 2.27 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 109.583 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 6.1 t -38.94 -60.49 0.85 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 110.003 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 60' ' ' THR . . . . . 0.877 HG23 ' HA ' ' A' ' 26' ' ' ILE . 25.3 m -54.67 -44.68 73.52 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.511 1.132 . . . . 0.0 110.365 -179.951 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 4.8 t30 -44.96 -65.67 0.5 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 109.304 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 62' ' ' GLN . . . . . 0.471 ' HA ' ' CE ' ' A' ' 65' ' ' LYS . 9.9 mt-30 -53.42 -53.05 56.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 110.31 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 63' ' ' LEU . . . . . 0.56 HD13 ' HB3' ' A' ' 25' ' ' ARG . 4.1 mt -39.45 -45.71 1.56 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.443 1.089 . . . . 0.0 109.343 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -67.12 -46.83 72.97 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 109.253 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . 0.471 ' CE ' ' HA ' ' A' ' 62' ' ' GLN . 0.6 OUTLIER -46.87 -41.22 15.42 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.5 1.125 . . . . 0.0 109.265 179.989 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 -70.83 -51.81 24.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.128 . . . . 0.0 110.321 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 1.7 m -43.87 -55.18 4.72 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 0.0 110.406 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -57.11 -40.84 77.86 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.456 1.098 . . . . 0.0 109.334 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -63.23 -44.87 94.02 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.474 1.109 . . . . 0.0 110.275 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.507 HD22 HG23 ' A' ' 15' ' ' ILE . 66.7 mt -66.01 -51.71 55.88 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 109.321 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 71' ' ' LEU . . . . . 0.747 HD13 ' SD ' ' A' ' 97' ' ' MET . 53.3 mt -49.63 -23.68 1.82 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 25.5 mttt -85.42 -41.42 15.44 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 109.29 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 73' ' ' GLU . . . . . 0.417 ' HG3' HD13 ' A' ' 15' ' ' ILE . 5.7 pt-20 -72.34 -24.25 61.27 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.516 1.135 . . . . 0.0 110.327 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 74' ' ' LEU . . . . . 0.702 ' CD2' ' CD2' ' A' ' 12' ' ' PHE . 0.5 OUTLIER -64.29 -67.41 0.43 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.128 . . . . 0.0 109.3 179.995 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -55.0 -25.71 39.21 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.505 1.128 . . . . 0.0 110.99 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -61.59 -40.31 94.34 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.542 0.789 . . . . 0.0 110.012 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . 0.537 HD11 HD12 ' A' ' 15' ' ' ILE . 54.2 mt -47.03 157.31 0.49 Allowed Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 0.0 109.31 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.9 -178.68 4.3 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.508 1.794 . . . . 0.0 111.023 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -117.48 148.84 43.68 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.121 . . . . 0.0 109.273 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 167.23 27.5 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.532 1.806 . . . . 0.0 110.978 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -68.79 -32.91 72.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 109.321 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 2.1 m -82.29 137.47 34.82 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.108 . . . . 0.0 109.979 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 40.1 m -78.55 -19.48 52.75 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.549 1.156 . . . . 0.0 110.409 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -65.19 -41.35 94.65 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.525 1.141 . . . . 0.0 110.016 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 56.7 mm-40 -77.01 -23.42 52.21 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.475 1.109 . . . . 0.0 110.327 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 70.7 mt-30 -63.62 -51.26 66.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.424 1.077 . . . . 0.0 110.327 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.72 -53.29 49.52 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.473 1.108 . . . . 0.0 110.331 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 84.8 mm-40 -50.14 -29.48 9.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 0.0 110.282 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 18.7 mt-30 -71.61 -65.85 0.71 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.475 1.109 . . . . 0.0 110.285 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 19.1 ptp180 -57.24 -39.56 75.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.487 1.117 . . . . 0.0 110.278 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 52.5 mt -54.23 -47.29 72.35 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 109.303 -179.969 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 8.8 mm100 -61.09 -51.98 66.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.145 . . . . 0.0 110.339 179.938 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 93' ' ' LYS . . . . . 0.52 ' HG3' HD13 ' A' ' 74' ' ' LEU . 0.8 OUTLIER -56.07 -45.68 79.25 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.137 . . . . 0.0 109.321 179.997 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 23.3 mm-40 -46.77 -50.78 17.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.141 . . . . 0.0 110.31 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.13 -47.62 79.24 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.509 1.131 . . . . 0.0 110.302 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 96' ' ' LEU . . . . . 0.904 HD11 HD13 ' A' ' 16' ' ' ILE . 26.0 mt -48.29 -55.61 10.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.566 1.166 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 97' ' ' MET . . . . . 0.747 ' SD ' HD13 ' A' ' 71' ' ' LEU . 35.7 mmm -49.96 -49.15 51.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.46 1.1 . . . . 0.0 110.979 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -62.59 -60.84 2.95 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 109.314 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 99' ' ' ASP . . . . . 0.405 ' HB3' HD13 ' A' ' 23' ' ' ILE . 2.5 m-20 -43.12 -57.35 2.96 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.492 1.12 . . . . 0.0 109.345 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 30.8 t80 -48.64 -44.21 37.2 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.521 1.138 . . . . 0.0 110.957 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . 0.432 ' O ' ' N ' ' A' ' 104' ' ' LEU . 0.1 OUTLIER -58.7 -59.29 5.64 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 110.014 -179.988 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -43.37 -36.89 2.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 0.0 109.338 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -76.29 -42.67 44.56 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.556 1.16 . . . . 0.0 109.3 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . 0.432 ' N ' ' O ' ' A' ' 101' ' ' SER . 10.8 tp -56.09 -60.28 3.72 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.533 1.146 . . . . 0.0 109.253 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 32.9 t-20 -42.94 -48.07 5.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.35 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 106' ' ' ASN . . . . . 0.645 ' HB3' HG21 ' A' ' 30' ' ' THR . 1.0 OUTLIER -47.01 -58.67 3.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.452 1.095 . . . . 0.0 109.267 179.984 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 107' ' ' PHE . . . . . . . . . . . . . 6.5 t80 -51.66 -43.58 62.74 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.544 1.153 . . . . 0.0 110.987 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 108' ' ' GLN . . . . . 0.432 ' O ' ' N ' ' A' ' 111' ' ' GLN . 20.8 mt-30 -57.76 -65.71 0.59 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.527 1.142 . . . . 0.0 110.316 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -46.89 -25.32 0.75 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.307 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 110' ' ' VAL . . . . . 0.842 HG22 ' HE2' ' A' ' 34' ' ' LYS . 26.0 t -83.29 -41.83 17.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.476 1.11 . . . . 0.0 109.28 -179.945 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 111' ' ' GLN . . . . . 0.432 ' N ' ' O ' ' A' ' 108' ' ' GLN . 2.1 pt20 -55.72 -38.81 70.24 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 110.294 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.72 -57.24 11.68 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.486 1.116 . . . . 0.0 110.322 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -49.86 -45.48 50.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.12 . . . . 0.0 110.266 -179.946 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 114' ' ' VAL . . . . . 0.842 HG11 HE22 ' A' ' 57' ' ' GLN . 73.8 t -59.96 -56.66 15.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 109.322 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -49.17 -39.0 27.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.13 . . . . 0.0 110.004 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -58.48 -47.72 83.12 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.494 1.121 . . . . 0.0 110.278 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 10.0 mmmt -58.49 -37.22 75.11 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 0.0 109.294 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 118' ' ' GLU . . . . . 0.52 ' O ' HD12 ' A' ' 122' ' ' ILE . 3.4 mm-40 -81.16 -17.07 51.05 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.441 1.088 . . . . 0.0 110.307 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -74.69 -44.16 51.49 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 109.3 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 2.1 mt-10 -66.27 -39.06 89.18 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 110.289 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 3.5 t -53.77 -60.0 3.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.097 . . . . 0.0 109.985 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 122' ' ' ILE . . . . . 0.52 HD12 ' O ' ' A' ' 118' ' ' GLU . 2.2 mp -70.32 -43.82 78.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 109.325 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 123' ' ' ALA . . . . . 0.423 ' O ' ' CB ' ' A' ' 124' ' ' ARG . . . 54.36 -90.55 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.472 1.107 . . . . 0.0 109.29 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . 0.451 ' N ' ' O ' ' A' ' 122' ' ' ILE . 3.1 tmm_? 78.27 89.31 0.06 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.526 1.141 . . . . 0.0 110.301 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -140.98 144.96 35.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 110.015 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . 62.86 97.39 0.01 OUTLIER Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.505 1.128 . . . . 0.0 110.993 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 153.95 42.45 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.5 1.789 . . . . 0.0 111.014 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 12.5 p -155.93 109.21 2.71 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.52 1.138 . . . . 0.0 109.966 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 12.1 m -139.07 158.95 43.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.449 1.093 . . . . 0.0 110.019 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.032 0 O-C-N 124.464 1.103 . . . . 0.0 110.981 -179.998 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.02 0 N-CA-C 110.995 -0.842 . . . . 0.0 110.995 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 2.4 t 64.05 161.35 0.11 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.541 0.789 . . . . 0.0 110.007 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 2.6 m -105.12 -58.19 1.92 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 109.999 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 156.79 163.2 12.14 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.472 1.108 . . . . 0.0 110.974 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 52.2 p -110.03 147.63 33.19 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 0.764 . . . . 0.0 110.016 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 11.0 t -119.65 109.94 16.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.523 1.14 . . . . 0.0 109.99 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 120.49 -164.48 13.95 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.474 1.109 . . . . 0.0 110.988 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 15.8 mm-40 58.62 108.95 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.549 0.793 . . . . 0.0 110.273 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -62.03 147.93 45.65 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 109.305 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER 43.68 76.25 0.08 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 110.351 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . 0.439 ' O ' ' N ' ' A' ' 14' ' ' SER . 28.0 t70 -89.94 148.67 22.98 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.537 1.148 . . . . 0.0 109.296 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' PHE . . . . . 0.877 ' CE1' HD11 ' A' ' 16' ' ' ILE . 27.6 t80 -34.59 -61.64 0.38 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 111.05 179.946 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 18.0 t -50.6 -46.26 57.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 0.0 110.024 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . 0.439 ' N ' ' O ' ' A' ' 11' ' ' ASP . 54.8 m -58.53 -35.5 72.39 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.501 1.126 . . . . 0.0 109.977 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . 0.895 HD12 HD11 ' A' ' 77' ' ' LEU . 20.8 mt -80.0 -34.74 15.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 0.0 109.28 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' ILE . . . . . 0.877 HD11 ' CE1' ' A' ' 12' ' ' PHE . 5.1 mm -54.2 -64.52 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.522 1.139 . . . . 0.0 109.307 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -45.2 -54.87 6.39 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.13 . . . . 0.0 110.351 179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 30.9 m -54.67 -38.67 67.23 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.142 . . . . 0.0 110.353 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . 0.734 ' HB3' HD22 ' A' ' 96' ' ' LEU . 23.0 m -65.64 -53.05 46.85 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 108.315 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 31.4 t -56.13 -60.99 2.71 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.511 1.132 . . . . 0.0 110.007 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -45.31 -55.27 6.82 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.476 1.11 . . . . 0.0 111.004 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 22.7 m-20 -49.97 -55.7 13.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 0.762 . . . . 0.0 109.327 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . 0.503 HD11 ' HB2' ' A' ' 100' ' ' PHE . 30.3 mt -43.72 -57.01 0.66 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 109.314 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 69.6 mt-30 -45.31 -61.83 1.51 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 110.288 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' ARG . . . . . 0.438 ' HB3' HD13 ' A' ' 63' ' ' LEU . 1.3 mpt_? -43.29 -58.87 2.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 110.331 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.706 ' HA ' HG23 ' A' ' 60' ' ' THR . 17.4 mt -43.92 -49.36 1.85 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.487 1.117 . . . . 0.0 109.313 179.946 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -69.66 -31.34 69.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.553 1.158 . . . . 0.0 110.032 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' GLN . . . . . 0.435 ' N ' ' O ' ' A' ' 25' ' ' ARG . 10.8 mt-30 -67.04 -65.42 0.68 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.1 . . . . 0.0 110.249 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.558 ' HB3' ' OG1' ' A' ' 60' ' ' THR . . . -48.1 -40.6 23.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.297 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' THR . . . . . 0.883 HG21 ' HB3' ' A' ' 106' ' ' ASN . 2.0 m -61.25 -29.09 69.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.537 1.148 . . . . 0.0 110.399 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.413 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -79.1 -39.29 34.1 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.555 1.159 . . . . 0.0 109.313 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -60.8 -36.27 78.6 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.46 1.1 . . . . 0.0 110.318 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.571 HG22 ' CE ' ' A' ' 37' ' ' MET . 3.7 mt -66.14 -45.92 89.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.452 1.095 . . . . 0.0 109.288 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . 0.816 ' HE2' HG22 ' A' ' 110' ' ' VAL . 21.6 mttm -67.37 -36.2 80.87 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 0.0 109.303 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 3.4 m120 -73.15 -43.11 62.01 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.523 1.14 . . . . 0.0 109.287 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.572 ' O ' HD12 ' A' ' 40' ' ' LEU . 57.0 mt -75.26 -14.52 60.52 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.498 1.124 . . . . 0.0 109.273 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . 0.571 ' CE ' HG22 ' A' ' 33' ' ' ILE . 4.0 ttm -62.78 -63.67 1.15 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 1.132 . . . . 0.0 111.015 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -50.06 -49.23 51.96 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.511 1.132 . . . . 0.0 109.967 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.459 ' HB3' ' CD1' ' A' ' 49' ' ' LEU . 58.0 mt-30 -40.38 -51.8 2.78 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.533 1.145 . . . . 0.0 110.336 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 1.057 HD11 HD11 ' A' ' 53' ' ' LEU . 1.5 mt -58.69 -52.24 66.54 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 109.231 -179.951 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -65.39 77.8 0.09 OUTLIER Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.466 1.104 . . . . 0.0 111.01 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 3.4 p -149.91 -176.82 5.58 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 0.762 . . . . 0.0 110.42 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -88.39 54.85 3.19 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.477 1.111 . . . . 0.0 109.342 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 3.8 tm0? -176.72 169.02 2.56 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.491 1.119 . . . . 0.0 110.273 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -92.57 171.01 9.29 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.437 1.085 . . . . 0.0 109.282 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -170.88 101.66 0.22 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 110.016 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 15.1 t -86.92 -44.1 11.91 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.496 1.123 . . . . 0.0 109.968 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -45.65 -66.11 0.45 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.55 1.156 . . . . 0.0 109.337 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.582 HD23 ' N ' ' A' ' 49' ' ' LEU . 0.8 OUTLIER -41.72 -61.67 1.05 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.135 . . . . 0.0 109.29 -179.983 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 50' ' ' GLN . . . . . 0.509 ' HA ' HD12 ' A' ' 53' ' ' LEU . 0.5 OUTLIER -37.49 -60.54 0.68 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 110.246 -180.0 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -53.93 -40.07 66.42 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 110.304 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 52' ' ' ASN . . . . . 0.634 ' O ' HD12 ' A' ' 56' ' ' LEU . 1.9 t-20 -62.4 -46.93 86.36 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 109.299 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 53' ' ' LEU . . . . . 1.057 HD11 HD11 ' A' ' 40' ' ' LEU . 57.5 mt -47.57 -60.27 2.66 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 109.302 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 54' ' ' GLN . . . . . 0.408 ' O ' ' C ' ' A' ' 55' ' ' GLN . 4.6 mm100 -51.74 -70.14 0.09 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 110.302 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . 0.408 ' C ' ' O ' ' A' ' 54' ' ' GLN . 0.9 OUTLIER -38.24 -50.15 1.42 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.123 . . . . 0.0 110.313 -179.995 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.634 HD12 ' O ' ' A' ' 52' ' ' ASN . 2.0 mt -55.35 -51.52 66.51 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.451 1.095 . . . . 0.0 109.296 179.954 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 57' ' ' GLN . . . . . 0.557 HE22 HG11 ' A' ' 114' ' ' VAL . 67.3 mt-30 -52.26 -67.53 0.24 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.466 1.104 . . . . 0.0 110.267 -179.954 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 58' ' ' HIS . . . . . 0.498 ' NE2' ' NE2' ' A' ' 62' ' ' GLN . 6.6 t60 -41.82 -57.52 2.33 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.486 1.117 . . . . 0.0 109.641 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -39.1 -58.18 1.18 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 109.982 179.959 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 60' ' ' THR . . . . . 0.706 HG23 ' HA ' ' A' ' 26' ' ' ILE . 23.7 m -58.35 -45.71 87.66 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.432 1.082 . . . . 0.0 110.422 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -43.76 -62.44 1.1 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.463 1.102 . . . . 0.0 109.323 179.946 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 62' ' ' GLN . . . . . 0.498 ' NE2' ' NE2' ' A' ' 58' ' ' HIS . 1.8 mt-30 -52.52 -58.48 6.64 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 110.262 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 63' ' ' LEU . . . . . 0.438 HD13 ' HB3' ' A' ' 25' ' ' ARG . 9.4 mt -38.89 -54.3 1.65 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.485 1.116 . . . . 0.0 109.307 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -51.68 -57.18 9.94 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 109.324 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 4.1 mtmt -43.71 -45.62 7.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.134 . . . . 0.0 109.29 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -66.86 -50.05 63.76 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.53 1.144 . . . . 0.0 110.34 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 67' ' ' THR . . . . . 0.404 ' HG1' ' H ' ' A' ' 67' ' ' THR . 1.4 m -49.33 -53.0 24.39 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.12 . . . . 0.0 110.396 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 45.1 t30 -56.79 -33.94 67.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 109.293 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 69' ' ' GLU . . . . . 0.4 ' O ' ' CG ' ' A' ' 72' ' ' LYS . 1.1 mt-10 -73.19 -26.06 61.01 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 1.105 . . . . 0.0 110.278 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.409 HD22 ' OE2' ' A' ' 73' ' ' GLU . 78.1 mt -86.85 -36.19 18.6 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 109.275 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 71' ' ' LEU . . . . . 0.414 HD22 ' SD ' ' A' ' 97' ' ' MET . 41.1 mt -63.04 -22.39 66.82 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 109.31 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . 0.434 ' HG3' ' N ' ' A' ' 73' ' ' GLU . 2.9 pttt -88.75 -42.8 11.72 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.535 1.147 . . . . 0.0 109.288 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 73' ' ' GLU . . . . . 0.598 ' HG3' HD13 ' A' ' 15' ' ' ILE . 6.9 pt-20 -68.14 -29.08 67.9 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.411 1.069 . . . . 0.0 110.297 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 74' ' ' LEU . . . . . 0.767 HD13 ' HB2' ' A' ' 93' ' ' LYS . 1.1 mt -55.14 -69.02 0.14 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 0.0 109.325 179.955 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -59.36 -24.59 59.33 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.476 1.11 . . . . 0.0 111.013 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -59.87 -36.49 77.01 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.478 0.752 . . . . 0.0 110.005 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . 0.895 HD11 HD12 ' A' ' 15' ' ' ILE . 51.9 mt -50.06 156.83 1.24 Allowed Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 0.0 109.294 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 168.83 23.95 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.474 1.776 . . . . 0.0 110.964 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 79' ' ' LEU . . . . . 0.407 ' HA ' ' HD3' ' A' ' 80' ' ' PRO . 1.0 OUTLIER -109.56 144.0 28.97 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 109.318 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 80' ' ' PRO . . . . . 0.407 ' HD3' ' HA ' ' A' ' 79' ' ' LEU . 18.4 Cg_endo -74.97 165.14 31.97 Favored 'Trans proline' 0 C--N 1.359 1.113 0 O-C-N 124.496 1.788 . . . . 0.0 111.024 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -67.87 -32.35 72.79 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.558 1.162 . . . . 0.0 109.318 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -84.18 124.39 31.11 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.541 1.151 . . . . 0.0 109.993 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 70.7 m -65.42 -40.78 93.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 110.408 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -44.44 -33.41 1.68 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 109.999 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 51.7 mm-40 -83.6 -44.06 14.99 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.491 1.119 . . . . 0.0 110.283 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 69.3 mt-30 -43.58 -50.29 7.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.509 1.131 . . . . 0.0 110.307 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 87' ' ' ARG . . . . . 0.432 ' C ' ' N ' ' A' ' 89' ' ' GLN . 0.2 OUTLIER -67.63 -60.56 2.45 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.554 1.159 . . . . 0.0 110.318 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 74.8 mm-40 -40.92 -28.41 0.08 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 110.282 180.0 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 89' ' ' GLN . . . . . 0.432 ' N ' ' C ' ' A' ' 87' ' ' ARG . 3.1 mt-30 -74.96 -70.36 0.42 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 110.347 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 90' ' ' ARG . . . . . 0.419 ' O ' ' CG ' ' A' ' 94' ' ' GLU . 0.4 OUTLIER -51.9 -34.71 42.52 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 110.323 179.922 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . 0.404 HD23 ' HA ' ' A' ' 91' ' ' LEU . 34.2 mt -54.52 -40.49 68.67 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.136 . . . . 0.0 109.35 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 13.9 mm100 -70.47 -68.12 0.45 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.54 1.15 . . . . 0.0 110.314 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 93' ' ' LYS . . . . . 0.767 ' HB2' HD13 ' A' ' 74' ' ' LEU . 1.4 pttm -46.57 -40.23 12.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.127 . . . . 0.0 109.305 179.967 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 94' ' ' GLU . . . . . 0.419 ' CG ' ' O ' ' A' ' 90' ' ' ARG . 7.8 mm-40 -49.42 -57.5 6.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.475 1.11 . . . . 0.0 110.269 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 4.6 mpt_? -58.0 -42.06 84.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 110.372 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 96' ' ' LEU . . . . . 0.734 HD22 ' HB3' ' A' ' 19' ' ' CYS . 0.9 OUTLIER -55.48 -45.41 76.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.271 179.989 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 97' ' ' MET . . . . . 0.414 ' SD ' HD22 ' A' ' 71' ' ' LEU . 51.6 mmm -57.81 -47.19 83.31 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.533 1.146 . . . . 0.0 111.038 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -69.67 -47.27 63.88 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.122 . . . . 0.0 109.29 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -58.22 -55.0 40.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.54 1.15 . . . . 0.0 109.283 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 100' ' ' PHE . . . . . 0.503 ' HB2' HD11 ' A' ' 23' ' ' ILE . 26.6 t80 -49.66 -33.9 16.87 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.134 . . . . 0.0 110.989 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -68.1 -57.2 6.47 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.467 1.104 . . . . 0.0 110.03 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -46.94 -43.27 18.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.466 1.104 . . . . 0.0 109.275 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -70.54 -36.37 73.65 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.458 1.099 . . . . 0.0 109.311 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 10.2 tp -63.5 -61.46 2.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 0.0 109.287 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 20.8 t-20 -41.31 -47.2 3.43 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 109.318 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 106' ' ' ASN . . . . . 0.883 ' HB3' HG21 ' A' ' 30' ' ' THR . 0.8 OUTLIER -48.14 -61.11 2.15 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 109.286 -179.999 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 107' ' ' PHE . . . . . 0.419 ' O ' ' N ' ' A' ' 111' ' ' GLN . 6.3 t80 -49.08 -47.29 45.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 111.018 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 108' ' ' GLN . . . . . 0.401 ' O ' ' N ' ' A' ' 111' ' ' GLN . 13.0 mt-30 -55.79 -61.23 2.5 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 0.0 110.335 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -52.37 -21.56 3.72 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.54 1.15 . . . . 0.0 109.3 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 110' ' ' VAL . . . . . 0.867 ' O ' HG23 ' A' ' 114' ' ' VAL . 55.3 t -88.78 -31.44 5.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.528 1.143 . . . . 0.0 109.322 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 111' ' ' GLN . . . . . 0.419 ' N ' ' O ' ' A' ' 107' ' ' PHE . 1.0 OUTLIER -70.67 -34.57 72.14 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 110.275 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -78.62 -30.54 46.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.474 1.109 . . . . 0.0 110.289 -179.966 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.25 -31.87 43.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 110.272 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 114' ' ' VAL . . . . . 0.867 HG23 ' O ' ' A' ' 110' ' ' VAL . 41.2 t -67.3 -52.81 38.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.491 1.12 . . . . 0.0 109.303 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 6.5 m -51.48 -50.64 59.47 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 109.978 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 10.3 mt-10 -50.74 -40.12 53.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 110.267 -179.949 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.58 -58.95 6.09 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.425 1.078 . . . . 0.0 109.32 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 3.9 mm-40 -60.44 -15.3 25.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 110.271 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.23 -68.46 0.52 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.148 . . . . 0.0 109.291 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -41.44 -43.55 2.62 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 0.0 110.289 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 5.8 t -47.46 -65.53 0.55 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.487 1.117 . . . . 0.0 110.003 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 122' ' ' ILE . . . . . . . . . . . . . 2.3 mt -65.47 -49.09 80.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.117 . . . . 0.0 109.281 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -57.78 -171.42 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.561 1.163 . . . . 0.0 109.306 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.63 149.47 46.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 110.296 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 5.2 m 50.32 90.77 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.132 . . . . 0.0 110.003 179.953 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . -157.97 121.23 1.04 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.453 1.096 . . . . 0.0 111.0 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 124.54 8.71 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.447 1.762 . . . . 0.0 110.998 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 33.7 t -178.48 165.82 1.77 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 110.022 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 50.9 p -116.22 147.45 41.43 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.478 1.111 . . . . 0.0 110.011 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.969 0 O-C-N 124.531 1.144 . . . . 0.0 111.014 -179.985 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.968 0 N-CA-C 111.013 -0.835 . . . . 0.0 111.013 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.6 t -39.92 133.94 1.54 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 0.756 . . . . 0.0 110.003 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.3 t -175.44 94.69 0.07 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.127 . . . . 0.0 109.96 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 47.9 -107.34 0.23 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.473 1.108 . . . . 0.0 111.027 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 3.4 t 61.82 85.12 0.13 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.539 0.787 . . . . 0.0 110.016 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -123.9 91.14 3.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.14 . . . . 0.0 109.966 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -141.59 -137.17 3.36 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.532 1.145 . . . . 0.0 111.036 179.947 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 3.3 tt0 -152.26 65.91 0.83 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 0.758 . . . . 0.0 110.32 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -147.19 164.73 32.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.472 1.107 . . . . 0.0 109.27 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 8.0 mtt180 -82.11 59.6 4.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 110.281 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . 0.444 ' O ' ' N ' ' A' ' 14' ' ' SER . 19.6 m-20 -82.29 148.26 28.44 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.472 1.107 . . . . 0.0 109.29 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' PHE . . . . . 0.705 ' CE2' ' CD2' ' A' ' 74' ' ' LEU . 23.0 t80 -43.97 -48.91 8.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 111.025 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 2.9 t -67.03 -28.58 68.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 110.011 179.928 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . 0.444 ' N ' ' O ' ' A' ' 11' ' ' ASP . 49.6 m -77.35 -36.66 53.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.541 1.151 . . . . 0.0 109.974 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . 0.906 HD12 HD11 ' A' ' 77' ' ' LEU . 47.5 mt -75.46 -39.79 41.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 0.0 109.324 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' ILE . . . . . 0.823 HD13 HD11 ' A' ' 96' ' ' LEU . 0.8 OUTLIER -64.76 -62.19 1.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.128 . . . . 0.0 109.295 -179.974 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' GLN . . . . . 0.473 ' CG ' ' N ' ' A' ' 18' ' ' THR . 9.7 pt20 -42.45 -45.27 4.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 110.293 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . 0.473 ' N ' ' CG ' ' A' ' 17' ' ' GLN . 48.3 m -62.54 -37.4 85.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.461 1.101 . . . . 0.0 110.392 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . 0.457 ' N ' ' O ' ' A' ' 16' ' ' ILE . 19.6 m -68.74 -59.82 2.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.446 1.091 . . . . 0.0 108.294 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 7.1 t -45.77 -36.93 5.48 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 0.0 109.99 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -70.59 -54.96 9.1 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.474 1.109 . . . . 0.0 111.007 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 64.7 m-20 -50.97 -56.15 13.85 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.464 0.743 . . . . 0.0 109.259 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 43.5 mt -40.0 -60.28 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 109.316 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -42.45 -61.72 1.14 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.511 1.132 . . . . 0.0 110.306 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -46.66 -55.59 7.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 110.305 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.794 ' HA ' HG23 ' A' ' 60' ' ' THR . 18.5 mt -43.43 -50.87 1.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 0.0 109.315 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -67.98 -35.04 77.69 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 0.0 110.013 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' GLN . . . . . 0.419 ' O ' ' N ' ' A' ' 31' ' ' ALA . 14.9 mt-30 -61.59 -65.12 0.74 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 110.293 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.476 ' O ' HD12 ' A' ' 33' ' ' ILE . . . -48.11 -40.72 24.39 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 109.305 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' THR . . . . . 0.725 HG23 HG21 ' A' ' 110' ' ' VAL . 1.8 m -60.97 -28.68 69.17 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.54 1.15 . . . . 0.0 110.425 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.419 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -79.05 -38.86 35.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 0.0 109.278 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' GLN . . . . . 0.452 ' HB2' HD22 ' A' ' 56' ' ' LEU . 0.2 OUTLIER -59.98 -38.09 81.53 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.552 1.157 . . . . 0.0 110.35 179.978 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.571 HG22 ' CE ' ' A' ' 37' ' ' MET . 2.6 mt -65.13 -47.12 88.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 109.324 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . 0.757 ' HE2' HG22 ' A' ' 110' ' ' VAL . 22.0 mttm -67.38 -34.25 76.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.14 . . . . 0.0 109.321 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 35.0 t-20 -73.89 -39.18 64.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.267 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.743 ' O ' HD22 ' A' ' 40' ' ' LEU . 40.0 mt -78.52 -23.69 46.15 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.533 1.146 . . . . 0.0 109.237 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . 0.571 ' CE ' HG22 ' A' ' 33' ' ' ILE . 3.5 ttm -54.68 -50.03 69.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 110.965 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 38' ' ' SER . . . . . 0.455 ' O ' ' N ' ' A' ' 41' ' ' GLY . 0.1 OUTLIER -43.66 -55.34 4.42 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.494 1.121 . . . . 0.0 109.975 -179.981 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.704 HE22 HD23 ' A' ' 36' ' ' LEU . 5.2 mt-30 -40.5 -70.57 0.1 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.53 1.144 . . . . 0.0 110.264 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 0.788 HD21 HD11 ' A' ' 53' ' ' LEU . 0.3 OUTLIER -40.82 -30.08 0.12 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.508 1.13 . . . . 0.0 109.326 -179.981 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . 0.467 ' C ' HG23 ' A' ' 42' ' ' THR . . . -69.44 58.94 0.65 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.468 1.105 . . . . 0.0 111.032 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 42' ' ' THR . . . . . 0.467 HG23 ' C ' ' A' ' 41' ' ' GLY . 21.1 p -155.42 -47.01 0.08 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.518 0.775 . . . . 0.0 110.376 -179.957 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 73.36 64.52 0.1 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.434 1.084 . . . . 0.0 109.322 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 20.4 tt0 -164.04 71.83 0.23 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.509 1.13 . . . . 0.0 110.293 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 45' ' ' ASP . . . . . 0.424 ' O ' ' CB ' ' A' ' 46' ' ' SER . 0.5 OUTLIER 63.06 134.31 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.539 1.15 . . . . 0.0 109.248 -179.997 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . 0.533 ' HB2' HD12 ' A' ' 49' ' ' LEU . 1.6 p 164.57 69.11 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.454 1.096 . . . . 0.0 110.014 179.955 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -88.81 -56.55 3.25 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.547 1.154 . . . . 0.0 109.967 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -43.8 -29.64 0.56 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.472 1.108 . . . . 0.0 109.313 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.786 HD23 ' N ' ' A' ' 49' ' ' LEU . 0.2 OUTLIER -70.45 -68.37 0.43 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.116 . . . . 0.0 109.282 -179.983 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 50' ' ' GLN . . . . . 0.748 ' HA ' HD12 ' A' ' 53' ' ' LEU . 51.5 mt-30 -39.97 -58.83 1.33 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.481 1.113 . . . . 0.0 110.297 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -44.8 -37.13 3.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 0.0 110.349 179.952 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 52' ' ' ASN . . . . . 0.454 ' N ' ' O ' ' A' ' 49' ' ' LEU . 5.4 t-20 -68.1 -42.86 79.66 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.511 1.132 . . . . 0.0 109.29 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 53' ' ' LEU . . . . . 0.788 HD11 HD21 ' A' ' 40' ' ' LEU . 27.5 mt -51.98 -61.02 2.52 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 109.303 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -48.02 -62.95 1.21 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 110.32 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -43.34 -50.96 6.6 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.471 1.107 . . . . 0.0 110.306 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.452 HD22 ' HB2' ' A' ' 32' ' ' GLN . 3.5 mt -52.1 -56.35 14.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.317 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 57.2 mt-30 -45.41 -64.43 0.72 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.122 . . . . 0.0 110.283 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 58' ' ' HIS . . . . . 0.434 ' O ' ' N ' ' A' ' 61' ' ' ASN . 6.8 t60 -51.58 -51.79 52.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 109.611 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -39.97 -46.12 2.01 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 109.959 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 60' ' ' THR . . . . . 0.794 HG23 ' HA ' ' A' ' 26' ' ' ILE . 92.0 m -74.5 -38.0 62.98 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.535 1.147 . . . . 0.0 110.413 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 61' ' ' ASN . . . . . 0.434 ' N ' ' O ' ' A' ' 58' ' ' HIS . 25.7 t30 -50.4 -53.94 25.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.32 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 62' ' ' GLN . . . . . 0.409 ' O ' ' C ' ' A' ' 63' ' ' LEU . 17.8 mm-40 -57.74 -61.18 2.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 110.293 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 63' ' ' LEU . . . . . 0.409 ' C ' ' O ' ' A' ' 62' ' ' GLN . 4.5 mt -38.98 -61.49 0.74 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.556 1.16 . . . . 0.0 109.331 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -42.09 -56.77 2.72 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.463 1.102 . . . . 0.0 109.319 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.76 -50.08 4.31 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.541 1.15 . . . . 0.0 109.29 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 2.3 mt-10 -61.11 -47.09 87.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 110.287 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 67' ' ' THR . . . . . 0.596 HG21 ' CD1' ' A' ' 100' ' ' PHE . 1.3 m -47.54 -57.37 5.49 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 110.373 -179.928 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 49.8 t-20 -49.21 -51.72 31.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.268 179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 6.2 mt-10 -55.15 -45.34 75.66 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.445 1.091 . . . . 0.0 110.263 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.521 HD22 HG23 ' A' ' 15' ' ' ILE . 81.4 mt -60.83 -49.59 76.85 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.114 . . . . 0.0 109.333 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 33.5 mt -53.13 -34.86 58.61 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.525 1.141 . . . . 0.0 109.336 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 4.2 mtpm? -64.39 -45.54 87.21 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.312 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 73' ' ' GLU . . . . . 0.497 ' HB2' HD13 ' A' ' 15' ' ' ILE . 13.7 mt-10 -60.23 -51.5 69.29 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.468 1.105 . . . . 0.0 110.298 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 74' ' ' LEU . . . . . 0.77 HD11 HG12 ' A' ' 16' ' ' ILE . 1.7 mt -41.31 -63.06 0.74 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 0.0 109.331 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -61.28 -25.37 64.64 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.525 1.141 . . . . 0.0 111.0 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 76' ' ' SER . . . . . 0.427 ' N ' ' O ' ' A' ' 73' ' ' GLU . 0.3 OUTLIER -69.45 -40.72 77.02 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.54 0.788 . . . . 0.0 109.991 179.977 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . 0.906 HD11 HD12 ' A' ' 15' ' ' ILE . 59.4 mt -50.45 154.02 2.39 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 109.328 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 -163.29 0.18 Allowed 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.5 1.79 . . . . 0.0 111.006 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.5 mt -131.64 149.28 73.02 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 0.0 109.346 179.919 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.97 161.65 38.51 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.511 1.795 . . . . 0.0 111.026 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -66.61 -29.98 70.15 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 109.294 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -87.94 151.44 22.81 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 0.0 109.973 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 10.2 m -84.77 -41.56 16.03 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.537 1.148 . . . . 0.0 110.406 180.0 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -44.38 -34.23 1.93 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.132 . . . . 0.0 109.976 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 57.0 mm-40 -84.08 -39.76 19.14 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.555 1.159 . . . . 0.0 110.31 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 58.0 mt-30 -52.17 -40.71 61.85 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.463 1.102 . . . . 0.0 110.275 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.46 -57.88 4.32 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.126 . . . . 0.0 110.281 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 10.2 mm-40 -50.17 -28.09 6.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 110.295 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 19.0 mt-30 -73.28 -64.25 1.02 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 110.317 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 1.2 ptm180 -59.13 -36.84 75.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 0.0 110.282 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 36.9 mt -55.6 -53.39 57.1 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.279 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 19.6 mm100 -56.92 -45.06 82.96 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 110.309 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 93' ' ' LYS . . . . . 0.676 ' HG3' HD13 ' A' ' 74' ' ' LEU . 0.7 OUTLIER -57.59 -58.42 8.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.472 1.108 . . . . 0.0 109.285 -179.992 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 6.0 mm-40 -41.11 -52.05 3.31 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 110.277 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -61.08 -47.19 87.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.556 1.16 . . . . 0.0 110.299 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 96' ' ' LEU . . . . . 0.823 HD11 HD13 ' A' ' 16' ' ' ILE . 51.8 mt -48.3 -47.43 36.61 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.48 1.112 . . . . 0.0 109.336 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 1.9 mtp -59.55 -58.6 7.88 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.462 1.101 . . . . 0.0 110.976 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -55.79 -53.2 59.55 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.46 1.1 . . . . 0.0 109.286 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 12.7 m-20 -51.66 -54.74 24.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 109.306 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 100' ' ' PHE . . . . . 0.596 ' CD1' HG21 ' A' ' 67' ' ' THR . 21.0 t80 -54.77 -41.22 70.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 110.988 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . 0.421 ' O ' ' N ' ' A' ' 104' ' ' LEU . 0.1 OUTLIER -61.69 -55.53 29.44 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.522 1.139 . . . . 0.0 110.009 179.977 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -48.57 -35.98 14.56 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.45 1.094 . . . . 0.0 109.312 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -77.51 -32.21 53.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.448 1.092 . . . . 0.0 109.342 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . 0.421 ' N ' ' O ' ' A' ' 101' ' ' SER . 10.8 tp -69.39 -62.79 1.24 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.502 1.126 . . . . 0.0 109.284 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 66.3 t30 -43.11 -43.46 4.48 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 109.257 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 106' ' ' ASN . . . . . 0.573 ' HB3' HG21 ' A' ' 30' ' ' THR . 1.1 t-20 -51.63 -53.59 36.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 109.308 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 107' ' ' PHE . . . . . . . . . . . . . 6.6 t80 -55.86 -43.62 77.3 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 111.005 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 108' ' ' GLN . . . . . 0.42 ' O ' ' N ' ' A' ' 111' ' ' GLN . 26.9 mt-30 -57.72 -65.02 0.7 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.453 1.095 . . . . 0.0 110.316 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -47.12 -25.13 0.8 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.466 1.103 . . . . 0.0 109.318 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 110' ' ' VAL . . . . . 0.757 HG22 ' HE2' ' A' ' 34' ' ' LYS . 16.9 t -83.53 -41.79 17.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.554 1.159 . . . . 0.0 109.294 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 111' ' ' GLN . . . . . 0.42 ' N ' ' O ' ' A' ' 108' ' ' GLN . 2.1 pt20 -55.13 -38.47 68.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 110.317 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 1.4 tmt_? -65.22 -62.64 1.42 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 110.289 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -43.15 -47.58 6.22 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.545 1.153 . . . . 0.0 110.28 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 114' ' ' VAL . . . . . . . . . . . . . 38.7 t -55.56 -50.04 69.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.521 1.138 . . . . 0.0 109.263 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 6.6 m -51.2 -49.03 61.79 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 109.996 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -53.76 -43.56 69.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 110.287 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.62 -52.33 65.28 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 109.274 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 11.1 mm-40 -60.56 -25.55 66.26 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.46 1.1 . . . . 0.0 110.355 179.953 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.72 -54.55 7.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.121 . . . . 0.0 109.307 179.966 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 38.8 mt-10 -47.25 -45.43 23.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.13 . . . . 0.0 110.271 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -54.35 -64.89 0.69 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.531 1.144 . . . . 0.0 110.042 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 122' ' ' ILE . . . . . . . . . . . . . 2.1 mt -58.78 -66.04 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.537 1.148 . . . . 0.0 109.317 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -46.68 156.2 0.2 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.448 1.093 . . . . 0.0 109.321 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.37 164.91 3.95 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 0.0 110.256 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 3.5 t -100.38 -60.51 1.51 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 109.999 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . -55.41 108.49 1.04 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.538 1.149 . . . . 0.0 111.024 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.93 -36.75 2.43 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.529 1.805 . . . . 0.0 111.008 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -136.2 122.3 20.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 0.0 109.979 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 14.9 m -76.03 -59.71 2.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.13 . . . . 0.0 110.03 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.002 0 O-C-N 124.54 1.15 . . . . 0.0 111.045 179.95 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.964 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 7.4 t 62.51 170.91 0.13 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.428 0.723 . . . . 0.0 109.987 179.952 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 97.1 p -160.94 156.98 25.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.445 1.09 . . . . 0.0 110.013 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 121.57 130.07 3.74 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.503 1.127 . . . . 0.0 110.955 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 69.0 m -84.41 103.81 13.89 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 0.78 . . . . 0.0 110.003 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -152.09 164.23 37.7 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 109.962 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -90.84 -88.19 1.38 Allowed Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.471 1.107 . . . . 0.0 110.997 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER 62.09 -172.81 0.15 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.466 0.745 . . . . 0.0 110.329 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -123.14 131.89 53.87 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 0.0 109.292 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER 47.8 71.44 0.34 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.442 1.089 . . . . 0.0 110.306 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 3.9 m-20 -84.14 157.81 21.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.468 1.105 . . . . 0.0 109.297 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' PHE . . . . . 0.63 ' CE1' HD11 ' A' ' 16' ' ' ILE . 31.9 t80 -43.86 -48.62 8.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.458 1.099 . . . . 0.0 111.029 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -65.22 -33.68 76.56 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 109.993 179.958 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 40.3 m -72.2 -39.12 68.82 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.508 1.13 . . . . 0.0 110.034 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . 0.755 HD12 HD11 ' A' ' 77' ' ' LEU . 43.0 mt -73.89 -45.07 50.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.467 1.105 . . . . 0.0 109.281 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' ILE . . . . . 0.747 HG12 HD11 ' A' ' 74' ' ' LEU . 0.4 OUTLIER -50.08 -65.96 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 0.0 109.296 179.99 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' GLN . . . . . 0.404 ' C ' ' O ' ' A' ' 16' ' ' ILE . 43.5 mt-30 -38.66 -53.46 1.62 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 110.313 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 28.2 m -56.51 -42.33 78.18 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.132 . . . . 0.0 110.378 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . 0.451 ' N ' ' O ' ' A' ' 16' ' ' ILE . 54.1 m -61.19 -57.68 11.44 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.549 1.155 . . . . 0.0 108.325 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 5.1 t -50.44 -55.07 17.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 109.984 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -52.11 -55.19 22.64 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.431 1.082 . . . . 0.0 110.961 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 71.8 m-20 -47.33 -52.37 16.63 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.492 0.76 . . . . 0.0 109.271 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 47.5 mt -47.48 -55.5 2.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.505 1.128 . . . . 0.0 109.295 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 73.6 mm-40 -47.44 -60.94 2.16 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.433 1.083 . . . . 0.0 110.291 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' ARG . . . . . 0.406 ' O ' ' N ' ' A' ' 28' ' ' GLN . 3.4 mpt_? -47.92 -55.31 10.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 110.277 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.823 ' HA ' HG23 ' A' ' 60' ' ' THR . 81.2 mt -44.3 -48.94 2.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.14 . . . . 0.0 109.321 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -69.76 -33.22 72.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.448 1.093 . . . . 0.0 109.991 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' GLN . . . . . 0.406 ' N ' ' O ' ' A' ' 25' ' ' ARG . 6.7 mt-30 -61.96 -64.48 0.92 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 110.287 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.639 ' O ' HD12 ' A' ' 33' ' ' ILE . . . -48.7 -39.97 26.56 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.522 1.139 . . . . 0.0 109.296 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' THR . . . . . 0.808 HG23 HG21 ' A' ' 110' ' ' VAL . 1.8 m -61.97 -28.44 69.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.559 1.162 . . . . 0.0 110.399 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -80.02 -37.91 33.09 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.477 1.111 . . . . 0.0 109.304 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' GLN . . . . . 0.676 ' HB3' HD13 ' A' ' 56' ' ' LEU . 0.4 OUTLIER -62.48 -36.42 82.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 0.0 110.291 179.971 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.705 HG22 ' CE ' ' A' ' 37' ' ' MET . 2.8 mt -67.14 -45.17 87.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . 0.623 ' HE2' HG22 ' A' ' 110' ' ' VAL . 18.8 mttm -68.27 -31.55 71.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.11 . . . . 0.0 109.307 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 39.9 t-20 -78.28 -41.26 34.46 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 1.15 . . . . 0.0 109.354 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.602 HD23 ' NE2' ' A' ' 39' ' ' GLN . 37.3 mt -77.0 -14.69 59.81 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.328 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . 0.705 ' CE ' HG22 ' A' ' 33' ' ' ILE . 3.5 ttm -62.17 -69.63 0.24 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.466 1.104 . . . . 0.0 110.995 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -54.92 -39.99 69.39 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 0.0 110.034 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.602 ' NE2' HD23 ' A' ' 36' ' ' LEU . 0.9 OUTLIER -44.58 -46.51 10.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.568 1.168 . . . . 0.0 110.265 179.988 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 0.859 HD11 HD11 ' A' ' 53' ' ' LEU . 3.5 mt -49.76 -59.17 4.07 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 109.348 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -43.61 -50.53 6.96 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.482 1.114 . . . . 0.0 111.005 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 42' ' ' THR . . . . . 0.505 ' O ' ' CB ' ' A' ' 43' ' ' LYS . 2.3 m -95.34 88.46 5.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.499 0.764 . . . . 0.0 110.355 -179.955 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . 0.505 ' CB ' ' O ' ' A' ' 42' ' ' THR . 1.8 mmtp 163.8 177.96 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.46 1.1 . . . . 0.0 109.316 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 1.6 tt0 -118.38 115.87 25.56 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.115 . . . . 0.0 110.277 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER 73.3 -60.08 0.54 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.488 1.118 . . . . 0.0 109.31 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER 44.68 63.89 1.54 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 109.997 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 8.4 t -84.79 -28.25 26.29 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.448 1.093 . . . . 0.0 110.025 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.96 -31.62 68.9 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.462 1.102 . . . . 0.0 109.325 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.784 HD23 ' N ' ' A' ' 49' ' ' LEU . 0.1 OUTLIER -77.42 -60.48 2.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.456 1.097 . . . . 0.0 109.317 -179.992 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 50' ' ' GLN . . . . . 0.648 ' HA ' HD12 ' A' ' 53' ' ' LEU . 1.5 mm-40 -36.37 -51.09 0.79 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.141 . . . . 0.0 110.288 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -63.02 -46.17 88.88 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.547 1.154 . . . . 0.0 110.292 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 52' ' ' ASN . . . . . 0.485 ' O ' ' N ' ' A' ' 56' ' ' LEU . 1.2 m-20 -59.63 -52.44 65.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.529 1.143 . . . . 0.0 109.29 -179.967 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 53' ' ' LEU . . . . . 0.859 HD11 HD11 ' A' ' 40' ' ' LEU . 47.4 mt -39.92 -49.83 2.46 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 109.333 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 70.2 mt-30 -70.27 -36.76 74.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 110.302 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . 0.462 ' N ' ' O ' ' A' ' 52' ' ' ASN . 1.0 OUTLIER -70.72 -17.25 62.82 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.119 . . . . 0.0 110.288 -179.969 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.676 HD13 ' HB3' ' A' ' 32' ' ' GLN . 8.5 mt -93.4 -29.94 15.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.551 1.157 . . . . 0.0 109.315 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 57' ' ' GLN . . . . . 0.721 HE22 HG11 ' A' ' 114' ' ' VAL . 69.8 mt-30 -71.84 -58.93 3.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 110.319 179.944 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 37.8 t60 -49.43 -55.43 13.14 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.495 1.122 . . . . 0.0 109.603 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -43.21 -55.21 4.08 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 110.012 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 60' ' ' THR . . . . . 0.823 HG23 ' HA ' ' A' ' 26' ' ' ILE . 52.1 m -62.95 -49.76 73.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 110.394 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -41.69 -57.66 2.23 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.493 1.12 . . . . 0.0 109.32 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 62' ' ' GLN . . . . . 0.435 ' O ' ' N ' ' A' ' 65' ' ' LYS . 27.1 mm-40 -59.76 -56.32 23.31 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.553 1.158 . . . . 0.0 110.31 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 63' ' ' LEU . . . . . 0.425 ' C ' ' O ' ' A' ' 62' ' ' GLN . 5.7 mt -38.18 -46.04 1.01 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 109.326 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -63.72 -50.96 67.1 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.112 . . . . 0.0 109.325 179.946 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . 0.435 ' N ' ' O ' ' A' ' 62' ' ' GLN . 46.8 mttt -50.3 -29.44 9.77 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 109.27 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 8.8 mt-10 -80.14 -53.9 6.26 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 0.0 110.285 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 1.7 m -47.86 -40.61 21.93 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.49 1.119 . . . . 0.0 110.393 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 31.8 t30 -64.45 -44.47 91.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 109.318 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -64.14 -39.47 94.08 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.449 1.093 . . . . 0.0 110.28 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 72.8 mt -70.75 -49.81 42.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.482 1.114 . . . . 0.0 109.286 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 63.1 mt -53.69 -20.49 5.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.339 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 6.4 mtpm? -90.06 -33.73 16.2 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.108 . . . . 0.0 109.294 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 73' ' ' GLU . . . . . 0.433 ' HG3' HD13 ' A' ' 15' ' ' ILE . 5.4 pt-20 -79.93 -30.48 39.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.553 1.158 . . . . 0.0 110.255 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 74' ' ' LEU . . . . . 0.747 HD11 HG12 ' A' ' 16' ' ' ILE . 0.4 OUTLIER -58.87 -68.16 0.29 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.485 1.116 . . . . 0.0 109.237 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -53.11 -27.81 31.86 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.493 1.12 . . . . 0.0 110.994 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -58.13 -44.73 87.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 0.781 . . . . 0.0 110.003 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . 0.755 HD11 HD12 ' A' ' 15' ' ' ILE . 56.2 mt -41.87 156.83 0.22 Allowed Pre-proline 0 C--N 1.326 -0.443 0 O-C-N 124.479 1.112 . . . . 0.0 109.311 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 78' ' ' PRO . . . . . 0.707 ' C ' HD23 ' A' ' 79' ' ' LEU . 18.3 Cg_endo -75.02 172.66 15.93 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.501 1.79 . . . . 0.0 110.979 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 79' ' ' LEU . . . . . 0.766 ' N ' HD23 ' A' ' 79' ' ' LEU . 0.2 OUTLIER -105.15 150.13 38.46 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.104 . . . . 0.0 109.335 -179.983 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 166.59 28.88 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.504 1.792 . . . . 0.0 110.999 -179.96 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.99 -32.73 73.33 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.125 . . . . 0.0 109.295 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 2.2 m -81.43 139.86 35.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 110.026 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 34.7 m -82.51 -14.58 54.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.55 1.156 . . . . 0.0 110.428 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 33.2 t -69.62 -39.28 77.28 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.457 1.098 . . . . 0.0 110.003 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 62.3 mm-40 -78.74 -28.38 44.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 110.319 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 43.9 mt-30 -53.36 -60.44 3.3 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.544 1.152 . . . . 0.0 110.291 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 87' ' ' ARG . . . . . 0.408 ' CG ' ' N ' ' A' ' 88' ' ' GLN . 10.9 ptm180 -61.1 -47.23 87.27 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.432 1.083 . . . . 0.0 110.285 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 88' ' ' GLN . . . . . 0.408 ' N ' ' CG ' ' A' ' 87' ' ' ARG . 60.8 mm-40 -55.41 -25.09 33.83 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.498 1.124 . . . . 0.0 110.318 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 3.2 mt-30 -75.72 -61.39 1.94 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.496 1.122 . . . . 0.0 110.287 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 9.1 ptm180 -59.83 -35.9 75.69 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 110.281 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 35.6 mt -56.27 -53.48 56.73 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 109.29 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . 0.564 ' O ' HD12 ' A' ' 96' ' ' LEU . 12.5 mm100 -54.61 -57.3 11.99 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.493 1.121 . . . . 0.0 110.287 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 93' ' ' LYS . . . . . 0.461 ' HG3' HD13 ' A' ' 74' ' ' LEU . 0.2 OUTLIER -52.58 -57.99 8.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.429 1.081 . . . . 0.0 109.276 179.983 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 5.4 mm-40 -41.42 -52.62 3.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 0.0 110.273 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.13 -44.13 97.81 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.527 1.142 . . . . 0.0 110.262 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 96' ' ' LEU . . . . . 0.564 HD12 ' O ' ' A' ' 92' ' ' GLN . 1.3 mt -61.08 -34.88 75.61 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.524 1.14 . . . . 0.0 109.318 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 8.3 mtp -69.21 -37.74 78.22 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.489 1.118 . . . . 0.0 111.015 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -76.71 -51.49 11.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.533 1.145 . . . . 0.0 109.289 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -55.51 -39.11 70.07 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.147 . . . . 0.0 109.303 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 26.9 t80 -63.65 -36.19 83.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.091 . . . . 0.0 111.032 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . 0.428 ' O ' ' N ' ' A' ' 104' ' ' LEU . 0.1 OUTLIER -62.11 -56.27 20.52 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.144 . . . . 0.0 109.981 179.982 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -48.83 -40.25 28.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.354 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -73.44 -28.69 62.11 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 109.277 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . 0.428 ' N ' ' O ' ' A' ' 101' ' ' SER . 11.1 tp -71.72 -64.16 0.98 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 0.0 109.298 179.96 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 33.8 t-20 -43.23 -43.27 4.68 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.539 1.149 . . . . 0.0 109.341 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 106' ' ' ASN . . . . . 0.652 ' HB3' HG21 ' A' ' 30' ' ' THR . 1.3 m-80 -51.2 -52.05 48.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 109.305 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 107' ' ' PHE . . . . . 0.466 ' O ' ' N ' ' A' ' 111' ' ' GLN . 7.2 t80 -57.39 -48.79 78.14 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.144 . . . . 0.0 110.998 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 10.9 mt-30 -54.74 -57.68 10.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.453 1.095 . . . . 0.0 110.351 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -54.41 -23.27 15.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.127 . . . . 0.0 109.311 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 110' ' ' VAL . . . . . 0.808 HG21 HG23 ' A' ' 30' ' ' THR . 36.6 t -87.59 -34.28 7.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 0.0 109.342 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 111' ' ' GLN . . . . . 0.466 ' N ' ' O ' ' A' ' 107' ' ' PHE . 0.0 OUTLIER -71.14 -33.12 69.77 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.529 1.143 . . . . 0.0 110.342 179.963 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 112' ' ' ARG . . . . . 0.403 ' HG3' ' N ' ' A' ' 113' ' ' ARG . 0.0 OUTLIER -80.07 -28.5 39.16 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.131 . . . . 0.0 110.298 179.967 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 113' ' ' ARG . . . . . 0.403 ' N ' ' HG3' ' A' ' 112' ' ' ARG . 0.0 OUTLIER -80.93 -21.52 40.4 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.129 . . . . 0.0 110.308 179.996 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 114' ' ' VAL . . . . . 0.763 HG23 ' O ' ' A' ' 110' ' ' VAL . 39.8 t -81.42 -44.03 20.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.317 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 6.8 m -61.13 -45.65 93.81 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.125 . . . . 0.0 109.973 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -57.3 -38.21 73.65 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 110.24 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 9.0 mmpt? -62.28 -49.55 75.24 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.503 1.127 . . . . 0.0 109.269 -179.953 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 118' ' ' GLU . . . . . 0.473 ' O ' HD12 ' A' ' 122' ' ' ILE . 3.5 mm-40 -68.8 -15.87 63.63 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 110.291 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 5.2 mttm -83.11 -36.15 25.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.557 1.161 . . . . 0.0 109.331 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -72.21 -32.59 66.89 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.541 1.151 . . . . 0.0 110.277 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 1.1 t -58.32 -65.77 0.59 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 110.039 179.954 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 122' ' ' ILE . . . . . 0.51 ' O ' ' HB3' ' A' ' 123' ' ' ALA . 2.7 mp -67.34 -67.96 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.298 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 123' ' ' ALA . . . . . 0.51 ' HB3' ' O ' ' A' ' 122' ' ' ILE . . . 72.23 -176.88 0.19 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.126 . . . . 0.0 109.316 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 18.9 ttt180 -172.89 153.95 2.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.135 . . . . 0.0 110.293 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 78.6 p -40.62 113.16 0.35 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 110.011 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . 159.0 -145.77 12.02 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.527 1.142 . . . . 0.0 111.003 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 176.52 9.82 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.514 1.797 . . . . 0.0 110.985 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 3.5 m -149.09 169.57 20.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.115 . . . . 0.0 109.994 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 4.7 t -173.1 110.31 0.19 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 110.062 179.942 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.978 0 O-C-N 124.522 1.139 . . . . 0.0 110.97 -179.948 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.017 0 N-CA-C 110.995 -0.842 . . . . 0.0 110.995 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.8 m 62.28 137.06 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.498 0.764 . . . . 0.0 109.987 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 6.4 t -173.71 134.73 0.49 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.119 . . . . 0.0 110.005 179.95 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 175.24 99.82 0.13 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.473 1.108 . . . . 0.0 111.041 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 50.5 p -167.72 160.47 12.68 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.52 0.776 . . . . 0.0 109.981 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -95.92 157.69 15.78 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.504 1.128 . . . . 0.0 109.979 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 57.4 -133.86 52.53 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.473 1.108 . . . . 0.0 110.953 179.938 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 3.0 mt-30 61.27 143.27 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 0.749 . . . . 0.0 110.328 -179.972 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.407 ' O ' ' N ' ' A' ' 11' ' ' ASP . 2.8 mm? -47.13 154.07 0.4 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.124 . . . . 0.0 109.297 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 13.0 mmt-85 -66.64 75.53 0.11 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.421 1.076 . . . . 0.0 110.294 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . 0.409 ' O ' ' N ' ' A' ' 14' ' ' SER . 17.6 t70 -72.53 146.21 46.93 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.502 1.127 . . . . 0.0 109.325 179.95 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' PHE . . . . . 0.867 ' CE1' HD11 ' A' ' 16' ' ' ILE . 16.3 t80 -39.05 -58.39 1.14 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.436 1.085 . . . . 0.0 111.002 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 1.4 m -54.25 -40.95 68.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 110.022 179.95 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . 0.409 ' N ' ' O ' ' A' ' 11' ' ' ASP . 66.6 m -63.21 -30.35 71.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.116 . . . . 0.0 109.968 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . 0.585 HD12 HD11 ' A' ' 77' ' ' LEU . 31.9 mt -84.49 -36.55 11.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.573 1.171 . . . . 0.0 109.304 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' ILE . . . . . 0.867 HD11 ' CE1' ' A' ' 12' ' ' PHE . 2.7 mm -54.56 -67.68 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 0.0 109.276 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -39.24 -58.38 1.19 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.498 1.124 . . . . 0.0 110.289 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 95.3 m -53.3 -41.36 65.55 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.099 . . . . 0.0 110.394 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . 0.404 ' N ' ' O ' ' A' ' 16' ' ' ILE . 44.1 m -64.62 -54.99 23.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.548 1.155 . . . . 0.0 108.319 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 29.0 p -54.89 -51.08 67.12 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.116 . . . . 0.0 110.015 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -54.46 -52.63 43.54 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.515 1.134 . . . . 0.0 110.999 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 87.2 m-20 -49.19 -51.7 31.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 0.767 . . . . 0.0 109.275 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . 0.576 ' HA ' HD12 ' A' ' 26' ' ' ILE . 31.0 mt -47.12 -54.5 2.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 109.269 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 8.7 mt-30 -49.3 -60.37 2.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 110.265 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -45.24 -49.67 12.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 110.337 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.688 ' HA ' HG23 ' A' ' 60' ' ' THR . 66.0 mt -50.23 -58.53 1.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.562 1.163 . . . . 0.0 109.295 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -61.73 -31.94 72.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 109.97 -179.936 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' GLN . . . . . . . . . . . . . 2.8 mt-30 -64.79 -65.03 0.73 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.117 . . . . 0.0 110.346 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.591 ' HB3' ' OG1' ' A' ' 60' ' ' THR . . . -50.19 -37.29 34.36 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.491 1.12 . . . . 0.0 109.321 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' THR . . . . . 0.784 HG21 ' HB3' ' A' ' 106' ' ' ASN . 1.4 m -64.65 -27.59 69.03 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 110.418 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -75.17 -42.73 55.27 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.535 1.147 . . . . 0.0 109.32 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' GLN . . . . . 0.605 ' HB3' HD13 ' A' ' 56' ' ' LEU . 0.7 OUTLIER -60.45 -50.41 73.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.099 . . . . 0.0 110.303 179.983 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.595 HG22 ' CE ' ' A' ' 37' ' ' MET . 6.1 mt -48.31 -39.11 9.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.45 1.094 . . . . 0.0 109.287 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . 0.802 ' HE2' HG22 ' A' ' 110' ' ' VAL . 14.9 mttm -74.13 -29.65 61.91 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.547 1.154 . . . . 0.0 109.312 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . 0.448 ' N ' ' O ' ' A' ' 32' ' ' GLN . 1.0 OUTLIER -76.57 -43.65 38.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.122 . . . . 0.0 109.265 179.996 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.653 ' O ' HD12 ' A' ' 40' ' ' LEU . 8.8 mt -75.46 -13.99 60.41 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . 0.595 ' CE ' HG22 ' A' ' 33' ' ' ILE . 4.2 ttm -63.94 -60.78 2.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 110.984 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 83.3 p -39.33 -46.25 1.56 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 0.0 109.981 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 4.8 mt-30 -43.36 -65.17 0.52 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 110.328 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 0.876 HD11 HD11 ' A' ' 53' ' ' LEU . 4.9 mp -44.22 -56.42 4.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.45 1.094 . . . . 0.0 109.348 179.944 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -48.11 -74.7 0.23 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.495 1.122 . . . . 0.0 110.976 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 74.0 p -53.67 170.9 0.1 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 0.757 . . . . 0.0 110.396 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 11.0 mtmt -76.07 62.12 1.63 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.146 . . . . 0.0 109.302 -179.961 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 1.2 mm-40 -158.97 85.24 0.81 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 110.292 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -121.82 153.95 37.66 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.474 1.108 . . . . 0.0 109.272 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . 0.412 ' HB2' HD11 ' A' ' 49' ' ' LEU . 0.6 OUTLIER -157.98 166.71 31.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.542 1.151 . . . . 0.0 109.985 179.987 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -80.21 -30.12 38.63 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 109.975 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.96 -18.79 65.58 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.484 1.115 . . . . 0.0 109.276 -179.96 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.737 HD23 ' N ' ' A' ' 49' ' ' LEU . 0.1 OUTLIER -88.02 -65.23 1.04 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.503 1.127 . . . . 0.0 109.364 179.96 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 50' ' ' GLN . . . . . 0.781 ' HA ' HD12 ' A' ' 53' ' ' LEU . 30.4 mt-30 -45.82 -34.53 3.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 110.295 179.953 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 51' ' ' GLU . . . . . 0.416 ' HG3' ' N ' ' A' ' 52' ' ' ASN . 0.4 OUTLIER -69.96 -35.91 74.83 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.525 1.14 . . . . 0.0 110.324 179.989 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 52' ' ' ASN . . . . . 0.466 ' O ' ' N ' ' A' ' 56' ' ' LEU . 1.6 m-20 -71.99 -45.97 59.01 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.56 1.162 . . . . 0.0 109.285 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 53' ' ' LEU . . . . . 0.876 HD11 HD11 ' A' ' 40' ' ' LEU . 37.2 mt -43.54 -48.85 7.51 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 109.279 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 6.0 mt-30 -70.81 -33.57 70.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.448 1.092 . . . . 0.0 110.323 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -74.55 -14.88 60.85 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 110.285 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.605 HD13 ' HB3' ' A' ' 32' ' ' GLN . 11.0 mt -94.78 -34.25 12.57 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 109.289 -179.952 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 64.6 mt-30 -74.99 -49.3 20.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 110.314 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 8.5 t60 -57.98 -58.59 7.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 109.596 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -41.53 -49.25 4.03 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.983 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 60' ' ' THR . . . . . 0.688 HG23 ' HA ' ' A' ' 26' ' ' ILE . 47.5 m -67.32 -51.53 51.45 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.121 . . . . 0.0 110.394 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 16.8 t-20 -41.35 -53.41 3.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.302 -179.972 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 62' ' ' GLN . . . . . 0.421 ' O ' ' C ' ' A' ' 63' ' ' LEU . 1.8 mm-40 -60.93 -58.71 7.31 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.484 1.115 . . . . 0.0 110.32 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 63' ' ' LEU . . . . . 0.421 ' C ' ' O ' ' A' ' 62' ' ' GLN . 11.6 mt -38.5 -58.61 1.01 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 109.253 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -47.96 -54.93 11.25 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.52 1.138 . . . . 0.0 109.281 -179.948 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -46.35 -50.83 15.88 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.565 1.165 . . . . 0.0 109.331 179.976 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 35.7 mt-10 -59.7 -45.4 92.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.459 1.1 . . . . 0.0 110.324 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 1.3 m -50.17 -56.33 11.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 110.398 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 1.5 t-20 -55.11 -38.16 67.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.527 1.142 . . . . 0.0 109.294 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 29.4 mt-10 -66.5 -39.25 88.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 110.298 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 62.1 mt -75.26 -39.81 59.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 109.31 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 70.4 mt -61.6 -17.97 57.42 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.512 1.132 . . . . 0.0 109.311 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -92.55 -36.31 13.11 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.145 . . . . 0.0 109.246 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 73' ' ' GLU . . . . . 0.55 ' HG3' HD13 ' A' ' 15' ' ' ILE . 5.9 pt-20 -76.12 -23.5 54.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.109 . . . . 0.0 110.302 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 74' ' ' LEU . . . . . 0.618 HD22 ' CE2' ' A' ' 12' ' ' PHE . 1.7 mt -66.67 -64.19 0.91 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 109.262 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -59.02 -22.06 54.34 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.512 1.132 . . . . 0.0 110.95 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -62.91 -42.56 99.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.462 0.742 . . . . 0.0 109.959 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . 0.585 HD11 HD12 ' A' ' 15' ' ' ILE . 59.7 mt -43.14 156.89 0.25 Allowed Pre-proline 0 C--N 1.324 -0.517 0 O-C-N 124.516 1.135 . . . . 0.0 109.293 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 -164.78 0.25 Allowed 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.487 1.783 . . . . 0.0 110.95 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 79' ' ' LEU . . . . . 0.426 ' HA ' ' HD3' ' A' ' 80' ' ' PRO . 1.4 mt -119.28 141.78 31.19 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.458 1.099 . . . . 0.0 109.271 -179.96 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 80' ' ' PRO . . . . . 0.426 ' HD3' ' HA ' ' A' ' 79' ' ' LEU . 18.2 Cg_endo -75.02 152.11 40.26 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.507 1.793 . . . . 0.0 110.996 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 81' ' ' LEU . . . . . 0.681 ' H ' HD22 ' A' ' 81' ' ' LEU . 2.3 mm? -48.06 -37.08 14.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 109.286 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -86.09 149.61 25.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 110.045 179.944 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 22.9 m -87.39 -33.37 19.14 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.126 . . . . 0.0 110.407 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -49.93 -33.58 17.93 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.154 . . . . 0.0 110.033 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 42.2 mm-40 -83.66 -25.7 30.51 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.488 1.118 . . . . 0.0 110.277 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 86' ' ' GLN . . . . . 0.425 ' HG2' ' CD2' ' A' ' 79' ' ' LEU . 64.4 mt-30 -63.84 -35.19 79.83 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.518 1.136 . . . . 0.0 110.342 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -76.71 -58.09 3.48 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.536 1.147 . . . . 0.0 110.279 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 6.4 mt-30 -47.67 -31.43 4.63 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.516 1.135 . . . . 0.0 110.268 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 13.9 mt-30 -65.72 -67.99 0.4 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.49 1.119 . . . . 0.0 110.268 -179.953 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 10.3 ptm180 -58.2 -39.64 79.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 110.304 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . 0.4 HD23 ' HA ' ' A' ' 91' ' ' LEU . 20.2 mt -52.26 -51.89 55.81 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 109.331 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . 0.443 ' C ' HD12 ' A' ' 96' ' ' LEU . 14.1 mm100 -56.46 -62.98 1.35 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.5 1.125 . . . . 0.0 110.295 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 3.0 ttpt -45.68 -53.45 9.32 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 109.3 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 22.5 mm-40 -45.1 -52.23 9.36 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.507 1.129 . . . . 0.0 110.32 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 1.2 mmt180 -63.55 -41.93 98.39 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.478 1.111 . . . . 0.0 110.274 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 96' ' ' LEU . . . . . 0.443 HD12 ' C ' ' A' ' 92' ' ' GLN . 1.3 mt -60.18 -43.63 95.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.129 . . . . 0.0 109.262 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 2.2 mtp -60.12 -37.22 79.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.134 . . . . 0.0 111.006 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -78.29 -46.69 19.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.441 1.088 . . . . 0.0 109.306 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 -60.31 -49.05 79.13 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 109.324 179.956 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 100' ' ' PHE . . . . . 0.525 ' HB2' HD11 ' A' ' 23' ' ' ILE . 24.0 t80 -53.62 -30.2 41.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.54 1.15 . . . . 0.0 111.007 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . 0.423 ' O ' ' N ' ' A' ' 104' ' ' LEU . 0.3 OUTLIER -70.12 -56.09 7.76 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.441 1.088 . . . . 0.0 110.041 179.986 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -45.65 -40.58 9.27 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.534 1.146 . . . . 0.0 109.31 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -72.87 -37.56 67.3 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.127 . . . . 0.0 109.283 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . 0.423 ' N ' ' O ' ' A' ' 101' ' ' SER . 10.8 tp -63.23 -60.01 3.97 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.47 1.106 . . . . 0.0 109.343 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 58.6 t-20 -41.98 -45.04 3.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 109.293 179.964 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 106' ' ' ASN . . . . . 0.784 ' HB3' HG21 ' A' ' 30' ' ' THR . 0.9 OUTLIER -50.78 -62.95 1.3 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 109.3 -179.983 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 107' ' ' PHE . . . . . 0.416 ' O ' ' N ' ' A' ' 111' ' ' GLN . 6.4 t80 -47.11 -48.29 22.99 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.111 . . . . 0.0 111.007 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 15.6 mt-30 -55.34 -58.97 5.52 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.475 1.109 . . . . 0.0 110.296 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -54.22 -20.57 7.17 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.135 . . . . 0.0 109.309 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 110' ' ' VAL . . . . . 0.835 ' O ' HG23 ' A' ' 114' ' ' VAL . 38.5 t -89.75 -31.78 5.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.501 1.126 . . . . 0.0 109.259 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 111' ' ' GLN . . . . . 0.416 ' N ' ' O ' ' A' ' 107' ' ' PHE . 2.4 pt20 -69.11 -35.74 76.77 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 110.307 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -76.25 -32.02 58.63 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.535 1.147 . . . . 0.0 110.292 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -76.25 -24.21 54.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 110.286 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 114' ' ' VAL . . . . . 0.835 HG23 ' O ' ' A' ' 110' ' ' VAL . 39.3 t -74.1 -67.67 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.468 1.105 . . . . 0.0 109.312 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -41.03 -47.65 3.11 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.522 1.139 . . . . 0.0 110.038 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 5.0 mt-10 -54.78 -43.78 73.11 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 0.0 110.312 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 117' ' ' LYS . . . . . 0.435 ' N ' ' O ' ' A' ' 114' ' ' VAL . 7.5 mmmt -58.87 -51.45 69.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.458 1.098 . . . . 0.0 109.26 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 118' ' ' GLU . . . . . 0.793 ' O ' HD12 ' A' ' 122' ' ' ILE . 4.7 mm-40 -66.31 -16.41 64.02 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.527 1.142 . . . . 0.0 110.293 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -82.07 -49.3 10.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 109.324 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 120' ' ' GLU . . . . . 0.646 ' O ' ' HB3' ' A' ' 123' ' ' ALA . 4.6 mt-10 -63.07 -29.29 70.69 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.502 1.126 . . . . 0.0 110.276 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 18.2 m -61.52 -46.78 88.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 0.0 109.999 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 122' ' ' ILE . . . . . 0.793 HD12 ' O ' ' A' ' 118' ' ' GLU . 2.4 mt -56.88 -25.06 21.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.474 1.108 . . . . 0.0 109.289 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 123' ' ' ALA . . . . . 0.646 ' HB3' ' O ' ' A' ' 120' ' ' GLU . . . -63.96 -45.97 86.77 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.522 1.139 . . . . 0.0 109.291 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . 0.445 ' O ' ' CB ' ' A' ' 125' ' ' SER . 0.0 OUTLIER -160.29 -63.56 0.07 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 110.313 -179.993 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 125' ' ' SER . . . . . 0.445 ' CB ' ' O ' ' A' ' 124' ' ' ARG . 0.5 OUTLIER 81.54 71.77 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.539 1.15 . . . . 0.0 109.998 -179.988 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . 39.54 -149.44 0.11 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.497 1.123 . . . . 0.0 111.0 179.953 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 94.87 0.96 Allowed 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.507 1.793 . . . . 0.0 111.0 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -163.89 -64.74 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.494 1.121 . . . . 0.0 110.025 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 70.65 88.64 0.11 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.105 . . . . 0.0 110.024 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.984 0 O-C-N 124.512 1.133 . . . . 0.0 111.021 -179.999 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.981 0 N-CA-C 111.011 -0.836 . . . . 0.0 111.011 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 22.7 p -115.53 127.69 55.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.446 0.733 . . . . 0.0 110.006 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 28.3 t -86.82 144.26 27.11 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.538 1.149 . . . . 0.0 110.032 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 92.49 126.68 4.03 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.501 1.126 . . . . 0.0 111.033 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -165.11 -53.05 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 0.77 . . . . 0.0 109.97 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 93.4 p 42.05 82.1 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.523 1.139 . . . . 0.0 110.025 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 93.0 117.09 2.52 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.503 1.127 . . . . 0.0 110.974 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 1.4 mm-40 175.58 162.85 0.3 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.472 0.748 . . . . 0.0 110.286 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.419 ' O ' ' N ' ' A' ' 11' ' ' ASP . 2.9 mm? -49.09 153.45 0.92 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.459 1.099 . . . . 0.0 109.318 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 42.0 mtt180 -69.22 63.7 0.14 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.446 1.091 . . . . 0.0 110.323 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . 0.419 ' N ' ' O ' ' A' ' 9' ' ' LEU . 27.4 t0 -96.98 160.77 14.16 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.106 . . . . 0.0 109.316 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' PHE . . . . . 0.622 ' CE1' HD11 ' A' ' 16' ' ' ILE . 25.0 t80 -39.5 -54.03 2.0 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.525 1.141 . . . . 0.0 110.972 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . 0.409 ' O ' ' C ' ' A' ' 14' ' ' SER . 0.4 OUTLIER -57.07 -69.86 0.14 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.538 1.149 . . . . 0.0 110.02 -179.983 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . 0.409 ' C ' ' O ' ' A' ' 13' ' ' SER . 2.0 m -38.82 -46.94 1.34 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.476 1.11 . . . . 0.0 109.977 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . 0.427 ' O ' ' C ' ' A' ' 16' ' ' ILE . 18.9 mt -64.3 -66.3 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.522 1.138 . . . . 0.0 109.267 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' ILE . . . . . 0.871 HD13 HD11 ' A' ' 96' ' ' LEU . 0.7 OUTLIER -38.08 -65.35 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.133 . . . . 0.0 109.29 -179.975 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 38.2 mt-30 -42.51 -47.17 5.06 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 110.306 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 90.5 m -62.08 -41.16 97.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.134 . . . . 0.0 110.409 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 22.1 m -63.22 -50.82 68.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.482 1.114 . . . . 0.0 108.32 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 5.0 t -51.04 -54.64 22.9 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 109.952 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -54.2 -60.51 8.37 Favored Glycine 0 CA--C 1.531 1.064 0 O-C-N 124.499 1.124 . . . . 0.0 110.974 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 80.4 m-20 -43.45 -55.97 3.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 0.764 . . . . 0.0 109.266 -179.958 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . 0.67 ' HA ' HD12 ' A' ' 26' ' ' ILE . 66.4 mt -41.43 -63.08 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.523 1.14 . . . . 0.0 109.291 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 61.3 mt-30 -39.26 -62.61 0.63 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.478 1.111 . . . . 0.0 110.279 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' ARG . . . . . 0.421 ' O ' ' N ' ' A' ' 28' ' ' GLN . 0.0 OUTLIER -46.67 -55.78 7.18 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.145 . . . . 0.0 110.327 179.982 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.811 ' HA ' HG23 ' A' ' 60' ' ' THR . 19.3 mt -43.79 -50.55 1.59 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.464 1.103 . . . . 0.0 109.302 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 1.5 t -68.4 -32.46 72.52 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.475 1.11 . . . . 0.0 110.009 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' GLN . . . . . 0.421 ' N ' ' O ' ' A' ' 25' ' ' ARG . 13.1 mt-30 -65.53 -65.78 0.63 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 0.0 110.263 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.705 ' HB3' ' OG1' ' A' ' 60' ' ' THR . . . -48.15 -40.78 24.87 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.11 . . . . 0.0 109.26 -179.949 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' THR . . . . . 0.858 HG21 ' HB3' ' A' ' 106' ' ' ASN . 1.7 m -61.27 -28.32 69.1 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 110.383 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.414 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -79.4 -39.03 33.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.427 1.08 . . . . 0.0 109.297 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -59.27 -38.13 79.37 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.5 1.125 . . . . 0.0 110.287 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.691 HD12 ' O ' ' A' ' 29' ' ' ALA . 1.8 mt -65.31 -46.49 90.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.499 1.124 . . . . 0.0 109.34 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . 0.8 ' HE2' HG22 ' A' ' 110' ' ' VAL . 21.4 mttm -66.26 -34.39 77.89 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.528 1.142 . . . . 0.0 109.331 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 14.2 m-20 -73.82 -46.4 45.37 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.435 1.084 . . . . 0.0 109.333 179.954 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.567 HD23 ' NE2' ' A' ' 39' ' ' GLN . 41.4 mt -72.88 -13.66 61.32 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.515 1.134 . . . . 0.0 109.317 179.929 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . 0.51 ' CE ' HG22 ' A' ' 33' ' ' ILE . 2.8 ttm -61.7 -70.05 0.21 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 111.003 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 38' ' ' SER . . . . . 0.431 ' O ' ' N ' ' A' ' 41' ' ' GLY . 0.3 OUTLIER -44.68 -45.5 9.79 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.523 1.14 . . . . 0.0 109.974 -179.968 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.567 ' NE2' HD23 ' A' ' 36' ' ' LEU . 14.8 mt-30 -43.12 -53.44 4.96 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 110.319 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 0.974 HD11 HD11 ' A' ' 53' ' ' LEU . 2.3 mt -52.21 -37.09 53.93 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.102 . . . . 0.0 109.242 -179.953 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . 0.431 ' N ' ' O ' ' A' ' 38' ' ' SER . . . -83.68 50.23 4.37 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.512 1.132 . . . . 0.0 111.0 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 1.2 m -164.9 131.37 2.89 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.453 0.737 . . . . 0.0 110.458 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 6.2 mptt 73.59 -179.58 0.2 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.54 1.15 . . . . 0.0 109.3 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 1.9 mm-40 -47.46 -78.29 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 1.13 . . . . 0.0 110.278 -179.939 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 23.1 p30 -169.22 -173.83 1.84 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.133 . . . . 0.0 109.323 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -168.58 121.34 0.83 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.436 1.085 . . . . 0.0 109.978 -179.948 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -80.62 -47.97 13.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 0.0 109.973 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -44.13 -54.22 5.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.135 . . . . 0.0 109.292 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.496 HD21 ' CB ' ' A' ' 39' ' ' GLN . 0.0 OUTLIER -46.25 -69.88 0.12 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 109.295 -179.97 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 50' ' ' GLN . . . . . 0.858 ' HA ' HD12 ' A' ' 53' ' ' LEU . 0.4 OUTLIER -37.26 -49.52 0.94 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 110.287 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -52.26 -49.82 63.31 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 110.298 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 52' ' ' ASN . . . . . 0.43 ' N ' ' O ' ' A' ' 49' ' ' LEU . 1.9 t-20 -55.06 -51.55 65.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 53' ' ' LEU . . . . . 0.974 HD11 HD11 ' A' ' 40' ' ' LEU . 33.2 mt -41.9 -63.63 0.7 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.475 1.109 . . . . 0.0 109.315 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 54' ' ' GLN . . . . . 0.428 ' O ' ' N ' ' A' ' 57' ' ' GLN . 0.3 OUTLIER -49.39 -68.19 0.2 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 110.285 179.985 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -38.37 -43.48 0.82 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.132 . . . . 0.0 110.286 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 4.4 mt -63.69 -51.45 65.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 0.0 109.288 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 57' ' ' GLN . . . . . 0.474 HE22 HG11 ' A' ' 114' ' ' VAL . 75.3 mt-30 -52.67 -60.07 3.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 110.265 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 84.0 t60 -46.83 -56.21 6.66 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.522 1.139 . . . . 0.0 109.625 -179.958 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 3.5 m -40.13 -60.56 1.03 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.981 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 60' ' ' THR . . . . . 0.811 HG23 ' HA ' ' A' ' 26' ' ' ILE . 40.3 m -60.74 -40.21 91.55 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.478 1.112 . . . . 0.0 110.409 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 19.1 t-20 -47.41 -60.45 2.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.492 1.12 . . . . 0.0 109.273 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 62' ' ' GLN . . . . . 0.411 ' O ' ' C ' ' A' ' 63' ' ' LEU . 3.8 mm-40 -53.8 -60.05 3.82 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 1.115 . . . . 0.0 110.317 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 63' ' ' LEU . . . . . 0.411 ' C ' ' O ' ' A' ' 62' ' ' GLN . 10.5 mt -38.81 -53.26 1.7 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.477 1.11 . . . . 0.0 109.315 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -49.3 -56.96 7.74 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 109.274 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 7.6 mtmt -44.83 -43.05 8.43 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.53 1.144 . . . . 0.0 109.344 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -72.13 -49.8 33.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 110.306 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 2.0 m -47.86 -55.2 10.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.467 1.105 . . . . 0.0 110.429 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 13.5 t-20 -59.34 -50.17 75.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.131 . . . . 0.0 109.284 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 3.8 mm-40 -54.96 -41.85 71.63 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.526 1.141 . . . . 0.0 110.301 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.515 ' CD2' ' OE2' ' A' ' 73' ' ' GLU . 74.5 mt -67.08 -52.47 41.63 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.548 1.155 . . . . 0.0 109.329 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 46.9 mt -50.34 -22.5 1.85 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 109.336 179.959 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 59.9 mttt -80.63 -49.13 11.66 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.449 1.093 . . . . 0.0 109.281 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 73' ' ' GLU . . . . . 0.515 ' OE2' ' CD2' ' A' ' 70' ' ' LEU . 3.3 pt-20 -63.27 -29.11 70.5 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.53 1.144 . . . . 0.0 110.308 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 74' ' ' LEU . . . . . 0.706 HD11 HG12 ' A' ' 16' ' ' ILE . 0.4 OUTLIER -55.15 -70.18 0.11 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.52 1.137 . . . . 0.0 109.304 -179.976 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -53.43 -30.07 40.34 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.473 1.108 . . . . 0.0 110.99 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 9.2 m -57.7 -38.42 75.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.507 0.769 . . . . 0.0 109.988 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 60.0 mt -49.09 156.31 0.98 Allowed Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 109.276 -179.953 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 -166.73 0.36 Allowed 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.45 1.763 . . . . 0.0 110.983 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.5 mt -130.6 149.65 74.11 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.136 . . . . 0.0 109.26 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 165.88 30.33 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.537 1.809 . . . . 0.0 111.013 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -68.36 -32.41 72.48 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.451 1.094 . . . . 0.0 109.309 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -82.35 136.98 34.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 110.019 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 85.3 m -75.84 -37.9 58.57 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.472 1.107 . . . . 0.0 110.41 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 84' ' ' SER . . . . . 0.444 ' O ' ' CG ' ' A' ' 88' ' ' GLN . 0.4 OUTLIER -49.34 -32.36 11.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.45 1.094 . . . . 0.0 110.003 179.956 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 10.4 mm-40 -87.94 -31.27 19.5 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.099 . . . . 0.0 110.305 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 51.3 mt-30 -52.83 -69.75 0.11 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.476 1.11 . . . . 0.0 110.268 -179.972 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 87' ' ' ARG . . . . . 0.493 ' CZ ' ' HB3' ' A' ' 87' ' ' ARG . 4.6 ptp180 -51.34 -46.75 62.77 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.498 1.124 . . . . 0.0 110.284 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 88' ' ' GLN . . . . . 0.444 ' CG ' ' O ' ' A' ' 84' ' ' SER . 61.9 mm-40 -51.97 -32.27 32.81 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.453 1.095 . . . . 0.0 110.314 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 89' ' ' GLN . . . . . 0.532 ' HG2' ' CE2' ' A' ' 12' ' ' PHE . 0.0 OUTLIER -70.92 -67.08 0.53 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 0.0 110.302 -179.997 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -52.99 -36.28 60.16 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.148 . . . . 0.0 110.297 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 62.9 mt -60.04 -46.04 90.82 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 109.238 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -60.04 -45.19 93.63 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 110.311 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 93' ' ' LYS . . . . . 0.444 ' HG3' HD13 ' A' ' 74' ' ' LEU . 6.6 ttpt -62.86 -51.05 68.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.456 1.097 . . . . 0.0 109.265 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 11.4 mm-40 -41.84 -57.05 2.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 0.0 110.328 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 95' ' ' ARG . . . . . 0.401 ' O ' ' OD1' ' A' ' 99' ' ' ASP . 0.6 OUTLIER -58.08 -48.61 79.61 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.521 1.138 . . . . 0.0 110.321 179.93 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 96' ' ' LEU . . . . . 0.871 HD11 HD13 ' A' ' 16' ' ' ILE . 49.4 mt -48.25 -47.34 36.03 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.107 . . . . 0.0 109.312 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 97' ' ' MET . . . . . 0.435 ' HE2' ' HA ' ' A' ' 97' ' ' MET . 0.1 OUTLIER -56.85 -50.33 72.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 110.976 -179.966 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -64.49 -60.56 3.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.276 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 99' ' ' ASP . . . . . 0.401 ' OD1' ' O ' ' A' ' 95' ' ' ARG . 0.9 OUTLIER -40.17 -56.4 1.92 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 109.301 -179.983 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 100' ' ' PHE . . . . . 0.4 ' O ' ' HB3' ' A' ' 103' ' ' ALA . 10.4 t80 -51.17 -55.11 19.57 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.114 . . . . 0.0 111.043 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . 0.54 ' O ' ' N ' ' A' ' 105' ' ' ASN . 0.0 OUTLIER -44.93 -70.02 0.12 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.54 1.15 . . . . 0.0 110.026 179.977 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 102' ' ' ALA . . . . . 0.474 ' C ' ' O ' ' A' ' 101' ' ' SER . . . -34.97 -40.81 0.12 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 0.0 109.326 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . 0.4 ' HB3' ' O ' ' A' ' 100' ' ' PHE . . . -76.48 -52.76 9.19 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.56 1.162 . . . . 0.0 109.282 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . 0.655 HD13 ' N ' ' A' ' 105' ' ' ASN . 0.2 OUTLIER -56.5 -54.49 45.15 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.477 1.11 . . . . 0.0 109.281 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 105' ' ' ASN . . . . . 0.655 ' N ' HD13 ' A' ' 104' ' ' LEU . 4.0 t-20 -46.45 -44.21 17.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.527 1.142 . . . . 0.0 109.317 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 106' ' ' ASN . . . . . 0.858 ' HB3' HG21 ' A' ' 30' ' ' THR . 1.0 OUTLIER -52.65 -56.15 17.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.243 -179.981 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 107' ' ' PHE . . . . . . . . . . . . . 8.8 t80 -56.04 -35.65 67.14 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.533 1.146 . . . . 0.0 111.008 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 5.3 mm-40 -63.19 -58.08 8.39 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.493 1.121 . . . . 0.0 110.34 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -56.35 -22.2 29.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 0.0 109.281 -179.961 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 110' ' ' VAL . . . . . 0.8 HG22 ' HE2' ' A' ' 34' ' ' LYS . 53.2 t -87.27 -28.36 5.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.491 1.119 . . . . 0.0 109.324 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 1.7 pt20 -72.18 -34.7 68.63 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.147 . . . . 0.0 110.301 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 1.6 ppt_? -81.39 -30.22 33.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.59 1.181 . . . . 0.0 110.337 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -78.47 -19.21 53.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 110.298 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 114' ' ' VAL . . . . . 0.792 HG23 ' O ' ' A' ' 110' ' ' VAL . 17.6 t -81.2 -52.63 13.74 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.44 1.087 . . . . 0.0 109.306 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 4.0 m -47.84 -46.7 31.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 110.016 -179.968 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 116' ' ' GLU . . . . . 0.442 ' O ' ' N ' ' A' ' 119' ' ' LYS . 1.7 tm-20 -53.31 -55.2 26.67 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.488 1.118 . . . . 0.0 110.31 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -47.88 -40.24 21.05 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.539 1.149 . . . . 0.0 109.256 -179.945 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 4.1 mm-40 -75.56 -26.19 57.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 0.0 110.331 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 119' ' ' LYS . . . . . 0.473 ' O ' ' HB2' ' A' ' 123' ' ' ALA . 13.0 mttm -74.54 -23.25 58.77 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.485 1.115 . . . . 0.0 109.31 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -82.95 -37.29 24.31 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 110.307 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 12.9 t -61.44 -58.02 9.85 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.559 1.162 . . . . 0.0 109.989 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 122' ' ' ILE . . . . . . . . . . . . . 2.5 mt -60.31 -29.94 45.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 109.284 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 123' ' ' ALA . . . . . 0.473 ' HB2' ' O ' ' A' ' 119' ' ' LYS . . . -61.59 -97.13 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.512 1.132 . . . . 0.0 109.311 179.941 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 2.4 mtt180 -129.65 -65.66 0.83 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.477 1.111 . . . . 0.0 110.318 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 19.5 p 57.42 108.59 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.113 . . . . 0.0 110.016 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . 68.68 -148.7 48.65 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.485 1.116 . . . . 0.0 111.012 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 178.51 7.17 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.499 1.789 . . . . 0.0 110.994 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 29.1 t -168.55 80.02 0.15 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 110.026 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -105.21 87.93 2.74 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 0.0 110.011 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.976 0 O-C-N 124.497 1.123 . . . . 0.0 111.021 179.998 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.999 0 N-CA-C 110.942 -0.863 . . . . 0.0 110.942 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -76.32 100.32 5.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.469 0.746 . . . . 0.0 109.994 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 178.56 152.7 0.33 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 0.0 110.032 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 167.12 170.79 32.44 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.505 1.128 . . . . 0.0 110.954 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -145.21 170.61 15.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.546 0.792 . . . . 0.0 109.998 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 70.1 m -139.86 140.7 36.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 109.983 -179.944 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 78.34 82.65 0.62 Allowed Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.504 1.127 . . . . 0.0 110.978 179.955 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 176.52 168.04 0.48 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 0.767 . . . . 0.0 110.268 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -51.22 172.44 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.528 1.142 . . . . 0.0 109.325 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.445 ' NH1' ' OE1' ' A' ' 73' ' ' GLU . 1.5 mtm180 -69.75 72.15 0.37 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 110.296 -179.958 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . 0.444 ' O ' ' N ' ' A' ' 14' ' ' SER . 13.2 t70 -80.87 150.9 28.89 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 109.325 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' PHE . . . . . 0.826 ' CE1' HD11 ' A' ' 16' ' ' ILE . 21.9 t80 -34.87 -60.32 0.45 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 110.973 -179.961 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -52.7 -45.65 66.98 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 110.006 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . 0.444 ' N ' ' O ' ' A' ' 11' ' ' ASP . 74.7 m -58.9 -28.59 66.33 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.456 1.098 . . . . 0.0 110.015 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . 0.778 HD12 HD11 ' A' ' 77' ' ' LEU . 19.8 mt -86.45 -33.44 7.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 109.326 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' ILE . . . . . 0.826 HD11 ' CE1' ' A' ' 12' ' ' PHE . 4.1 mm -57.68 -67.69 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.52 1.138 . . . . 0.0 109.299 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' GLN . . . . . 0.4 ' C ' ' O ' ' A' ' 16' ' ' ILE . 0.0 OUTLIER -38.97 -59.45 0.97 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.31 -179.972 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 87.1 m -50.4 -44.51 55.09 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.508 1.13 . . . . 0.0 110.413 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . 0.565 ' HB3' HD22 ' A' ' 96' ' ' LEU . 26.4 m -61.2 -50.99 70.88 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.142 . . . . 0.0 108.318 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 4.6 t -56.07 -62.87 1.42 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 110.059 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -46.45 -58.29 5.99 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.458 1.099 . . . . 0.0 111.022 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 87.6 m-20 -42.11 -59.03 1.9 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.548 0.793 . . . . 0.0 109.338 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . 0.687 ' HA ' HD12 ' A' ' 26' ' ' ILE . 60.3 mt -41.81 -60.42 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 0.0 109.332 179.936 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 2.2 mt-30 -41.56 -62.15 0.93 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 110.287 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' ARG . . . . . 0.423 ' O ' ' N ' ' A' ' 28' ' ' GLN . 0.0 OUTLIER -46.98 -56.47 6.35 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.455 1.097 . . . . 0.0 110.291 179.966 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.782 ' HA ' HG23 ' A' ' 60' ' ' THR . 25.7 mt -42.09 -53.38 0.75 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.489 1.118 . . . . 0.0 109.297 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -65.09 -35.49 81.29 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 110.037 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' GLN . . . . . 0.426 ' O ' ' N ' ' A' ' 31' ' ' ALA . 13.1 mt-30 -63.13 -66.36 0.55 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 110.26 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.641 ' HB3' ' OG1' ' A' ' 60' ' ' THR . . . -46.82 -42.01 16.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.332 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' THR . . . . . 0.766 HG21 ' HB3' ' A' ' 106' ' ' ASN . 2.2 m -58.18 -32.33 68.12 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 110.416 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.426 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -73.8 -40.05 63.68 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 109.333 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' GLN . . . . . 0.574 ' HB3' HD13 ' A' ' 56' ' ' LEU . 0.5 OUTLIER -56.85 -44.74 82.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.56 1.163 . . . . 0.0 110.274 -179.96 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.629 HG22 ' CE ' ' A' ' 37' ' ' MET . 2.7 mt -61.47 -43.09 96.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 109.329 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . 0.732 ' HE2' HG21 ' A' ' 110' ' ' VAL . 31.2 mtmt -65.99 -34.65 78.58 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 109.289 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 6.9 m-20 -74.11 -48.04 32.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.123 . . . . 0.0 109.305 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.713 ' O ' HD12 ' A' ' 40' ' ' LEU . 22.4 mt -70.74 -13.4 62.05 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.529 1.143 . . . . 0.0 109.328 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . 0.629 ' CE ' HG22 ' A' ' 33' ' ' ILE . 2.6 ttm -62.78 -68.56 0.33 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 110.991 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 38' ' ' SER . . . . . 0.412 ' C ' ' O ' ' A' ' 37' ' ' MET . 0.3 OUTLIER -38.6 -49.28 1.52 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.513 1.133 . . . . 0.0 110.015 -179.983 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.492 HE21 HD21 ' A' ' 49' ' ' LEU . 7.5 mt-30 -40.55 -66.06 0.35 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 110.303 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 1.042 HD11 HD11 ' A' ' 53' ' ' LEU . 1.4 mp -40.09 -38.46 0.74 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 109.276 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . 0.409 ' N ' ' O ' ' A' ' 38' ' ' SER . . . -91.06 49.47 3.03 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.448 1.092 . . . . 0.0 110.977 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 2.5 m -159.86 -50.59 0.05 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 0.768 . . . . 0.0 110.36 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.6 177.28 4.89 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 109.323 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 7.1 mp0 -45.56 -67.49 0.28 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.421 1.076 . . . . 0.0 110.302 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -175.32 -48.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 109.284 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 66.33 127.24 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.446 1.091 . . . . 0.0 109.981 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 69.8 m -73.76 -45.51 51.37 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.528 1.143 . . . . 0.0 109.967 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.04 -29.1 27.79 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.554 1.158 . . . . 0.0 109.336 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.492 HD21 HE21 ' A' ' 39' ' ' GLN . 0.5 OUTLIER -66.94 -72.02 0.18 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.56 1.163 . . . . 0.0 109.263 -179.997 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 50' ' ' GLN . . . . . 0.639 ' HA ' HD12 ' A' ' 53' ' ' LEU . 82.2 mt-30 -45.63 -50.94 12.87 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 110.365 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 51' ' ' GLU . . . . . 0.401 ' HG3' ' N ' ' A' ' 52' ' ' ASN . 0.0 OUTLIER -53.45 -27.93 27.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 0.0 110.263 -179.985 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 52' ' ' ASN . . . . . 0.49 ' HB3' HD13 ' A' ' 36' ' ' LEU . 0.6 OUTLIER -78.59 -48.09 15.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.475 1.109 . . . . 0.0 109.284 -179.976 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 53' ' ' LEU . . . . . 1.042 HD11 HD11 ' A' ' 40' ' ' LEU . 17.7 mt -50.85 -61.78 2.01 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.122 . . . . 0.0 109.371 179.932 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 24.6 mm100 -47.07 -66.34 0.42 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 110.309 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -40.52 -51.94 2.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.118 . . . . 0.0 110.309 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.574 HD13 ' HB3' ' A' ' 32' ' ' GLN . 7.3 mt -54.57 -59.26 4.94 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.557 1.16 . . . . 0.0 109.263 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 57' ' ' GLN . . . . . 0.433 ' HA ' ' CZ ' ' A' ' 107' ' ' PHE . 63.1 mt-30 -49.14 -62.01 1.77 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.156 . . . . 0.0 110.305 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 58' ' ' HIS . . . . . 0.461 ' CD2' HE21 ' A' ' 62' ' ' GLN . 1.5 t-160 -44.01 -57.31 3.42 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.497 1.123 . . . . 0.0 109.579 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 2.2 m -41.19 -60.32 1.27 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.458 1.099 . . . . 0.0 110.05 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 60' ' ' THR . . . . . 0.782 HG23 ' HA ' ' A' ' 26' ' ' ILE . 53.8 m -59.62 -40.6 88.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 110.415 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 7.6 t30 -46.44 -61.33 1.85 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.463 1.102 . . . . 0.0 109.292 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 62' ' ' GLN . . . . . 0.461 HE21 ' CD2' ' A' ' 58' ' ' HIS . 2.1 mm-40 -56.76 -56.99 14.46 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 110.294 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 63' ' ' LEU . . . . . 0.416 ' C ' ' O ' ' A' ' 62' ' ' GLN . 6.2 mt -39.03 -50.56 1.81 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.448 1.092 . . . . 0.0 109.287 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -56.86 -53.12 61.58 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.119 . . . . 0.0 109.306 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 5.3 mtmt -46.13 -43.92 15.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 109.282 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 29.0 mt-10 -71.48 -50.02 35.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 110.278 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 7.5 m -48.62 -56.05 9.51 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.459 1.099 . . . . 0.0 110.383 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 14.4 t-20 -57.26 -40.25 77.29 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.561 1.163 . . . . 0.0 109.316 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -63.98 -42.26 97.29 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.486 1.116 . . . . 0.0 110.294 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.42 HD22 HG23 ' A' ' 15' ' ' ILE . 70.0 mt -68.53 -48.35 64.55 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.477 1.111 . . . . 0.0 109.322 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 71' ' ' LEU . . . . . 0.611 HD13 ' HE3' ' A' ' 97' ' ' MET . 61.6 mt -54.0 -21.48 8.28 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.451 1.094 . . . . 0.0 109.245 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . 0.419 ' HG2' ' N ' ' A' ' 73' ' ' GLU . 0.2 OUTLIER -88.72 -36.79 15.97 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.546 1.153 . . . . 0.0 109.338 179.986 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 73' ' ' GLU . . . . . 0.456 ' HG3' HD13 ' A' ' 15' ' ' ILE . 5.4 pt-20 -76.98 -24.54 52.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.145 . . . . 0.0 110.296 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 74' ' ' LEU . . . . . 0.551 HD22 ' CE2' ' A' ' 12' ' ' PHE . 1.2 mt -62.96 -67.72 0.4 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.441 1.088 . . . . 0.0 109.316 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -56.0 -25.73 46.76 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.552 1.157 . . . . 0.0 110.975 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -60.13 -39.51 86.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.442 0.731 . . . . 0.0 110.034 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . 0.778 HD11 HD12 ' A' ' 15' ' ' ILE . 48.8 mt -48.08 157.37 0.65 Allowed Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.131 . . . . 0.0 109.271 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 -166.44 0.34 Allowed 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.497 1.788 . . . . 0.0 110.999 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.4 mt -122.92 145.06 44.59 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 109.298 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 167.69 26.49 Favored 'Trans proline' 0 C--N 1.359 1.13 0 O-C-N 124.472 1.775 . . . . 0.0 110.985 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.29 -32.69 72.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 0.0 109.289 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -84.89 146.89 27.05 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.127 . . . . 0.0 109.983 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 83' ' ' THR . . . . . 0.416 ' O ' ' N ' ' A' ' 86' ' ' GLN . 90.7 m -82.47 -44.5 15.93 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 110.425 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -41.38 -34.41 0.52 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.992 -179.955 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 28.8 mm-40 -82.72 -42.6 17.85 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.452 1.095 . . . . 0.0 110.316 179.956 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 86' ' ' GLN . . . . . 0.416 ' N ' ' O ' ' A' ' 83' ' ' THR . 49.6 mt-30 -47.42 -45.98 25.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.148 . . . . 0.0 110.32 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.08 -61.24 1.95 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.486 1.116 . . . . 0.0 110.263 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 99.1 mm-40 -44.74 -28.72 0.66 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.118 . . . . 0.0 110.277 -179.951 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 22.6 mt-30 -70.34 -67.77 0.47 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 0.0 110.31 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 1.8 ptm85 -57.9 -36.92 73.11 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 110.308 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 33.5 mt -55.35 -56.56 18.65 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.531 1.145 . . . . 0.0 109.31 179.943 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . 0.408 ' C ' HD12 ' A' ' 96' ' ' LEU . 15.0 mm100 -53.11 -59.01 5.09 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 1.128 . . . . 0.0 110.279 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -49.2 -53.57 20.68 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 109.321 -179.958 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 14.5 mm-40 -42.83 -56.47 3.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.13 . . . . 0.0 110.334 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 25.5 mmt180 -60.76 -42.78 98.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.462 1.101 . . . . 0.0 110.304 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 96' ' ' LEU . . . . . 0.565 HD22 ' HB3' ' A' ' 19' ' ' CYS . 1.5 mt -57.89 -49.35 77.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.111 . . . . 0.0 109.308 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 97' ' ' MET . . . . . 0.611 ' HE3' HD13 ' A' ' 71' ' ' LEU . 0.0 OUTLIER -53.02 -40.45 63.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 110.991 -179.963 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 98' ' ' ASN . . . . . 0.403 ' O ' ' C ' ' A' ' 99' ' ' ASP . 0.3 OUTLIER -78.76 -62.06 1.81 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.48 1.113 . . . . 0.0 109.301 -179.987 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 99' ' ' ASP . . . . . 0.403 ' C ' ' O ' ' A' ' 98' ' ' ASN . 3.4 m-20 -39.62 -52.36 2.22 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.455 1.097 . . . . 0.0 109.302 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 100' ' ' PHE . . . . . 0.425 ' HB2' HD11 ' A' ' 23' ' ' ILE . 9.1 t80 -52.27 -53.97 37.19 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 0.0 111.015 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . 0.537 ' O ' ' N ' ' A' ' 105' ' ' ASN . 0.0 OUTLIER -45.43 -69.67 0.13 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.107 . . . . 0.0 110.011 179.97 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 102' ' ' ALA . . . . . 0.464 ' C ' ' O ' ' A' ' 101' ' ' SER . . . -35.59 -40.72 0.18 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.129 . . . . 0.0 109.318 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -76.38 -51.62 11.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.115 . . . . 0.0 109.285 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . 0.694 HD13 ' N ' ' A' ' 105' ' ' ASN . 0.2 OUTLIER -58.03 -55.51 34.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.446 1.091 . . . . 0.0 109.289 -179.984 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 105' ' ' ASN . . . . . 0.694 ' N ' HD13 ' A' ' 104' ' ' LEU . 7.7 t30 -46.53 -43.9 17.36 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.541 1.151 . . . . 0.0 109.311 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 106' ' ' ASN . . . . . 0.766 ' HB3' HG21 ' A' ' 30' ' ' THR . 0.6 OUTLIER -51.98 -58.16 7.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.148 . . . . 0.0 109.256 -179.974 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 107' ' ' PHE . . . . . 0.433 ' CZ ' ' HA ' ' A' ' 57' ' ' GLN . 7.7 t80 -54.33 -36.06 63.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.53 1.144 . . . . 0.0 110.959 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 2.5 mt-30 -63.68 -53.65 47.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.12 . . . . 0.0 110.278 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -59.86 -21.65 61.24 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.459 1.099 . . . . 0.0 109.292 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 110' ' ' VAL . . . . . 0.835 ' O ' HG23 ' A' ' 114' ' ' VAL . 23.2 t -88.07 -30.8 5.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.132 . . . . 0.0 109.317 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 111' ' ' GLN . . . . . 0.415 ' HG2' ' N ' ' A' ' 112' ' ' ARG . 1.4 pt20 -67.59 -35.91 79.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 0.0 110.278 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 112' ' ' ARG . . . . . 0.415 ' N ' ' HG2' ' A' ' 111' ' ' GLN . 0.2 OUTLIER -78.26 -30.11 48.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.538 1.149 . . . . 0.0 110.266 -179.955 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.19 -30.45 43.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 110.326 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 114' ' ' VAL . . . . . 0.835 HG23 ' O ' ' A' ' 110' ' ' VAL . 40.1 t -68.49 -55.29 16.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 109.272 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 7.1 m -48.53 -52.91 20.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.13 . . . . 0.0 109.967 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -52.03 -48.04 64.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.443 1.09 . . . . 0.0 110.263 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.32 -56.55 17.36 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.475 1.11 . . . . 0.0 109.266 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 5.3 mm-40 -62.7 -12.89 26.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 110.32 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 2.2 ttpt -89.4 -48.76 7.12 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.14 . . . . 0.0 109.303 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 3.7 mt-10 -60.14 -37.08 79.01 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.441 1.088 . . . . 0.0 110.316 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 7.1 t -52.15 -62.3 1.72 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.472 1.107 . . . . 0.0 109.999 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 122' ' ' ILE . . . . . . . . . . . . . 2.1 mp -68.96 -57.69 7.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.528 1.142 . . . . 0.0 109.292 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . 55.8 177.7 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.461 1.101 . . . . 0.0 109.277 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -45.22 -59.38 2.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.113 . . . . 0.0 110.289 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -40.46 104.3 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 110.028 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . 124.27 162.49 11.43 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.494 1.122 . . . . 0.0 111.039 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 113.23 3.74 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.534 1.807 . . . . 0.0 111.018 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 17.0 p -175.91 -60.87 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.547 1.154 . . . . 0.0 110.007 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 43.0 m -118.04 -46.8 2.61 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.52 1.138 . . . . 0.0 109.976 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.966 0 O-C-N 124.486 1.116 . . . . 0.0 111.006 179.992 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.988 0 N-CA-C 111.025 -0.83 . . . . 0.0 111.025 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 58.2 p -106.92 160.81 15.24 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 0.77 . . . . 0.0 109.985 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 24.1 t -96.93 109.22 22.0 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.524 1.14 . . . . 0.0 110.015 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 166.89 -164.56 37.91 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.516 1.135 . . . . 0.0 111.031 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 3.2 t -177.62 135.79 0.18 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 0.76 . . . . 0.0 110.012 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 73.1 p -172.96 139.07 0.81 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 110.003 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -87.13 127.28 8.36 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.497 1.123 . . . . 0.0 111.017 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -164.43 -174.42 3.47 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 0.748 . . . . 0.0 110.286 -179.937 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 3.2 mm? -57.92 -176.65 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.463 1.102 . . . . 0.0 109.286 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.424 ' CD ' ' OE1' ' A' ' 73' ' ' GLU . 6.3 mtm-85 -78.3 66.2 3.82 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 0.0 110.284 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . 0.444 ' O ' ' N ' ' A' ' 14' ' ' SER . 22.3 m-20 -83.59 151.42 25.36 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 0.0 109.289 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' PHE . . . . . 0.696 ' CE2' ' CD2' ' A' ' 74' ' ' LEU . 33.2 t80 -41.18 -56.8 2.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 110.973 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -59.34 -31.5 69.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.15 . . . . 0.0 109.962 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . 0.444 ' N ' ' O ' ' A' ' 11' ' ' ASP . 43.7 m -73.99 -40.29 63.07 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.045 179.949 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . 0.853 HD12 HD11 ' A' ' 77' ' ' LEU . 50.5 mt -73.33 -40.2 56.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.534 1.146 . . . . 0.0 109.308 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' ILE . . . . . 0.912 HG12 HD11 ' A' ' 74' ' ' LEU . 0.6 OUTLIER -61.2 -65.03 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 109.309 179.995 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' GLN . . . . . 0.405 ' C ' ' O ' ' A' ' 16' ' ' ILE . 0.0 OUTLIER -38.66 -52.42 1.66 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 0.0 110.304 179.999 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 19.6 m -55.39 -42.26 73.77 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.529 1.143 . . . . 0.0 110.406 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . 0.468 ' N ' ' O ' ' A' ' 16' ' ' ILE . 21.3 m -62.52 -60.07 4.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 108.242 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 9.5 t -43.58 -59.72 2.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 109.982 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -49.65 -57.09 9.95 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.491 1.119 . . . . 0.0 111.033 -179.954 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . 0.486 ' HA ' HD22 ' A' ' 63' ' ' LEU . 85.9 m-20 -43.39 -58.58 2.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 0.752 . . . . 0.0 109.275 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 53.4 mt -42.8 -61.2 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.466 1.104 . . . . 0.0 109.32 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 75.9 mt-30 -41.59 -59.0 1.75 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 0.0 110.289 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' ARG . . . . . 0.562 ' HB3' HD13 ' A' ' 63' ' ' LEU . 3.5 mpt_? -53.18 -54.2 39.36 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 0.0 110.276 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.797 ' HA ' HG23 ' A' ' 60' ' ' THR . 90.8 mt -44.8 -58.17 0.65 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.532 1.145 . . . . 0.0 109.359 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 89.4 p -62.24 -42.15 99.06 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.476 1.11 . . . . 0.0 109.997 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' GLN . . . . . 0.448 ' O ' ' N ' ' A' ' 31' ' ' ALA . 3.7 mm100 -55.91 -66.94 0.34 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 110.325 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.436 ' HB3' ' OG1' ' A' ' 60' ' ' THR . . . -47.5 -39.9 17.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.541 1.15 . . . . 0.0 109.28 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' THR . . . . . 0.652 HG23 HG21 ' A' ' 110' ' ' VAL . 1.3 m -62.77 -32.5 73.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 110.373 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -68.98 -40.24 78.92 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 0.0 109.321 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' GLN . . . . . 0.488 HE21 HD11 ' A' ' 36' ' ' LEU . 0.8 OUTLIER -63.62 -50.83 67.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.125 . . . . 0.0 110.353 179.964 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.579 HG22 ' CE ' ' A' ' 37' ' ' MET . 6.5 mt -48.73 -33.29 4.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.543 1.152 . . . . 0.0 109.307 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . 0.438 ' HE2' ' CG2' ' A' ' 110' ' ' VAL . 2.3 mtmt -78.69 -32.31 46.96 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 109.284 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . 0.441 ' N ' ' O ' ' A' ' 32' ' ' GLN . 22.1 t-20 -75.06 -43.7 51.83 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.492 1.12 . . . . 0.0 109.328 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.525 ' O ' HD12 ' A' ' 40' ' ' LEU . 10.4 mt -72.97 -23.28 60.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.11 . . . . 0.0 109.286 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . 0.579 ' CE ' HG22 ' A' ' 33' ' ' ILE . 3.4 ttm -54.29 -57.61 10.58 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.515 1.134 . . . . 0.0 110.99 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 38' ' ' SER . . . . . 0.433 ' O ' ' N ' ' A' ' 41' ' ' GLY . 0.3 OUTLIER -39.36 -54.0 1.92 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.412 1.07 . . . . 0.0 109.971 -179.987 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.417 ' C ' ' N ' ' A' ' 41' ' ' GLY . 21.9 mt-30 -41.8 -65.34 0.46 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.515 1.134 . . . . 0.0 110.313 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 0.863 HD11 HD11 ' A' ' 53' ' ' LEU . 1.7 mp -40.0 -32.58 0.17 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.466 1.104 . . . . 0.0 109.282 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . 0.433 ' N ' ' O ' ' A' ' 38' ' ' SER . . . -49.61 -69.62 1.0 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.468 1.105 . . . . 0.0 111.036 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -47.46 155.3 0.36 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 0.756 . . . . 0.0 110.382 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.01 153.49 11.22 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.556 1.16 . . . . 0.0 109.296 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 62.66 145.73 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.484 1.115 . . . . 0.0 110.248 179.963 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 45' ' ' ASP . . . . . 0.529 ' OD2' HD23 ' A' ' 40' ' ' LEU . 0.5 OUTLIER -128.2 179.43 5.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 109.267 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -139.3 140.59 37.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.525 1.14 . . . . 0.0 110.065 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -61.29 -35.34 77.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 0.0 110.01 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 7.3 mmtt -48.46 -38.06 18.92 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.1 . . . . 0.0 109.284 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.782 HD23 ' N ' ' A' ' 49' ' ' LEU . 0.1 OUTLIER -80.37 -64.0 1.28 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 109.268 -179.992 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 50' ' ' GLN . . . . . 0.648 ' HA ' HD12 ' A' ' 53' ' ' LEU . 1.6 mt-30 -37.34 -37.27 0.18 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.523 1.139 . . . . 0.0 110.267 -179.947 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 -75.36 -49.33 19.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 110.362 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 52' ' ' ASN . . . . . 0.638 ' O ' HD12 ' A' ' 56' ' ' LEU . 1.2 m-80 -58.33 -43.29 88.19 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.541 1.15 . . . . 0.0 109.365 179.945 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 53' ' ' LEU . . . . . 0.863 HD11 HD11 ' A' ' 40' ' ' LEU . 18.1 mt -53.89 -57.94 9.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 109.315 179.954 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 54' ' ' GLN . . . . . 0.431 ' O ' ' N ' ' A' ' 57' ' ' GLN . 7.3 mm-40 -57.23 -64.64 0.82 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 110.351 179.95 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -42.94 -45.03 4.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 110.297 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.638 HD12 ' O ' ' A' ' 52' ' ' ASN . 4.8 mt -59.77 -42.55 93.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 109.329 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 57' ' ' GLN . . . . . 0.625 HE22 HG11 ' A' ' 114' ' ' VAL . 63.6 mt-30 -67.66 -57.23 6.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.442 1.088 . . . . 0.0 110.283 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 58' ' ' HIS . . . . . 0.56 ' CE1' ' OE1' ' A' ' 62' ' ' GLN . 31.6 t60 -46.46 -61.29 1.87 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 109.571 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -42.23 -50.86 4.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 110.019 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 60' ' ' THR . . . . . 0.797 HG23 ' HA ' ' A' ' 26' ' ' ILE . 80.4 m -66.14 -39.11 89.61 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.441 1.088 . . . . 0.0 110.443 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 2.0 t30 -48.39 -52.9 19.72 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 109.3 179.957 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 62' ' ' GLN . . . . . 0.56 ' OE1' ' CE1' ' A' ' 58' ' ' HIS . 6.3 mt-30 -66.3 -58.78 4.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 0.0 110.293 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 63' ' ' LEU . . . . . 0.562 HD13 ' HB3' ' A' ' 25' ' ' ARG . 24.5 mt -38.23 -47.28 1.16 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.255 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -60.88 -67.56 0.39 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 109.29 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -43.54 -41.16 4.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 109.295 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 51.8 mt-10 -58.25 -47.79 82.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.539 1.149 . . . . 0.0 110.306 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 1.4 m -49.86 -55.3 14.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 110.378 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 24.1 t30 -45.98 -51.6 13.17 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.455 1.097 . . . . 0.0 109.28 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 69' ' ' GLU . . . . . 0.408 ' O ' ' HB2' ' A' ' 72' ' ' LYS . 1.3 mt-10 -59.06 -49.58 77.34 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 110.269 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.608 HD22 HG23 ' A' ' 15' ' ' ILE . 60.7 mt -57.48 -50.32 73.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.551 1.157 . . . . 0.0 109.285 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 71' ' ' LEU . . . . . 0.591 HD13 ' CE ' ' A' ' 97' ' ' MET . 29.5 mt -51.36 -38.7 54.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.508 1.13 . . . . 0.0 109.301 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . 0.408 ' HB2' ' O ' ' A' ' 69' ' ' GLU . 1.0 OUTLIER -61.16 -45.87 92.84 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 1.098 . . . . 0.0 109.306 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 73' ' ' GLU . . . . . 0.644 ' HB2' HD13 ' A' ' 15' ' ' ILE . 11.0 mt-10 -60.25 -51.42 69.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 110.292 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 74' ' ' LEU . . . . . 0.912 HD11 HG12 ' A' ' 16' ' ' ILE . 2.4 mt -41.56 -63.01 0.77 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.114 . . . . 0.0 109.275 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -61.15 -28.44 69.04 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.511 1.132 . . . . 0.0 110.973 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -64.28 -42.42 96.44 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 0.756 . . . . 0.0 110.03 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . 0.853 HD11 HD12 ' A' ' 15' ' ' ILE . 61.1 mt -47.88 152.89 1.24 Allowed Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.103 . . . . 0.0 109.318 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 78' ' ' PRO . . . . . 0.696 ' C ' HD23 ' A' ' 79' ' ' LEU . 18.2 Cg_endo -75.02 170.14 21.08 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.512 1.796 . . . . 0.0 110.992 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 79' ' ' LEU . . . . . 0.762 ' N ' HD23 ' A' ' 79' ' ' LEU . 0.2 OUTLIER -105.26 148.01 35.53 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 -179.997 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 167.05 27.89 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.455 1.766 . . . . 0.0 111.01 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -71.11 -32.01 68.49 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.562 1.163 . . . . 0.0 109.31 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -84.58 146.07 27.72 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 1.14 . . . . 0.0 110.032 179.972 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 83' ' ' THR . . . . . 0.415 ' O ' ' N ' ' A' ' 86' ' ' GLN . 22.3 m -81.67 -44.64 16.86 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 110.377 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 3.2 t -42.58 -33.68 0.74 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.503 1.127 . . . . 0.0 109.995 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 7.2 mm-40 -83.76 -40.46 18.77 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.48 1.112 . . . . 0.0 110.279 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 86' ' ' GLN . . . . . 0.415 ' N ' ' O ' ' A' ' 83' ' ' THR . 55.1 mt-30 -48.03 -57.65 5.5 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.113 . . . . 0.0 110.278 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 2.0 mtt180 -56.45 -55.65 30.98 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.14 . . . . 0.0 110.319 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 37.8 mm-40 -48.3 -34.58 10.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 110.33 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 6.0 mt-30 -67.72 -68.55 0.38 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 0.0 110.301 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 7.2 ptm180 -52.44 -38.14 58.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.55 1.156 . . . . 0.0 110.321 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 39.7 mt -59.65 -49.74 76.58 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.432 1.083 . . . . 0.0 109.313 179.956 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -54.54 -40.83 69.06 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.469 1.106 . . . . 0.0 110.255 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 93' ' ' LYS . . . . . 0.806 ' HG3' HD13 ' A' ' 74' ' ' LEU . 0.0 OUTLIER -70.09 -52.23 25.49 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 109.284 -179.973 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 49.8 mm-40 -43.19 -45.14 5.5 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.516 1.135 . . . . 0.0 110.3 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -69.38 -38.94 78.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.553 1.158 . . . . 0.0 110.261 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 96' ' ' LEU . . . . . 0.89 HD11 HD13 ' A' ' 16' ' ' ILE . 37.7 mt -57.15 -40.09 76.52 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 0.0 109.3 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 97' ' ' MET . . . . . 0.591 ' CE ' HD13 ' A' ' 71' ' ' LEU . 0.2 OUTLIER -65.24 -54.6 26.94 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.462 1.101 . . . . 0.0 111.006 179.991 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -57.85 -55.29 36.76 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 0.0 109.327 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 33.1 m-20 -50.99 -49.33 60.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 109.289 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 25.8 t80 -60.5 -44.26 96.16 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 110.999 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . 0.437 ' O ' ' N ' ' A' ' 104' ' ' LEU . 0.1 OUTLIER -57.42 -57.45 12.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.527 1.142 . . . . 0.0 110.014 -179.99 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -48.53 -38.24 19.82 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.456 1.098 . . . . 0.0 109.246 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -75.49 -30.01 59.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 109.289 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . 0.437 ' N ' ' O ' ' A' ' 101' ' ' SER . 11.1 tp -69.58 -61.89 1.6 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.508 1.13 . . . . 0.0 109.263 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 29.6 t-20 -43.31 -41.98 4.28 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.53 1.144 . . . . 0.0 109.287 -179.949 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 106' ' ' ASN . . . . . 0.605 ' HB3' HG21 ' A' ' 30' ' ' THR . 0.9 OUTLIER -53.16 -58.45 7.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.115 . . . . 0.0 109.272 179.981 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 107' ' ' PHE . . . . . . . . . . . . . 6.4 t80 -52.41 -43.77 65.01 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 111.034 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 108' ' ' GLN . . . . . 0.432 ' O ' ' N ' ' A' ' 111' ' ' GLN . 23.5 mt-30 -57.95 -65.11 0.69 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.544 1.153 . . . . 0.0 110.309 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -47.29 -25.05 0.87 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.467 1.104 . . . . 0.0 109.296 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 110' ' ' VAL . . . . . 0.988 ' O ' HG23 ' A' ' 114' ' ' VAL . 26.6 t -83.68 -40.44 15.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 109.3 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 111' ' ' GLN . . . . . 0.432 ' N ' ' O ' ' A' ' 108' ' ' GLN . 3.3 pt20 -57.21 -37.25 71.95 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.46 1.1 . . . . 0.0 110.292 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.9 -63.73 1.0 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.443 1.09 . . . . 0.0 110.281 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -44.43 -41.8 6.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 0.0 110.257 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 114' ' ' VAL . . . . . 0.988 HG23 ' O ' ' A' ' 110' ' ' VAL . 96.7 t -53.23 -57.16 5.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 0.0 109.282 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 12.1 m -49.94 -52.64 31.82 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.112 . . . . 0.0 110.003 -179.953 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -47.99 -39.34 19.28 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.534 1.147 . . . . 0.0 110.309 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.44 -43.94 76.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.339 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 2.4 mm-40 -68.3 -27.97 66.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.454 1.096 . . . . 0.0 110.281 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 13.0 mtpt -73.47 -37.57 65.74 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.504 1.127 . . . . 0.0 109.288 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -61.34 -50.87 71.19 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.128 . . . . 0.0 110.307 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -48.9 -65.95 0.48 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.484 1.115 . . . . 0.0 109.952 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 122' ' ' ILE . . . . . . . . . . . . . 2.0 mt -55.63 -67.54 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.521 1.138 . . . . 0.0 109.304 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . 64.85 142.7 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.116 . . . . 0.0 109.287 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 1.9 ttt85 -164.36 84.76 0.43 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.5 1.125 . . . . 0.0 110.294 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 64.23 104.84 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.475 1.109 . . . . 0.0 109.961 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . 141.74 -93.03 0.18 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.486 1.116 . . . . 0.0 111.006 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 172.7 15.85 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.464 1.771 . . . . 0.0 110.969 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -177.84 99.4 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.532 1.145 . . . . 0.0 110.038 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 9.7 p -68.96 -58.0 4.72 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.132 . . . . 0.0 110.003 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.002 0 O-C-N 124.524 1.14 . . . . 0.0 111.021 -179.978 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.026 0 N-CA-C 110.952 -0.859 . . . . 0.0 110.952 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -68.41 136.66 53.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 0.775 . . . . 0.0 110.016 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -101.77 118.22 36.49 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 109.99 -179.958 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 131.02 173.95 13.52 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.486 1.116 . . . . 0.0 111.012 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 12.5 t -174.84 -59.37 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.548 0.793 . . . . 0.0 109.986 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 15.2 p -147.78 168.38 22.3 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 0.0 110.004 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -123.53 112.73 1.93 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.526 1.142 . . . . 0.0 111.029 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 1.2 mm100 -178.82 169.62 1.61 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.49 0.759 . . . . 0.0 110.274 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -49.29 127.7 15.43 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.483 1.114 . . . . 0.0 109.303 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 7.9 mtt180 44.45 85.48 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.547 1.155 . . . . 0.0 110.303 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 8.5 m-20 -132.81 149.82 52.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.106 . . . . 0.0 109.251 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' PHE . . . . . 0.527 ' CE1' ' CD1' ' A' ' 16' ' ' ILE . 30.0 t80 -36.42 -55.33 0.83 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 110.98 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 8.6 t -59.29 -66.45 0.51 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.107 . . . . 0.0 110.015 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 3.9 m -42.45 -47.58 5.06 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.546 1.153 . . . . 0.0 109.991 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . 0.499 HD12 HD11 ' A' ' 77' ' ' LEU . 22.7 mt -65.74 -64.9 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 109.319 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' ILE . . . . . 0.676 HD13 HD11 ' A' ' 96' ' ' LEU . 0.5 OUTLIER -37.09 -64.19 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.14 . . . . 0.0 109.274 -179.977 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' GLN . . . . . 0.406 ' C ' ' O ' ' A' ' 16' ' ' ILE . 4.2 mt-30 -38.24 -48.42 1.28 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 0.0 110.319 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 99.6 m -66.65 -43.76 83.75 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.462 1.102 . . . . 0.0 110.38 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . 0.428 ' N ' ' O ' ' A' ' 16' ' ' ILE . 32.7 m -54.71 -61.72 2.13 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.505 1.128 . . . . 0.0 108.346 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 8.5 p -44.92 -49.7 10.89 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.475 1.109 . . . . 0.0 109.996 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . 0.4 ' O ' ' C ' ' A' ' 22' ' ' ASN . . . -57.79 -60.66 8.57 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.512 1.133 . . . . 0.0 111.018 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . 0.4 ' C ' ' O ' ' A' ' 21' ' ' GLY . 35.8 m-20 -40.16 -57.58 1.66 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 0.769 . . . . 0.0 109.313 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 67.1 mt -43.66 -64.27 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.477 1.11 . . . . 0.0 109.307 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 1.6 mm100 -39.26 -61.25 0.8 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.125 . . . . 0.0 110.28 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' ARG . . . . . 0.426 ' O ' ' N ' ' A' ' 28' ' ' GLN . 1.8 mpt_? -49.4 -57.25 7.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 110.289 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.758 ' HA ' HG23 ' A' ' 60' ' ' THR . 95.5 mt -42.46 -50.21 1.01 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.513 1.133 . . . . 0.0 109.295 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 3.8 t -68.3 -35.81 78.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 0.0 109.976 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' GLN . . . . . 0.426 ' N ' ' O ' ' A' ' 25' ' ' ARG . 10.1 mt-30 -60.23 -65.92 0.6 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.12 . . . . 0.0 110.303 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.633 ' O ' HD12 ' A' ' 33' ' ' ILE . . . -48.28 -40.58 25.36 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.128 . . . . 0.0 109.281 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' THR . . . . . 0.758 HG21 ' HB3' ' A' ' 106' ' ' ASN . 2.3 m -61.23 -27.84 68.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.453 1.095 . . . . 0.0 110.404 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.422 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -79.82 -37.89 34.15 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.474 1.108 . . . . 0.0 109.329 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' GLN . . . . . 0.69 ' HB3' HD13 ' A' ' 56' ' ' LEU . 0.2 OUTLIER -59.88 -37.14 78.49 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.514 1.134 . . . . 0.0 110.356 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.633 HD12 ' O ' ' A' ' 29' ' ' ALA . 1.6 mt -66.86 -47.18 83.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.121 . . . . 0.0 109.292 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . 0.783 ' HE2' HG22 ' A' ' 110' ' ' VAL . 21.4 mttm -67.13 -31.96 72.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.284 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 3.2 m120 -77.54 -38.63 48.26 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 109.26 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.729 HD23 ' NE2' ' A' ' 39' ' ' GLN . 82.0 mt -80.93 -13.71 58.65 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.149 . . . . 0.0 109.303 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . 0.568 ' CE ' HG22 ' A' ' 33' ' ' ILE . 3.1 ttm -62.72 -61.83 2.15 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.457 1.098 . . . . 0.0 110.963 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -52.64 -32.47 42.16 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.449 1.093 . . . . 0.0 109.974 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.729 ' NE2' HD23 ' A' ' 36' ' ' LEU . 24.9 mt-30 -61.13 -62.03 2.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 110.304 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 0.499 ' CD2' HD11 ' A' ' 53' ' ' LEU . 1.9 pp -62.86 -15.52 54.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 109.314 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -89.08 35.78 3.61 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.531 1.144 . . . . 0.0 110.986 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 1.9 m -135.74 70.57 1.43 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.502 0.766 . . . . 0.0 110.387 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER 65.76 129.3 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.282 179.958 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 61.4 mt-30 -39.23 114.53 0.41 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.511 1.132 . . . . 0.0 110.312 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 45' ' ' ASP . . . . . 0.4 ' O ' ' CB ' ' A' ' 46' ' ' SER . 0.4 OUTLIER 165.07 161.91 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 109.277 179.994 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . 0.4 ' CB ' ' O ' ' A' ' 45' ' ' ASP . 0.7 OUTLIER 78.77 84.16 0.06 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.122 . . . . 0.0 109.985 179.978 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -88.08 -16.87 32.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.447 1.092 . . . . 0.0 110.004 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.2 -19.77 64.81 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.505 1.128 . . . . 0.0 109.293 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.7 HD23 ' N ' ' A' ' 49' ' ' LEU . 0.1 OUTLIER -88.33 -61.38 1.73 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.126 . . . . 0.0 109.297 179.99 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 50' ' ' GLN . . . . . 0.878 ' HA ' HD12 ' A' ' 53' ' ' LEU . 4.4 mt-30 -36.59 -36.12 0.1 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.512 1.133 . . . . 0.0 110.322 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 3.5 mt-10 -81.57 -46.97 13.68 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 0.0 110.309 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 52' ' ' ASN . . . . . 0.5 ' O ' HD12 ' A' ' 56' ' ' LEU . 1.4 t-20 -54.72 -39.4 68.18 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 0.0 109.301 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 53' ' ' LEU . . . . . 0.878 HD12 ' HA ' ' A' ' 50' ' ' GLN . 9.5 mt -55.59 -67.49 0.28 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.447 1.092 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 16.6 mt-30 -43.96 -61.44 1.45 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.545 1.153 . . . . 0.0 110.313 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -45.27 -50.53 11.76 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 110.294 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.69 HD13 ' HB3' ' A' ' 32' ' ' GLN . 4.2 mt -60.14 -43.17 95.9 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 109.267 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 77.4 mt-30 -58.48 -67.11 0.39 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 0.0 110.261 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 58' ' ' HIS . . . . . 0.414 ' NE2' ' NE2' ' A' ' 62' ' ' GLN . 21.8 t60 -43.02 -53.51 4.77 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 109.629 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -42.89 -53.44 4.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 110.012 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 60' ' ' THR . . . . . 0.758 HG23 ' HA ' ' A' ' 26' ' ' ILE . 81.9 m -63.87 -39.14 93.49 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.508 1.13 . . . . 0.0 110.437 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 7.0 t-20 -47.96 -59.09 3.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.138 . . . . 0.0 109.269 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 62' ' ' GLN . . . . . 0.43 ' O ' ' C ' ' A' ' 63' ' ' LEU . 3.8 mm-40 -61.58 -55.04 35.13 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.478 1.111 . . . . 0.0 110.279 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 63' ' ' LEU . . . . . 0.43 ' C ' ' O ' ' A' ' 62' ' ' GLN . 5.6 mt -38.46 -43.8 0.87 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.472 1.107 . . . . 0.0 109.288 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -68.69 -51.69 38.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 109.272 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . 0.405 ' N ' ' O ' ' A' ' 62' ' ' GLN . 24.7 mttt -46.22 -29.75 1.72 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 0.0 109.34 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 4.0 mm-40 -81.57 -53.42 6.27 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 110.303 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 67' ' ' THR . . . . . 0.548 HG21 ' CD1' ' A' ' 100' ' ' PHE . 1.5 m -43.93 -47.2 8.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.466 1.104 . . . . 0.0 110.408 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 14.4 t-20 -61.65 -48.55 80.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 0.0 109.269 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -58.73 -40.85 84.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 110.29 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.494 HD22 HG23 ' A' ' 15' ' ' ILE . 86.2 mt -69.51 -49.66 52.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 0.0 109.293 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 64.6 mt -52.06 -21.78 3.5 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.467 1.104 . . . . 0.0 109.3 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 17.7 mtpp -85.59 -46.62 10.63 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 0.0 109.244 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 73' ' ' GLU . . . . . 0.491 ' OE2' ' CD2' ' A' ' 70' ' ' LEU . 6.1 pt-20 -66.83 -24.89 66.21 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.528 1.142 . . . . 0.0 110.245 -179.941 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 74' ' ' LEU . . . . . 0.647 HD13 ' HG3' ' A' ' 93' ' ' LYS . 0.8 OUTLIER -63.18 -70.02 0.23 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.44 1.088 . . . . 0.0 109.28 -179.986 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -50.48 -31.14 20.86 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.509 1.13 . . . . 0.0 111.034 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -56.69 -43.31 80.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 0.76 . . . . 0.0 109.979 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . 0.499 HD11 HD12 ' A' ' 15' ' ' ILE . 60.7 mt -44.31 157.07 0.31 Allowed Pre-proline 0 C--N 1.324 -0.52 0 O-C-N 124.566 1.166 . . . . 0.0 109.262 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -172.63 1.31 Allowed 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.483 1.781 . . . . 0.0 111.043 179.951 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.2 mt -121.18 147.92 48.03 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.511 1.132 . . . . 0.0 109.32 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 80' ' ' PRO . . . . . 0.403 ' HG2' ' CB ' ' A' ' 85' ' ' GLU . 18.3 Cg_endo -75.04 143.39 28.88 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.501 1.79 . . . . 0.0 110.998 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 81' ' ' LEU . . . . . 0.449 ' HA ' HD22 ' A' ' 81' ' ' LEU . 0.1 OUTLIER -51.03 -26.07 5.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.561 1.163 . . . . 0.0 109.333 -179.999 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -86.78 133.82 33.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 0.0 110.023 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 15.6 m -73.5 -33.36 64.76 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.117 . . . . 0.0 110.419 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -55.57 -41.64 73.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.132 . . . . 0.0 110.017 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 85' ' ' GLU . . . . . 0.403 ' CB ' ' HG2' ' A' ' 80' ' ' PRO . 25.7 mt-10 -72.2 -27.62 62.67 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.442 1.089 . . . . 0.0 110.262 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 69.1 mt-30 -66.71 -61.45 1.96 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 110.263 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 7.7 ptt180 -58.3 -19.81 37.76 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.125 . . . . 0.0 110.322 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -88.91 -34.39 16.95 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.13 . . . . 0.0 110.278 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -67.63 -39.94 84.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.461 1.1 . . . . 0.0 110.235 -179.924 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 90' ' ' ARG . . . . . 0.44 ' CG ' ' N ' ' A' ' 91' ' ' LEU . 5.1 ptm85 -67.29 -44.2 79.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 110.304 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . 0.44 ' N ' ' CG ' ' A' ' 90' ' ' ARG . 29.7 mt -47.01 -68.28 0.21 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 0.0 109.317 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . 0.669 ' O ' HD12 ' A' ' 96' ' ' LEU . 13.7 mm100 -40.34 -56.69 1.93 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.107 . . . . 0.0 110.373 179.95 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 93' ' ' LYS . . . . . 0.647 ' HG3' HD13 ' A' ' 74' ' ' LEU . 0.3 OUTLIER -54.18 -56.63 16.35 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.345 179.928 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 8.8 mm-40 -47.14 -52.28 15.91 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.449 1.093 . . . . 0.0 110.294 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.67 -38.45 87.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 110.282 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 96' ' ' LEU . . . . . 0.676 HD11 HD13 ' A' ' 16' ' ' ILE . 1.7 mt -67.97 -35.64 78.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 109.303 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 1.9 mtp -69.2 -29.67 67.69 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.486 1.116 . . . . 0.0 111.013 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -87.5 -43.97 11.65 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.0 109.303 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 16.8 m-20 -59.32 -48.24 82.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 0.0 109.285 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 100' ' ' PHE . . . . . 0.548 ' CD1' HG21 ' A' ' 67' ' ' THR . 20.8 t80 -57.57 -36.19 71.37 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.461 1.101 . . . . 0.0 110.986 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . 0.412 ' O ' ' N ' ' A' ' 104' ' ' LEU . 0.1 OUTLIER -64.36 -57.64 8.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.109 . . . . 0.0 110.008 179.987 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -46.16 -40.15 10.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 109.307 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -73.41 -37.18 66.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 0.0 109.334 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . 0.412 ' N ' ' O ' ' A' ' 101' ' ' SER . 8.7 tp -65.09 -60.44 3.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 0.0 109.274 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 17.0 t-20 -44.57 -38.94 4.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.125 . . . . 0.0 109.307 -179.95 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 106' ' ' ASN . . . . . 0.758 ' HB3' HG21 ' A' ' 30' ' ' THR . 1.6 t-20 -56.34 -55.91 27.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.538 1.149 . . . . 0.0 109.319 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 107' ' ' PHE . . . . . . . . . . . . . 6.4 t80 -53.93 -47.63 71.04 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.511 1.132 . . . . 0.0 110.985 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 15.1 mt-30 -56.49 -59.73 4.55 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.542 1.151 . . . . 0.0 110.261 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -53.19 -20.67 4.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.137 . . . . 0.0 109.287 -179.926 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 110' ' ' VAL . . . . . 0.783 HG22 ' HE2' ' A' ' 34' ' ' LYS . 31.9 t -89.32 -30.18 5.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.127 . . . . 0.0 109.281 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 2.4 pt20 -71.79 -34.96 69.83 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.527 1.142 . . . . 0.0 110.319 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.25 -33.97 55.92 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.12 . . . . 0.0 110.295 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.41 -31.34 63.8 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.543 1.152 . . . . 0.0 110.309 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 114' ' ' VAL . . . . . 0.69 HG23 ' O ' ' A' ' 110' ' ' VAL . 23.6 t -69.33 -40.17 79.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 109.288 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -63.03 -47.55 82.56 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.496 1.123 . . . . 0.0 109.993 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 4.9 mt-10 -61.05 -27.79 68.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 0.0 110.277 -179.948 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 1.8 tppt? -75.54 -37.47 60.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.547 1.155 . . . . 0.0 109.29 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 8.1 mm-40 -82.55 -13.51 56.47 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 110.329 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -87.65 -28.59 21.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 109.322 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -72.71 -49.15 33.15 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.481 1.113 . . . . 0.0 110.315 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 30.7 t -50.15 -64.06 0.93 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.546 1.154 . . . . 0.0 110.034 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 122' ' ' ILE . . . . . . . . . . . . . 2.2 mt -56.6 -67.69 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.118 . . . . 0.0 109.281 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . 62.36 165.53 0.11 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.151 . . . . 0.0 109.268 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -73.2 121.54 20.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.127 . . . . 0.0 110.271 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -141.13 -55.58 0.49 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.462 1.101 . . . . 0.0 110.005 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . 161.9 173.24 30.32 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.509 1.131 . . . . 0.0 111.011 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 113.47 3.8 Favored 'Trans proline' 0 C--N 1.361 1.193 0 O-C-N 124.509 1.794 . . . . 0.0 110.977 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -106.69 160.37 15.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.55 1.157 . . . . 0.0 110.024 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 1.4 m -161.6 156.55 23.39 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.477 1.111 . . . . 0.0 110.038 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.002 0 O-C-N 124.566 1.166 . . . . 0.0 110.996 -179.967 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.023 0 N-CA-C 111.005 -0.838 . . . . 0.0 111.005 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -142.34 96.3 2.93 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.464 0.743 . . . . 0.0 110.005 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.5 m 63.22 169.38 0.15 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 0.0 110.024 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -107.22 -155.44 19.91 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.519 1.137 . . . . 0.0 111.01 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 92.6 p -149.63 157.44 43.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 0.776 . . . . 0.0 109.959 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -106.66 -55.03 2.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.989 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -75.64 -136.83 0.59 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.558 1.161 . . . . 0.0 110.996 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 8.0 pt20 -145.25 54.12 1.2 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 0.763 . . . . 0.0 110.294 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.406 HD13 ' HA ' ' A' ' 9' ' ' LEU . 4.1 mm? -88.27 158.95 18.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 109.298 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.462 ' CD ' ' OE1' ' A' ' 73' ' ' GLU . 1.6 mtm105 -80.48 54.98 2.17 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 110.306 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . 0.432 ' O ' ' N ' ' A' ' 14' ' ' SER . 4.0 m-20 -81.22 154.85 26.43 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.123 . . . . 0.0 109.305 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' PHE . . . . . 0.716 ' CE1' ' CD2' ' A' ' 74' ' ' LEU . 33.0 t80 -41.27 -53.8 3.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.45 1.094 . . . . 0.0 111.001 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -61.34 -35.05 76.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 110.068 179.952 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . 0.432 ' N ' ' O ' ' A' ' 11' ' ' ASP . 48.6 m -70.4 -37.86 74.56 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.13 . . . . 0.0 110.0 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . 0.696 HD12 HD11 ' A' ' 77' ' ' LEU . 41.5 mt -77.65 -40.59 28.08 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.518 1.136 . . . . 0.0 109.269 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' ILE . . . . . 0.778 HD13 HD11 ' A' ' 96' ' ' LEU . 0.7 OUTLIER -64.32 -68.63 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.142 . . . . 0.0 109.33 -179.985 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' GLN . . . . . 0.404 ' C ' ' O ' ' A' ' 16' ' ' ILE . 4.8 mt-30 -38.2 -53.58 1.44 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.122 . . . . 0.0 110.318 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . 0.417 ' CG2' HD11 ' A' ' 70' ' ' LEU . 53.9 m -55.77 -43.63 76.94 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.548 1.155 . . . . 0.0 110.439 179.949 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . 0.442 ' N ' ' O ' ' A' ' 16' ' ' ILE . 21.4 m -58.84 -61.79 2.36 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 108.291 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 4.9 t -40.95 -60.65 1.14 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.113 . . . . 0.0 110.015 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . 0.403 ' O ' ' C ' ' A' ' 22' ' ' ASN . . . -49.33 -65.04 2.97 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.506 1.128 . . . . 0.0 110.992 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . 0.403 ' C ' ' O ' ' A' ' 21' ' ' GLY . 87.4 m-20 -40.13 -58.9 1.36 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.493 0.761 . . . . 0.0 109.311 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 74.2 mt -39.75 -64.68 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.307 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 3.8 mt-30 -38.3 -62.17 0.61 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.531 1.144 . . . . 0.0 110.273 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -47.84 -55.48 9.65 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.477 1.111 . . . . 0.0 110.287 -179.956 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.773 ' HA ' HG23 ' A' ' 60' ' ' THR . 45.6 mt -43.37 -51.02 1.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 109.311 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -67.77 -35.52 78.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 110.003 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' GLN . . . . . 0.468 ' O ' ' N ' ' A' ' 31' ' ' ALA . 6.7 mt-30 -60.22 -65.79 0.63 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.547 1.154 . . . . 0.0 110.308 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.691 ' HB3' ' OG1' ' A' ' 60' ' ' THR . . . -47.54 -41.59 21.57 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 109.318 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' THR . . . . . 0.954 HG21 ' HB3' ' A' ' 106' ' ' ASN . 2.3 m -60.01 -29.23 68.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 110.411 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.468 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -78.58 -38.44 40.15 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 109.308 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' GLN . . . . . 0.441 ' HB3' HD13 ' A' ' 56' ' ' LEU . 0.7 OUTLIER -61.82 -37.36 84.16 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.112 . . . . 0.0 110.264 -179.964 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.615 HD12 ' O ' ' A' ' 29' ' ' ALA . 2.7 mt -67.9 -44.95 84.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.486 1.116 . . . . 0.0 109.284 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . 0.478 ' HD2' HG21 ' A' ' 110' ' ' VAL . 10.9 mttt -69.27 -28.31 66.19 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.466 1.104 . . . . 0.0 109.306 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 50.0 t-20 -81.35 -40.9 22.83 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 109.302 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.587 HD23 ' NE2' ' A' ' 39' ' ' GLN . 39.6 mt -77.73 -13.2 59.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 0.0 109.292 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . 0.591 ' CE ' HG22 ' A' ' 33' ' ' ILE . 3.3 ttm -63.05 -69.35 0.27 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.439 1.087 . . . . 0.0 110.966 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -50.35 -36.77 33.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.457 1.098 . . . . 0.0 109.97 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.587 ' NE2' HD23 ' A' ' 36' ' ' LEU . 66.4 mt-30 -50.13 -47.19 54.19 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.524 1.14 . . . . 0.0 110.317 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 1.05 HD11 HD11 ' A' ' 53' ' ' LEU . 2.4 mt -58.13 -22.3 50.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.0 109.282 -179.952 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -90.48 72.16 1.99 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.449 1.093 . . . . 0.0 110.989 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 12.3 p -150.39 -173.05 4.34 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.496 0.763 . . . . 0.0 110.398 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.32 123.86 21.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.302 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 79.29 -178.91 0.1 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.468 1.105 . . . . 0.0 110.282 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 3.6 m-20 -108.93 173.36 6.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.114 . . . . 0.0 109.309 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 63.9 p -147.85 122.26 9.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 0.0 109.957 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 1.7 m -87.32 -52.51 5.35 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.48 1.112 . . . . 0.0 110.011 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 3.2 mmmt -51.27 -22.52 2.8 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.51 1.131 . . . . 0.0 109.34 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.478 HD22 ' HG ' ' A' ' 40' ' ' LEU . 0.0 OUTLIER -74.51 -69.88 0.43 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 0.0 109.302 179.963 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 19.5 mt-30 -41.31 -57.35 2.17 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.142 . . . . 0.0 110.309 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 51' ' ' GLU . . . . . 0.434 ' HG3' ' N ' ' A' ' 52' ' ' ASN . 0.5 OUTLIER -46.29 -34.58 4.6 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.145 . . . . 0.0 110.316 179.98 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 52' ' ' ASN . . . . . 0.459 ' N ' ' O ' ' A' ' 49' ' ' LEU . 5.0 t-20 -67.91 -44.81 76.07 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.458 1.098 . . . . 0.0 109.318 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 53' ' ' LEU . . . . . 1.05 HD11 HD11 ' A' ' 40' ' ' LEU . 66.3 mt -47.09 -60.32 2.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.44 1.088 . . . . 0.0 109.297 179.964 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 54' ' ' GLN . . . . . 0.459 ' O ' ' N ' ' A' ' 57' ' ' GLN . 0.2 OUTLIER -54.94 -67.09 0.3 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.437 1.086 . . . . 0.0 110.255 -179.969 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -39.18 -32.58 0.1 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 0.0 110.261 -179.942 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.441 HD13 ' HB3' ' A' ' 32' ' ' GLN . 8.0 mt -77.09 -50.25 13.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 0.0 109.273 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 57' ' ' GLN . . . . . 0.478 HE22 HG11 ' A' ' 114' ' ' VAL . 73.0 mt-30 -53.32 -56.15 18.97 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.526 1.141 . . . . 0.0 110.289 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 76.6 t60 -48.58 -54.17 15.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 109.606 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -40.73 -55.44 2.4 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 0.0 109.987 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 60' ' ' THR . . . . . 0.773 HG23 ' HA ' ' A' ' 26' ' ' ILE . 55.0 m -66.83 -45.88 76.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.453 1.096 . . . . 0.0 110.385 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 2.1 t-20 -43.97 -51.95 7.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 109.323 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 62' ' ' GLN . . . . . 0.413 ' O ' ' C ' ' A' ' 63' ' ' LEU . 9.8 mm-40 -60.95 -61.6 2.46 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.493 1.121 . . . . 0.0 110.265 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 63' ' ' LEU . . . . . 0.413 ' C ' ' O ' ' A' ' 62' ' ' GLN . 9.9 mt -39.26 -58.84 1.13 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.54 1.15 . . . . 0.0 109.335 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -43.59 -53.7 5.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -46.4 -49.05 18.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 109.3 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -68.41 -46.69 69.27 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 0.0 110.313 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 67' ' ' THR . . . . . 0.472 HG21 ' HD1' ' A' ' 100' ' ' PHE . 1.3 m -46.99 -57.65 4.79 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 110.41 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 25.4 t-20 -53.23 -48.76 67.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.099 . . . . 0.0 109.29 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 1.1 mt-10 -56.95 -44.96 83.08 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 110.291 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.417 HD11 ' CG2' ' A' ' 18' ' ' THR . 45.5 mt -61.56 -47.53 85.11 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.117 . . . . 0.0 109.311 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 71' ' ' LEU . . . . . 0.401 HD13 ' SD ' ' A' ' 97' ' ' MET . 63.5 mt -55.21 -31.82 61.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.144 . . . . 0.0 109.26 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 19.8 mtpt -67.4 -46.78 72.23 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.528 1.143 . . . . 0.0 109.309 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 73' ' ' GLU . . . . . 0.687 ' HB2' HD13 ' A' ' 15' ' ' ILE . 14.1 mt-10 -58.15 -45.01 88.15 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 0.0 110.34 179.941 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 74' ' ' LEU . . . . . 0.72 HD11 HG12 ' A' ' 16' ' ' ILE . 0.8 OUTLIER -47.99 -65.62 0.54 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 0.0 109.329 -179.997 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -59.06 -19.74 46.57 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.51 1.131 . . . . 0.0 110.989 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -73.93 -44.99 53.23 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 0.766 . . . . 0.0 109.947 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . 0.696 HD11 HD12 ' A' ' 15' ' ' ILE . 67.0 mt -41.86 154.07 0.26 Allowed Pre-proline 0 C--N 1.324 -0.53 0 O-C-N 124.536 1.147 . . . . 0.0 109.275 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -165.27 0.27 Allowed 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.467 1.772 . . . . 0.0 111.041 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.2 mt -127.15 144.52 50.85 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.138 . . . . 0.0 109.247 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 80' ' ' PRO . . . . . 0.425 ' C ' ' N ' ' A' ' 82' ' ' SER . 18.2 Cg_endo -75.11 138.01 22.23 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.474 1.776 . . . . 0.0 110.966 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 1.6 mp -45.93 -25.5 0.55 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.106 . . . . 0.0 109.322 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 82' ' ' SER . . . . . 0.44 ' O ' ' NE2' ' A' ' 86' ' ' GLN . 0.5 OUTLIER -94.74 153.65 17.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 110.017 179.984 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 83' ' ' THR . . . . . 0.438 ' O ' ' N ' ' A' ' 86' ' ' GLN . 11.3 m -87.59 -42.25 12.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 110.362 -179.956 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -43.77 -29.79 0.57 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.129 . . . . 0.0 109.942 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 11.2 mm-40 -89.48 -36.14 15.57 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.524 1.14 . . . . 0.0 110.296 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 86' ' ' GLN . . . . . 0.44 ' NE2' ' O ' ' A' ' 82' ' ' SER . 47.1 mt-30 -53.88 -46.4 71.32 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.436 1.085 . . . . 0.0 110.257 -179.95 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -65.03 -57.01 9.77 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.55 1.156 . . . . 0.0 110.248 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 70.4 mm-40 -50.39 -23.89 2.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 110.31 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 89' ' ' GLN . . . . . 0.481 ' OE1' ' CE1' ' A' ' 12' ' ' PHE . 1.4 tt0 -80.19 -64.66 1.14 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.545 1.153 . . . . 0.0 110.331 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 17.6 ptp180 -58.58 -33.9 70.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 110.261 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 59.6 mt -57.8 -54.43 47.02 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.468 1.105 . . . . 0.0 109.29 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 21.7 mm100 -58.55 -42.52 88.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 110.258 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -63.56 -48.46 77.33 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.451 1.094 . . . . 0.0 109.306 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 13.5 mm-40 -48.93 -35.76 15.76 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.132 . . . . 0.0 110.295 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -80.52 -44.03 19.78 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.103 . . . . 0.0 110.349 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 96' ' ' LEU . . . . . 0.778 HD11 HD13 ' A' ' 16' ' ' ILE . 51.2 mt -51.66 -55.48 19.16 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.113 . . . . 0.0 109.286 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 97' ' ' MET . . . . . 0.401 ' SD ' HD13 ' A' ' 71' ' ' LEU . 58.4 mmm -48.59 -52.7 21.62 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.534 1.146 . . . . 0.0 110.989 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 98' ' ' ASN . . . . . 0.401 ' O ' ' C ' ' A' ' 99' ' ' ASP . 0.3 OUTLIER -63.9 -58.2 7.5 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 109.29 179.978 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 99' ' ' ASP . . . . . 0.401 ' C ' ' O ' ' A' ' 98' ' ' ASN . 29.6 m-20 -39.97 -56.5 1.82 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.456 1.098 . . . . 0.0 109.287 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 100' ' ' PHE . . . . . 0.472 ' HD1' HG21 ' A' ' 67' ' ' THR . 10.6 t80 -53.38 -59.62 4.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.133 . . . . 0.0 110.988 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . 0.543 ' O ' ' N ' ' A' ' 105' ' ' ASN . 0.0 OUTLIER -40.34 -69.69 0.12 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.526 1.141 . . . . 0.0 110.008 -179.983 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 102' ' ' ALA . . . . . 0.461 ' C ' ' O ' ' A' ' 101' ' ' SER . . . -36.15 -41.76 0.27 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 109.32 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . 0.423 ' HB3' ' O ' ' A' ' 100' ' ' PHE . . . -75.27 -50.75 15.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.12 . . . . 0.0 109.302 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . 0.725 HD13 ' N ' ' A' ' 105' ' ' ASN . 0.2 OUTLIER -57.92 -56.05 26.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.123 . . . . 0.0 109.334 179.967 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 105' ' ' ASN . . . . . 0.725 ' N ' HD13 ' A' ' 104' ' ' LEU . 6.1 t-20 -46.72 -44.1 18.5 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.485 1.116 . . . . 0.0 109.319 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 106' ' ' ASN . . . . . 0.954 ' HB3' HG21 ' A' ' 30' ' ' THR . 1.1 m-20 -51.73 -54.34 29.53 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.569 1.168 . . . . 0.0 109.27 -179.942 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 107' ' ' PHE . . . . . . . . . . . . . 7.9 t80 -57.9 -38.9 76.67 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 111.012 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 108' ' ' GLN . . . . . 0.418 HE21 HD11 ' A' ' 104' ' ' LEU . 4.2 mm-40 -61.03 -57.0 14.48 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.488 1.117 . . . . 0.0 110.324 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -57.93 -21.08 42.02 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 109.335 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 110' ' ' VAL . . . . . 0.799 ' O ' HG23 ' A' ' 114' ' ' VAL . 37.5 t -88.6 -27.55 5.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.484 1.115 . . . . 0.0 109.283 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 111' ' ' GLN . . . . . 0.41 ' HG2' ' N ' ' A' ' 112' ' ' ARG . 1.7 pt20 -71.78 -34.7 69.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.14 . . . . 0.0 110.301 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 112' ' ' ARG . . . . . 0.41 ' N ' ' HG2' ' A' ' 111' ' ' GLN . 0.4 OUTLIER -80.08 -31.97 39.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 0.0 110.332 -179.979 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -76.51 -28.88 56.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.449 1.093 . . . . 0.0 110.281 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 114' ' ' VAL . . . . . 0.799 HG23 ' O ' ' A' ' 110' ' ' VAL . 25.0 t -71.57 -40.59 71.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 109.32 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 8.7 m -62.67 -51.53 66.86 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 110.026 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 31.2 mt-10 -54.33 -28.26 41.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.53 1.144 . . . . 0.0 110.276 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -71.33 -48.11 52.44 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.497 1.123 . . . . 0.0 109.302 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 5.8 mm-40 -72.02 -13.82 61.71 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 110.294 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 28.2 mtpt -85.1 -41.4 15.76 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.104 . . . . 0.0 109.332 179.959 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -62.08 -37.93 86.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.475 1.11 . . . . 0.0 110.293 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 14.3 t -57.12 -64.48 0.87 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 110.04 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 122' ' ' ILE . . . . . . . . . . . . . 2.1 mt -62.98 -67.99 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.472 1.107 . . . . 0.0 109.296 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . 53.66 179.88 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.116 . . . . 0.0 109.252 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -144.44 -58.72 0.37 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.505 1.128 . . . . 0.0 110.27 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -153.09 82.1 1.2 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.552 1.158 . . . . 0.0 110.006 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . -172.86 174.68 45.86 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.482 1.114 . . . . 0.0 111.034 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 163.89 34.32 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.47 1.774 . . . . 0.0 110.977 -179.938 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 25.2 p -117.2 168.41 10.33 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.13 . . . . 0.0 109.997 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 30.2 t -163.95 109.98 1.07 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 109.946 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.966 0 O-C-N 124.464 1.103 . . . . 0.0 110.991 179.963 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.009 0 N-CA-C 110.971 -0.852 . . . . 0.0 110.971 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 29.4 t -129.97 111.44 12.53 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 0.784 . . . . 0.0 110.018 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 12.9 m 56.4 105.26 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.503 1.127 . . . . 0.0 109.993 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -81.83 58.72 4.9 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.552 1.158 . . . . 0.0 110.994 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 22.8 m -142.02 175.52 9.67 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 0.767 . . . . 0.0 110.029 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 68.5 p -42.05 141.88 0.81 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 110.042 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 147.61 114.09 0.78 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.47 1.106 . . . . 0.0 111.05 -179.947 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 1.4 tt0 56.44 166.27 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 0.777 . . . . 0.0 110.284 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 2.5 mp -97.41 153.28 18.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.421 1.076 . . . . 0.0 109.332 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.454 ' HB3' ' CG1' ' A' ' 15' ' ' ILE . 2.1 mtt180 54.17 93.89 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.13 . . . . 0.0 110.266 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . 0.438 ' O ' ' N ' ' A' ' 14' ' ' SER . 27.0 t70 -72.62 150.76 42.76 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.512 1.133 . . . . 0.0 109.356 179.936 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' PHE . . . . . 0.702 ' CE2' ' CD2' ' A' ' 74' ' ' LEU . 31.9 t80 -45.36 -48.6 13.36 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.485 1.115 . . . . 0.0 111.0 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.77 -25.33 66.43 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.505 1.128 . . . . 0.0 109.98 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . 0.438 ' N ' ' O ' ' A' ' 11' ' ' ASP . 64.5 m -78.65 -32.9 47.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 109.983 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . 0.732 HD13 ' HB2' ' A' ' 73' ' ' GLU . 58.8 mt -81.85 -39.25 16.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.461 1.101 . . . . 0.0 109.274 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' ILE . . . . . 0.662 HG12 HD11 ' A' ' 74' ' ' LEU . 0.8 OUTLIER -65.16 -68.28 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.279 -179.981 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 2.2 mt-30 -38.88 -55.88 1.46 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 110.262 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 62.4 m -52.95 -41.43 64.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.442 1.089 . . . . 0.0 110.387 -179.986 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . 0.448 ' N ' ' O ' ' A' ' 16' ' ' ILE . 24.7 m -64.25 -61.25 2.36 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.441 1.088 . . . . 0.0 108.282 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 23.1 t -38.96 -50.97 1.79 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 110.014 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . 0.401 ' O ' ' C ' ' A' ' 22' ' ' ASN . . . -60.04 -65.17 3.56 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.482 1.114 . . . . 0.0 111.033 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . 0.413 ' O ' ' C ' ' A' ' 23' ' ' ILE . 17.5 m-20 -40.58 -57.79 1.76 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 0.781 . . . . 0.0 109.321 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . 0.413 ' C ' ' O ' ' A' ' 22' ' ' ASN . 48.0 mt -39.54 -61.99 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 0.0 109.263 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 55.0 mt-30 -43.49 -60.81 1.58 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 0.0 110.288 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -46.6 -55.28 7.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.518 1.136 . . . . 0.0 110.347 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.698 ' HA ' HG23 ' A' ' 60' ' ' THR . 89.8 mt -45.87 -49.49 4.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 109.31 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -68.39 -33.14 73.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.144 . . . . 0.0 110.012 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' GLN . . . . . 0.418 ' O ' ' N ' ' A' ' 31' ' ' ALA . 7.2 mt-30 -63.87 -66.03 0.6 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 110.277 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.51 ' O ' HD12 ' A' ' 33' ' ' ILE . . . -47.8 -41.14 22.88 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.475 1.109 . . . . 0.0 109.296 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' THR . . . . . 0.971 HG21 ' HB3' ' A' ' 106' ' ' ASN . 1.7 m -59.44 -29.76 68.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 110.434 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.418 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -77.43 -39.99 45.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.454 1.096 . . . . 0.0 109.296 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' GLN . . . . . 0.772 ' HB3' HD13 ' A' ' 56' ' ' LEU . 0.3 OUTLIER -60.1 -39.45 86.19 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.531 1.144 . . . . 0.0 110.301 -179.976 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.569 HG22 ' CE ' ' A' ' 37' ' ' MET . 2.9 mt -62.4 -46.02 97.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.558 1.161 . . . . 0.0 109.324 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . 0.844 ' HE2' HG22 ' A' ' 110' ' ' VAL . 17.0 mttm -67.78 -43.77 78.96 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 109.276 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 68.0 m-20 -64.81 -35.87 82.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.798 HD23 ' NE2' ' A' ' 39' ' ' GLN . 58.8 mt -81.37 -13.02 58.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 109.263 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . 0.569 ' CE ' HG22 ' A' ' 33' ' ' ILE . 4.6 ttm -78.11 -32.87 50.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 111.023 179.953 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 22.8 t -76.89 -35.91 57.08 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.108 . . . . 0.0 109.986 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.798 ' NE2' HD23 ' A' ' 36' ' ' LEU . 1.9 pt20 -73.68 -39.18 64.59 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.436 1.085 . . . . 0.0 110.253 -179.957 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 0.881 ' CD2' HD11 ' A' ' 53' ' ' LEU . 0.8 OUTLIER -86.68 -13.84 44.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 0.0 109.269 -179.977 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -101.31 55.08 0.78 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.521 1.138 . . . . 0.0 111.013 179.97 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -174.58 -39.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 0.775 . . . . 0.0 110.357 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -88.15 168.19 12.99 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.118 . . . . 0.0 109.308 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 4.0 mp0 -45.98 -81.6 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.525 1.141 . . . . 0.0 110.29 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -177.71 173.85 1.56 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.544 1.152 . . . . 0.0 109.295 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 172.1 110.71 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.133 . . . . 0.0 110.029 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -50.69 -33.57 23.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 110.035 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 10.3 tptp -43.49 -42.56 4.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 0.0 109.307 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.662 HD23 ' N ' ' A' ' 49' ' ' LEU . 0.2 OUTLIER -78.55 -63.18 1.47 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 1.138 . . . . 0.0 109.308 -179.999 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 50' ' ' GLN . . . . . 0.578 ' HA ' HD12 ' A' ' 53' ' ' LEU . 2.8 mt-30 -38.76 -35.36 0.19 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 0.0 110.275 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -72.49 -48.78 37.93 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 0.0 110.305 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 52' ' ' ASN . . . . . 0.446 ' N ' ' O ' ' A' ' 49' ' ' LEU . 7.0 t-20 -49.88 -35.94 25.31 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.487 1.117 . . . . 0.0 109.334 179.951 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 53' ' ' LEU . . . . . 0.881 HD11 ' CD2' ' A' ' 40' ' ' LEU . 17.8 mt -63.64 -67.08 0.46 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.104 . . . . 0.0 109.303 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -41.34 -51.63 3.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.549 1.155 . . . . 0.0 110.303 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -54.61 -53.0 60.45 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.473 1.108 . . . . 0.0 110.316 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.772 HD13 ' HB3' ' A' ' 32' ' ' GLN . 6.3 mt -61.57 -38.33 87.1 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.524 1.14 . . . . 0.0 109.311 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 57' ' ' GLN . . . . . 0.617 HE22 HG11 ' A' ' 114' ' ' VAL . 60.2 mt-30 -59.57 -68.32 0.29 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.462 1.101 . . . . 0.0 110.332 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 74.2 t60 -46.93 -50.85 18.2 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.556 1.16 . . . . 0.0 109.581 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 19.5 t -41.34 -43.83 2.6 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.527 1.142 . . . . 0.0 109.987 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 60' ' ' THR . . . . . 0.698 HG23 ' HA ' ' A' ' 26' ' ' ILE . 99.5 m -74.44 -42.13 59.66 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.121 . . . . 0.0 110.369 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 11.4 t-20 -47.93 -53.86 14.59 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.273 -179.939 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 62' ' ' GLN . . . . . 0.415 ' O ' ' C ' ' A' ' 63' ' ' LEU . 12.9 mm-40 -57.0 -61.95 2.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.108 . . . . 0.0 110.296 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 63' ' ' LEU . . . . . 0.415 ' C ' ' O ' ' A' ' 62' ' ' GLN . 11.0 mt -39.2 -62.71 0.62 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.537 1.148 . . . . 0.0 109.269 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -42.13 -56.48 2.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.446 1.091 . . . . 0.0 109.265 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -41.03 -57.13 2.11 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.101 . . . . 0.0 109.274 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 2.1 mt-10 -63.65 -45.09 91.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.483 1.115 . . . . 0.0 110.314 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 2.9 m -47.65 -58.14 4.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 110.382 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 9.7 t-20 -53.0 -49.56 65.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 109.33 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -55.74 -49.44 73.06 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.431 1.082 . . . . 0.0 110.255 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.448 HD21 ' NH1' ' A' ' 10' ' ' ARG . 39.9 mt -54.84 -44.56 74.06 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 0.0 109.352 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 36.6 mt -56.24 -42.1 76.8 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.109 . . . . 0.0 109.282 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -58.23 -45.65 87.33 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.5 1.125 . . . . 0.0 109.315 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 73' ' ' GLU . . . . . 0.732 ' HB2' HD13 ' A' ' 15' ' ' ILE . 9.3 mt-10 -59.28 -46.89 87.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.502 1.127 . . . . 0.0 110.339 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 74' ' ' LEU . . . . . 0.702 ' CD2' ' CE2' ' A' ' 12' ' ' PHE . 0.8 OUTLIER -43.23 -68.86 0.16 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.512 1.132 . . . . 0.0 109.253 179.992 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -57.13 -26.66 56.31 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.484 1.115 . . . . 0.0 110.976 -179.939 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -64.05 -39.53 94.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 0.756 . . . . 0.0 109.967 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . 0.71 HD11 HD12 ' A' ' 15' ' ' ILE . 63.1 mt -52.19 152.79 5.49 Favored Pre-proline 0 C--N 1.324 -0.516 0 O-C-N 124.5 1.125 . . . . 0.0 109.31 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.05 -167.16 0.4 Allowed 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.441 1.758 . . . . 0.0 110.982 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 79' ' ' LEU . . . . . 0.401 ' HA ' ' HD3' ' A' ' 80' ' ' PRO . 1.4 mt -130.09 146.4 61.33 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.3 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 80' ' ' PRO . . . . . 0.401 ' HD3' ' HA ' ' A' ' 79' ' ' LEU . 18.3 Cg_endo -75.01 166.12 29.87 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.551 1.817 . . . . 0.0 110.986 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -70.19 -31.58 69.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.142 . . . . 0.0 109.265 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -84.84 142.04 30.03 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 110.058 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 66.2 m -79.61 -42.84 24.09 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.534 1.146 . . . . 0.0 110.397 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -43.8 -35.32 1.85 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 110.007 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 62.4 mm-40 -79.86 -43.91 21.43 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.478 1.111 . . . . 0.0 110.294 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 52.8 mt-30 -48.19 -43.13 31.51 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.474 1.109 . . . . 0.0 110.307 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 87' ' ' ARG . . . . . 0.424 ' C ' ' N ' ' A' ' 89' ' ' GLN . 0.0 OUTLIER -67.21 -63.86 0.97 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.548 1.155 . . . . 0.0 110.284 -179.979 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 27.5 mm-40 -42.14 -27.57 0.14 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.322 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 89' ' ' GLN . . . . . 0.424 ' N ' ' C ' ' A' ' 87' ' ' ARG . 6.7 mt-30 -80.15 -65.17 1.04 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.453 1.095 . . . . 0.0 110.302 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 14.1 ptt180 -53.79 -32.14 51.48 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 0.0 110.293 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 68.7 mt -57.46 -44.11 84.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.515 1.135 . . . . 0.0 109.307 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -67.62 -46.52 72.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 110.303 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 93' ' ' LYS . . . . . 0.526 ' HG3' HD22 ' A' ' 74' ' ' LEU . 0.3 OUTLIER -54.78 -60.35 3.48 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.527 1.142 . . . . 0.0 109.309 179.989 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 4.7 mm-40 -41.71 -44.83 3.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 110.273 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 2.1 ttp85 -69.85 -48.65 58.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.477 1.11 . . . . 0.0 110.324 -179.976 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 96' ' ' LEU . . . . . 0.628 ' CD1' HD11 ' A' ' 74' ' ' LEU . 28.3 mt -47.53 -42.39 23.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.455 1.097 . . . . 0.0 109.3 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -61.84 -58.42 8.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 110.965 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 98' ' ' ASN . . . . . 0.409 ' O ' ' C ' ' A' ' 99' ' ' ASP . 0.3 OUTLIER -58.83 -61.58 2.52 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.522 1.139 . . . . 0.0 109.333 179.99 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 99' ' ' ASP . . . . . 0.409 ' C ' ' O ' ' A' ' 98' ' ' ASN . 0.6 OUTLIER -39.69 -57.7 1.47 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 -179.987 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 100' ' ' PHE . . . . . 0.466 ' O ' ' HB3' ' A' ' 103' ' ' ALA . 9.3 t80 -51.01 -57.08 9.53 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.144 . . . . 0.0 110.991 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . 0.542 ' O ' ' N ' ' A' ' 105' ' ' ASN . 0.0 OUTLIER -43.51 -69.39 0.14 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 110.022 179.938 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 102' ' ' ALA . . . . . 0.452 ' C ' ' O ' ' A' ' 101' ' ' SER . . . -36.96 -38.23 0.18 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.51 1.131 . . . . 0.0 109.293 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . 0.466 ' HB3' ' O ' ' A' ' 100' ' ' PHE . . . -77.36 -50.42 12.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.12 . . . . 0.0 109.259 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . 0.734 HD13 ' N ' ' A' ' 105' ' ' ASN . 0.2 OUTLIER -61.51 -56.52 19.11 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 109.313 179.989 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 105' ' ' ASN . . . . . 0.734 ' N ' HD13 ' A' ' 104' ' ' LEU . 2.1 t-20 -45.81 -44.46 14.11 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.102 . . . . 0.0 109.246 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 106' ' ' ASN . . . . . 0.971 ' HB3' HG21 ' A' ' 30' ' ' THR . 1.7 m-20 -52.81 -53.12 53.01 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.521 1.138 . . . . 0.0 109.316 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 107' ' ' PHE . . . . . 0.402 ' O ' ' N ' ' A' ' 111' ' ' GLN . 9.7 t80 -57.36 -40.26 77.71 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.515 1.134 . . . . 0.0 111.015 179.944 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 2.6 mt-30 -59.63 -59.64 5.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 0.0 110.303 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -54.72 -22.1 12.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 109.298 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 110' ' ' VAL . . . . . 0.844 HG22 ' HE2' ' A' ' 34' ' ' LYS . 43.6 t -87.05 -34.75 7.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.257 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 111' ' ' GLN . . . . . 0.402 ' N ' ' O ' ' A' ' 107' ' ' PHE . 1.3 pt20 -62.6 -37.62 86.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.107 . . . . 0.0 110.33 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.24 -52.09 31.22 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 110.273 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -55.21 -41.68 72.32 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.449 1.093 . . . . 0.0 110.272 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 114' ' ' VAL . . . . . 0.825 HG23 ' O ' ' A' ' 110' ' ' VAL . 75.0 t -58.9 -42.98 87.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.554 1.159 . . . . 0.0 109.311 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 23.3 m -58.13 -54.28 48.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 110.02 179.97 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -50.36 -42.15 52.8 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.504 1.127 . . . . 0.0 110.309 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 2.3 mmpt? -59.7 -53.25 60.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 0.0 109.353 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 118' ' ' GLU . . . . . 0.505 ' O ' HD12 ' A' ' 122' ' ' ILE . 3.4 mm-40 -65.21 -12.23 49.12 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.52 1.137 . . . . 0.0 110.314 179.952 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 13.0 tttm -86.67 -46.0 10.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 109.335 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -62.91 -34.41 77.38 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.488 1.118 . . . . 0.0 110.352 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -54.34 -61.44 2.3 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.146 . . . . 0.0 109.993 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 122' ' ' ILE . . . . . 0.505 HD12 ' O ' ' A' ' 118' ' ' GLU . 2.9 mp -73.85 -63.23 1.06 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.5 1.125 . . . . 0.0 109.296 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . 65.18 -177.79 0.18 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.284 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -50.15 170.91 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 110.311 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 73.3 m 64.2 70.24 0.51 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 109.998 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . 157.79 90.83 0.08 OUTLIER Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.481 1.113 . . . . 0.0 111.037 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 93.55 0.96 Allowed 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.453 1.764 . . . . 0.0 110.997 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 23.3 t 44.79 88.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 0.0 110.003 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 74.64 167.14 0.29 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 109.951 179.928 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.998 0 O-C-N 124.519 1.137 . . . . 0.0 111.002 179.992 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.97 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.6 t 56.35 75.65 0.33 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.521 0.777 . . . . 0.0 109.993 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 4.8 t -108.31 160.52 15.79 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.465 1.103 . . . . 0.0 109.995 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -123.88 112.41 1.84 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.484 1.115 . . . . 0.0 110.99 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.8 t -133.21 165.08 25.63 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.474 0.749 . . . . 0.0 110.007 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 2.7 p -136.91 -58.1 0.72 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.124 . . . . 0.0 109.991 179.949 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -159.76 -103.94 0.19 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.488 1.118 . . . . 0.0 110.975 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 8.8 tt0 66.24 167.75 0.21 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.519 0.776 . . . . 0.0 110.311 -179.943 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.2 mm? -87.53 112.88 22.7 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 0.0 109.263 -179.966 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.511 ' O ' HD11 ' A' ' 15' ' ' ILE . 4.3 mtt-85 47.99 67.12 0.88 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.541 1.151 . . . . 0.0 110.265 179.956 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . 0.42 ' O ' ' N ' ' A' ' 14' ' ' SER . 8.7 t0 -79.95 156.09 27.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.144 . . . . 0.0 109.295 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' PHE . . . . . 0.571 ' CD2' ' CD2' ' A' ' 74' ' ' LEU . 28.4 t80 -44.4 -47.02 9.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.538 1.149 . . . . 0.0 110.972 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -67.74 -31.42 71.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 110.01 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . 0.42 ' N ' ' O ' ' A' ' 11' ' ' ASP . 38.2 m -75.41 -38.57 59.77 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 109.987 -179.956 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . 0.585 HD12 HD11 ' A' ' 77' ' ' LEU . 40.0 mt -73.6 -46.95 46.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 0.0 109.316 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' ILE . . . . . 0.613 HG12 HD11 ' A' ' 74' ' ' LEU . 0.4 OUTLIER -51.41 -66.3 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.437 1.086 . . . . 0.0 109.277 -179.996 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -38.49 -51.1 1.58 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.499 1.124 . . . . 0.0 110.327 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 96.3 m -58.85 -47.66 84.08 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 0.0 110.365 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 34.2 m -50.87 -54.56 22.91 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.498 1.123 . . . . 0.0 108.305 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 1.3 t -48.73 -57.52 6.19 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.474 1.109 . . . . 0.0 110.018 179.962 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -48.08 -63.21 3.74 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.511 1.132 . . . . 0.0 110.977 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 30.8 m-20 -42.21 -58.49 2.13 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 0.78 . . . . 0.0 109.305 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 63.5 mt -40.37 -61.39 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.143 . . . . 0.0 109.309 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 7.6 mm100 -42.12 -61.9 1.05 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 110.33 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' ARG . . . . . . . . . . . . . 1.8 mpt_? -45.26 -56.34 4.95 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 110.343 179.927 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.736 ' HA ' HG23 ' A' ' 60' ' ' THR . 43.5 mt -44.3 -52.3 1.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 0.0 109.281 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 3.0 t -66.35 -35.21 79.78 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.128 . . . . 0.0 110.013 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' GLN . . . . . 0.436 ' O ' ' N ' ' A' ' 31' ' ' ALA . 12.6 mt-30 -62.98 -66.14 0.58 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 110.284 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.481 ' HB3' ' OG1' ' A' ' 60' ' ' THR . . . -46.72 -42.8 17.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 0.0 109.322 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' THR . . . . . 0.739 HG21 ' HB3' ' A' ' 106' ' ' ASN . 2.0 m -57.47 -31.31 65.83 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.486 1.116 . . . . 0.0 110.418 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -76.27 -40.53 51.51 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.459 1.099 . . . . 0.0 109.315 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' GLN . . . . . 0.474 ' HB2' HD22 ' A' ' 56' ' ' LEU . 0.3 OUTLIER -60.34 -40.91 92.35 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 0.0 110.329 179.993 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.985 HG22 ' HE1' ' A' ' 37' ' ' MET . 4.0 mt -61.62 -47.49 93.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.145 . . . . 0.0 109.327 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . 0.727 ' HE2' HG22 ' A' ' 110' ' ' VAL . 19.7 mttm -64.91 -37.6 88.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.469 1.105 . . . . 0.0 109.305 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -71.61 -34.19 69.63 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 109.282 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.659 HD13 ' HB3' ' A' ' 52' ' ' ASN . 30.5 mt -83.35 -24.35 32.11 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.51 1.131 . . . . 0.0 109.25 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . 0.985 ' HE1' HG22 ' A' ' 33' ' ' ILE . 1.0 OUTLIER -58.15 -48.41 80.36 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.521 1.138 . . . . 0.0 110.957 -179.956 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -70.35 -25.75 63.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 0.0 109.975 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 30.6 mt-30 -64.15 -21.26 66.48 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 0.0 110.267 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 13.0 mt -60.16 -59.42 5.45 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.477 1.11 . . . . 0.0 109.298 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -76.77 66.35 2.77 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.508 1.13 . . . . 0.0 111.043 179.957 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -171.04 155.76 4.58 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 0.768 . . . . 0.0 110.367 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 62.61 -176.54 0.14 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.47 1.106 . . . . 0.0 109.286 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -69.85 -69.63 0.34 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.469 1.106 . . . . 0.0 110.293 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 12.7 m-20 -108.75 178.67 4.41 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.299 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . 0.742 ' CB ' HD23 ' A' ' 49' ' ' LEU . 2.0 p -162.72 64.36 0.2 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.487 1.117 . . . . 0.0 110.046 179.956 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -88.0 -52.2 5.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.988 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -45.92 -56.95 4.79 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 109.35 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.744 ' N ' HD13 ' A' ' 49' ' ' LEU . 0.0 OUTLIER -49.02 -64.27 0.86 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 109.343 179.959 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 50' ' ' GLN . . . . . 0.805 ' HA ' HD12 ' A' ' 53' ' ' LEU . 0.4 OUTLIER -36.08 -61.81 0.47 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.516 1.135 . . . . 0.0 110.333 179.974 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 3.7 mt-10 -51.16 -42.96 61.14 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 110.302 -180.0 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 52' ' ' ASN . . . . . 0.659 ' HB3' HD13 ' A' ' 36' ' ' LEU . 8.7 t-20 -57.18 -48.41 78.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.454 1.096 . . . . 0.0 109.305 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 53' ' ' LEU . . . . . 0.805 HD12 ' HA ' ' A' ' 50' ' ' GLN . 18.8 mt -46.02 -62.95 1.11 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.544 1.153 . . . . 0.0 109.28 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 16.8 mt-30 -49.8 -65.21 0.6 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.558 1.161 . . . . 0.0 110.333 -179.968 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -42.76 -53.07 4.73 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.565 1.165 . . . . 0.0 110.278 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.543 ' CD1' ' CD1' ' A' ' 36' ' ' LEU . 3.6 mt -54.07 -58.56 6.88 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 0.0 109.298 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 62.1 mt-30 -46.57 -62.12 1.51 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.142 . . . . 0.0 110.342 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -47.5 -57.32 5.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 109.56 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -39.28 -45.28 1.38 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.537 1.148 . . . . 0.0 109.965 -179.934 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 60' ' ' THR . . . . . 0.736 HG23 ' HA ' ' A' ' 26' ' ' ILE . 98.7 m -72.08 -46.21 57.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.556 1.16 . . . . 0.0 110.41 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -44.1 -53.4 6.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.475 1.11 . . . . 0.0 109.289 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 62' ' ' GLN . . . . . 0.422 ' O ' ' C ' ' A' ' 63' ' ' LEU . 1.4 mt-30 -59.39 -59.97 4.6 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.438 1.086 . . . . 0.0 110.282 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 63' ' ' LEU . . . . . 0.422 ' C ' ' O ' ' A' ' 62' ' ' GLN . 9.5 mt -38.32 -60.33 0.79 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.494 1.121 . . . . 0.0 109.271 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -42.81 -60.68 1.5 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 109.342 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -42.96 -51.44 5.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 0.0 109.303 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -58.51 -48.84 79.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.522 1.139 . . . . 0.0 110.274 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 1.6 m -53.57 -53.14 55.96 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 0.0 110.386 -179.966 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 23.0 t30 -56.94 -41.8 78.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 0.0 109.34 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 19.4 mm-40 -61.51 -40.29 94.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.517 1.135 . . . . 0.0 110.303 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.434 HD22 HG23 ' A' ' 15' ' ' ILE . 76.5 mt -70.08 -48.63 56.95 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 109.275 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 71' ' ' LEU . . . . . 0.918 HD13 ' SD ' ' A' ' 97' ' ' MET . 87.7 mt -53.62 -20.92 5.81 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 6.2 mtpp -88.21 -37.79 15.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.108 . . . . 0.0 109.303 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 73' ' ' GLU . . . . . 0.572 ' HG3' HD13 ' A' ' 15' ' ' ILE . 5.7 pt-20 -76.83 -23.07 52.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 110.3 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 74' ' ' LEU . . . . . 0.613 HD11 HG12 ' A' ' 16' ' ' ILE . 0.5 OUTLIER -66.01 -67.42 0.45 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.522 1.139 . . . . 0.0 109.285 -179.969 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -54.73 -23.74 30.41 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.482 1.114 . . . . 0.0 110.989 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -61.6 -44.41 97.05 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.526 0.78 . . . . 0.0 109.995 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . 0.585 HD11 HD12 ' A' ' 15' ' ' ILE . 62.1 mt -43.22 157.33 0.25 Allowed Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.125 . . . . 0.0 109.306 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 -172.63 1.31 Allowed 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.438 1.757 . . . . 0.0 110.975 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.2 mt -113.36 148.11 38.9 Favored Pre-proline 0 C--N 1.326 -0.453 0 O-C-N 124.449 1.093 . . . . 0.0 109.328 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 140.39 25.37 Favored 'Trans proline' 0 C--N 1.359 1.13 0 O-C-N 124.485 1.781 . . . . 0.0 111.018 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 1.8 mp -47.93 -24.87 1.15 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 109.258 -179.97 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -91.33 136.67 32.94 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.113 . . . . 0.0 109.997 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 19.6 m -78.23 -18.89 54.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.479 1.112 . . . . 0.0 110.394 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -69.81 -33.08 71.85 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 109.992 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 35.4 mm-40 -86.38 -16.1 38.36 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.128 . . . . 0.0 110.289 -179.966 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 68.4 mt-30 -66.5 -66.98 0.48 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.116 . . . . 0.0 110.281 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 13.5 ptt180 -55.32 -41.33 72.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.497 1.123 . . . . 0.0 110.312 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 56.9 mm-40 -60.61 -29.37 69.18 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.5 1.125 . . . . 0.0 110.31 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 3.4 mt-30 -73.41 -61.03 1.97 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.548 1.155 . . . . 0.0 110.288 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 1.5 ptt180 -56.63 -38.51 72.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.481 1.113 . . . . 0.0 110.315 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 53.2 mt -59.87 -52.02 67.21 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 109.33 179.951 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 9.2 mm100 -53.72 -41.45 67.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 110.34 179.94 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -69.07 -44.34 72.78 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.569 1.168 . . . . 0.0 109.291 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 20.2 mm-40 -48.58 -46.1 38.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 110.285 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 8.4 mmt180 -67.96 -41.3 82.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.469 1.106 . . . . 0.0 110.292 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 96' ' ' LEU . . . . . 0.608 HD11 HD13 ' A' ' 16' ' ' ILE . 25.8 mt -54.28 -47.42 72.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.293 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 97' ' ' MET . . . . . 0.918 ' SD ' HD13 ' A' ' 71' ' ' LEU . 33.3 mmm -59.14 -48.84 80.13 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 110.997 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -59.4 -59.57 5.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.261 -179.946 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -45.93 -56.37 5.56 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.549 1.156 . . . . 0.0 109.315 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 36.7 t80 -52.09 -45.33 64.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 0.0 110.991 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . 0.42 ' O ' ' N ' ' A' ' 104' ' ' LEU . 0.1 OUTLIER -56.68 -56.92 15.3 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.136 . . . . 0.0 109.988 -179.971 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -47.43 -37.16 11.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 109.334 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -75.82 -34.89 60.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.109 . . . . 0.0 109.317 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . 0.42 ' N ' ' O ' ' A' ' 101' ' ' SER . 11.2 tp -64.37 -61.51 2.18 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.46 1.1 . . . . 0.0 109.31 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 53.9 t-20 -41.71 -45.84 3.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.111 . . . . 0.0 109.305 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 106' ' ' ASN . . . . . 0.739 ' HB3' HG21 ' A' ' 30' ' ' THR . 1.3 m-20 -49.22 -60.57 2.69 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 109.331 179.96 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 107' ' ' PHE . . . . . . . . . . . . . 6.0 t80 -50.4 -46.96 56.55 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.538 1.149 . . . . 0.0 111.033 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 29.6 mt-30 -56.77 -59.78 4.52 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.511 1.132 . . . . 0.0 110.288 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -52.76 -21.81 4.54 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.535 1.147 . . . . 0.0 109.328 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 110' ' ' VAL . . . . . 0.904 ' O ' HG23 ' A' ' 114' ' ' VAL . 23.1 t -87.33 -40.72 14.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.484 1.115 . . . . 0.0 109.312 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 2.1 pt20 -56.94 -38.12 72.49 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.521 1.138 . . . . 0.0 110.301 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.23 -50.95 23.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.457 1.098 . . . . 0.0 110.299 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -57.82 -41.31 81.95 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.488 1.117 . . . . 0.0 110.29 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 114' ' ' VAL . . . . . 0.904 HG23 ' O ' ' A' ' 110' ' ' VAL . 96.2 t -59.0 -51.79 68.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.45 1.094 . . . . 0.0 109.276 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 49.7 m -54.37 -51.04 66.04 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 1.145 . . . . 0.0 110.027 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -46.29 -44.09 16.3 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.432 1.082 . . . . 0.0 110.291 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -59.28 -53.11 61.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.412 1.07 . . . . 0.0 109.313 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 3.5 mm-40 -64.76 -11.42 36.28 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.481 1.113 . . . . 0.0 110.337 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 12.5 mtpt -95.12 -31.68 13.44 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.266 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -71.03 -24.57 62.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.549 1.156 . . . . 0.0 110.32 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 8.5 t -72.41 -64.25 0.99 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 110.01 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 122' ' ' ILE . . . . . 0.525 ' O ' ' HB3' ' A' ' 123' ' ' ALA . 1.9 mt -56.83 -68.21 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 109.265 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 123' ' ' ALA . . . . . 0.525 ' HB3' ' O ' ' A' ' 122' ' ' ILE . . . 72.66 176.51 0.27 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.449 1.093 . . . . 0.0 109.277 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . 0.427 ' O ' ' N ' ' A' ' 126' ' ' GLY . 26.6 mtp180 -51.55 170.12 0.05 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.531 1.144 . . . . 0.0 110.295 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 63.97 -78.29 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.447 1.092 . . . . 0.0 109.986 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 126' ' ' GLY . . . . . 0.427 ' N ' ' O ' ' A' ' 124' ' ' ARG . . . 57.51 -145.78 38.56 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.465 1.103 . . . . 0.0 110.999 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 71.54 4.92 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.494 1.786 . . . . 0.0 111.007 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 50.53 82.8 0.05 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.491 1.119 . . . . 0.0 109.983 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 98.1 p 48.51 91.17 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 110.011 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.04 0 O-C-N 124.48 1.113 . . . . 0.0 111.015 -179.974 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.036 0 N-CA-C 110.974 -0.85 . . . . 0.0 110.974 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 7.9 t -140.71 -59.56 0.51 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.52 0.776 . . . . 0.0 110.031 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 4.1 m 75.69 -68.51 0.2 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.128 . . . . 0.0 109.984 179.967 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -172.22 84.12 0.08 OUTLIER Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.512 1.132 . . . . 0.0 110.989 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 34.5 m 62.11 94.74 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.474 0.749 . . . . 0.0 110.009 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -134.72 81.17 1.89 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.547 1.154 . . . . 0.0 110.032 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -89.21 66.48 3.01 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.446 1.091 . . . . 0.0 111.026 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 42.9 mt-30 -142.23 165.59 27.01 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.535 0.785 . . . . 0.0 110.319 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.433 HD23 ' HG3' ' A' ' 10' ' ' ARG . 4.5 tt 61.07 114.62 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.476 1.11 . . . . 0.0 109.304 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.433 ' HG3' HD23 ' A' ' 9' ' ' LEU . 0.8 OUTLIER 43.32 77.56 0.06 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.517 1.135 . . . . 0.0 110.324 -179.956 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . 0.459 ' O ' ' N ' ' A' ' 14' ' ' SER . 3.7 m-20 -104.77 131.7 51.91 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.507 1.13 . . . . 0.0 109.276 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' PHE . . . . . 0.684 ' CE2' ' CD2' ' A' ' 74' ' ' LEU . 27.7 t80 -38.42 -56.56 1.24 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 111.026 179.94 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 7.1 t -60.53 -36.71 79.07 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.504 1.128 . . . . 0.0 110.001 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . 0.459 ' N ' ' O ' ' A' ' 11' ' ' ASP . 71.7 m -68.59 -34.45 75.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.969 -179.945 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . 0.703 HD12 HD11 ' A' ' 77' ' ' LEU . 36.5 mt -80.89 -38.2 16.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 0.0 109.312 -180.0 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' ILE . . . . . 0.913 HG12 HD11 ' A' ' 74' ' ' LEU . 0.6 OUTLIER -63.98 -69.57 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.099 . . . . 0.0 109.313 179.995 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -38.71 -56.94 1.26 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 110.268 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 23.6 m -53.41 -47.24 69.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.492 1.12 . . . . 0.0 110.352 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 26.5 m -55.07 -48.94 72.84 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 0.0 108.25 -179.929 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 15.1 t -47.99 -47.49 33.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.525 1.141 . . . . 0.0 109.989 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -58.09 -57.75 18.21 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.467 1.104 . . . . 0.0 110.994 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . 0.47 ' HA ' HD22 ' A' ' 63' ' ' LEU . 24.2 m-80 -41.23 -59.21 1.58 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 0.756 . . . . 0.0 109.268 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . 0.734 ' HA ' HD12 ' A' ' 26' ' ' ILE . 46.8 mt -46.99 -61.74 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 109.296 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 4.0 mm-40 -40.48 -61.23 0.95 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 110.312 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' ARG . . . . . 0.589 ' HB3' HD13 ' A' ' 63' ' ' LEU . 4.2 mpt_? -51.24 -55.26 19.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 110.331 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.863 ' HA ' HG23 ' A' ' 60' ' ' THR . 39.5 mt -40.6 -55.03 0.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.447 1.092 . . . . 0.0 109.29 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 96.0 p -64.33 -42.97 96.01 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.477 1.111 . . . . 0.0 110.044 179.964 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' GLN . . . . . 0.422 ' O ' ' N ' ' A' ' 31' ' ' ALA . 7.8 mt-30 -53.41 -65.87 0.49 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.118 . . . . 0.0 110.278 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.644 ' O ' HD12 ' A' ' 33' ' ' ILE . . . -48.56 -40.39 27.0 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.516 1.135 . . . . 0.0 109.263 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' THR . . . . . 0.763 HG21 ' HB3' ' A' ' 106' ' ' ASN . 2.2 m -61.31 -27.09 68.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 0.0 110.437 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.422 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -80.87 -37.12 30.4 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.536 1.147 . . . . 0.0 109.323 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' GLN . . . . . 0.787 ' HB3' HD13 ' A' ' 56' ' ' LEU . 0.1 OUTLIER -61.83 -37.77 85.7 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.49 1.118 . . . . 0.0 110.31 179.951 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.644 HD12 ' O ' ' A' ' 29' ' ' ALA . 2.0 mt -66.03 -45.39 90.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 109.307 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . 0.749 ' HE2' HG22 ' A' ' 110' ' ' VAL . 23.9 mttm -67.97 -32.73 73.35 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.554 1.159 . . . . 0.0 109.318 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 8.0 t30 -76.31 -40.88 50.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.471 1.107 . . . . 0.0 109.313 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.5 HD23 ' NE2' ' A' ' 39' ' ' GLN . 52.0 mt -79.09 -13.46 59.73 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.523 1.14 . . . . 0.0 109.29 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . 0.532 ' HA ' HD12 ' A' ' 40' ' ' LEU . 3.1 ttm -61.23 -65.6 0.67 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 0.0 110.957 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 21.2 m -54.5 -31.91 56.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 0.0 110.041 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.5 ' NE2' HD23 ' A' ' 36' ' ' LEU . 16.0 mt-30 -55.78 -38.21 69.59 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 110.312 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 0.782 HD11 HD11 ' A' ' 53' ' ' LEU . 5.5 mt -55.33 -21.03 13.35 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.13 . . . . 0.0 109.258 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -69.96 87.79 0.3 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.49 1.119 . . . . 0.0 110.992 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 2.2 p -141.28 -176.58 4.76 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.463 0.743 . . . . 0.0 110.44 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -113.12 46.71 1.2 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.557 1.16 . . . . 0.0 109.262 -179.924 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 14.1 mt-30 -153.48 -95.41 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 110.267 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -167.16 -65.81 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.129 . . . . 0.0 109.305 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 11.5 m 69.7 86.56 0.13 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.539 1.149 . . . . 0.0 109.996 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 17.2 t -73.9 -51.95 14.5 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.523 1.139 . . . . 0.0 110.01 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -40.67 -39.8 1.15 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.114 . . . . 0.0 109.297 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.451 ' O ' ' N ' ' A' ' 52' ' ' ASN . 0.9 OUTLIER -51.74 -71.91 0.06 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.532 1.145 . . . . 0.0 109.311 179.973 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 50' ' ' GLN . . . . . 0.778 ' HA ' HD12 ' A' ' 53' ' ' LEU . 72.7 mt-30 -42.97 -50.32 5.88 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 110.282 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 5.4 mm-40 -55.64 -35.49 65.99 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.503 1.127 . . . . 0.0 110.286 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 52' ' ' ASN . . . . . 0.505 ' O ' HD12 ' A' ' 56' ' ' LEU . 5.7 t-20 -67.7 -35.11 78.21 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.504 1.128 . . . . 0.0 109.329 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 53' ' ' LEU . . . . . 0.782 HD11 HD11 ' A' ' 40' ' ' LEU . 12.5 mt -66.41 -59.92 3.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.141 . . . . 0.0 109.27 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 3.7 mm-40 -47.75 -57.83 5.08 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.46 1.1 . . . . 0.0 110.28 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -47.29 -44.57 23.44 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 110.286 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.787 HD13 ' HB3' ' A' ' 32' ' ' GLN . 7.3 mt -70.26 -45.25 66.78 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.267 -179.946 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 57' ' ' GLN . . . . . 0.677 HE22 HG11 ' A' ' 114' ' ' VAL . 41.0 mt-30 -57.39 -56.82 16.89 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 110.319 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 3.3 t-160 -53.5 -53.5 50.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.148 . . . . 0.0 109.602 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -39.31 -59.18 1.09 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.511 1.132 . . . . 0.0 109.988 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 60' ' ' THR . . . . . 0.863 HG23 ' HA ' ' A' ' 26' ' ' ILE . 84.5 m -56.19 -46.03 79.58 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.475 1.109 . . . . 0.0 110.382 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 1.9 t30 -42.39 -56.35 3.03 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 0.0 109.293 -179.947 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 62' ' ' GLN . . . . . 0.414 ' O ' ' C ' ' A' ' 63' ' ' LEU . 17.2 mm-40 -57.9 -62.35 1.87 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 110.288 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 63' ' ' LEU . . . . . 0.589 HD13 ' HB3' ' A' ' 25' ' ' ARG . 12.4 mt -38.88 -56.11 1.43 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 109.299 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -48.86 -53.55 18.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.56 1.163 . . . . 0.0 109.344 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -48.11 -51.07 26.24 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 109.256 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 16.8 mt-10 -58.46 -45.28 88.92 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 110.284 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 67' ' ' THR . . . . . 0.418 ' HG1' ' H ' ' A' ' 67' ' ' THR . 0.6 OUTLIER -50.68 -51.84 45.62 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.135 . . . . 0.0 110.398 -179.964 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 12.1 t-20 -51.12 -61.43 2.23 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.143 . . . . 0.0 109.297 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 69' ' ' GLU . . . . . 0.52 ' O ' ' HG2' ' A' ' 73' ' ' GLU . 10.7 mt-10 -49.77 -57.0 8.21 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.455 1.097 . . . . 0.0 110.346 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.527 HD22 HG23 ' A' ' 15' ' ' ILE . 27.9 mt -50.39 -43.17 54.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.108 . . . . 0.0 109.296 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 72.6 mt -68.25 -20.45 64.8 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.536 1.148 . . . . 0.0 109.281 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . 0.452 ' N ' ' O ' ' A' ' 69' ' ' GLU . 28.5 mtpt -82.54 -16.47 48.5 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.535 1.147 . . . . 0.0 109.235 -179.961 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 73' ' ' GLU . . . . . 0.599 ' HB2' HD13 ' A' ' 15' ' ' ILE . 0.2 OUTLIER -92.99 -40.75 10.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.471 1.107 . . . . 0.0 110.256 -179.964 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 74' ' ' LEU . . . . . 0.913 HD11 HG12 ' A' ' 16' ' ' ILE . 0.4 OUTLIER -47.1 -71.74 0.07 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.513 1.133 . . . . 0.0 109.317 179.999 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -51.72 -31.89 31.53 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.487 1.117 . . . . 0.0 110.985 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -58.6 -43.09 89.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 0.748 . . . . 0.0 109.983 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . 0.703 HD11 HD12 ' A' ' 15' ' ' ILE . 68.4 mt -45.5 154.31 0.53 Allowed Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 109.333 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 78' ' ' PRO . . . . . 0.632 ' C ' HD23 ' A' ' 79' ' ' LEU . 18.2 Cg_endo -74.98 169.17 23.21 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.534 1.807 . . . . 0.0 111.018 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 79' ' ' LEU . . . . . 0.729 ' N ' HD23 ' A' ' 79' ' ' LEU . 0.2 OUTLIER -102.04 147.95 34.65 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.549 1.156 . . . . 0.0 109.296 179.98 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.96 160.21 40.56 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.494 1.786 . . . . 0.0 111.008 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -65.24 -29.97 70.81 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.45 1.094 . . . . 0.0 109.285 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 2.7 m -88.14 148.16 24.56 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.138 . . . . 0.0 110.009 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 87.8 m -83.6 -41.05 18.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 110.4 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -45.95 -29.84 1.56 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.459 1.1 . . . . 0.0 110.001 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 66.9 mm-40 -86.49 -38.06 17.65 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.515 1.134 . . . . 0.0 110.317 179.972 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 50.5 mt-30 -51.43 -51.63 53.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 110.332 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.86 -53.14 59.9 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 110.252 -179.948 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 71.1 mm-40 -54.03 -31.38 51.18 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 110.321 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 7.5 mt-30 -72.92 -67.48 0.56 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.541 1.15 . . . . 0.0 110.294 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -52.35 -35.31 50.82 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.472 1.107 . . . . 0.0 110.291 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 52.9 mt -62.22 -50.38 72.0 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.137 . . . . 0.0 109.305 -179.96 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -52.1 -52.56 50.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.45 1.093 . . . . 0.0 110.267 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 93' ' ' LYS . . . . . 0.514 ' HG3' HD13 ' A' ' 74' ' ' LEU . 0.0 OUTLIER -59.27 -52.03 67.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.262 -179.966 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 17.9 mm-40 -44.76 -40.22 5.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 0.0 110.288 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 95' ' ' ARG . . . . . 0.402 ' NH1' ' HB2' ' A' ' 95' ' ' ARG . 0.8 OUTLIER -73.97 -38.96 64.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 110.304 -179.984 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 96' ' ' LEU . . . . . 0.786 HD11 HD13 ' A' ' 16' ' ' ILE . 89.9 mt -58.28 -39.92 80.53 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.543 1.152 . . . . 0.0 109.294 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -66.49 -56.37 11.22 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.472 1.107 . . . . 0.0 111.0 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -54.51 -61.14 2.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.105 . . . . 0.0 109.277 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 11.3 m-20 -47.61 -47.74 28.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.486 1.116 . . . . 0.0 109.26 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 100' ' ' PHE . . . . . 0.407 ' HB2' HD11 ' A' ' 23' ' ' ILE . 37.0 t80 -60.04 -41.52 92.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 0.0 110.963 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -63.06 -56.57 15.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 110.019 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -47.46 -38.87 14.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 109.3 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -75.02 -39.0 61.36 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.415 1.072 . . . . 0.0 109.278 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 9.1 tp -61.3 -62.1 2.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.538 1.149 . . . . 0.0 109.322 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 11.7 t-20 -41.34 -45.53 3.05 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.286 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 106' ' ' ASN . . . . . 0.763 ' HB3' HG21 ' A' ' 30' ' ' THR . 0.7 OUTLIER -49.9 -59.13 4.15 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.555 1.16 . . . . 0.0 109.301 -179.99 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 107' ' ' PHE . . . . . 0.412 ' O ' ' N ' ' A' ' 111' ' ' GLN . 6.5 t80 -50.94 -48.72 60.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 111.012 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 11.9 mt-30 -54.95 -57.39 11.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.142 . . . . 0.0 110.31 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -55.58 -21.2 16.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 0.0 109.267 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 110' ' ' VAL . . . . . 0.749 HG22 ' HE2' ' A' ' 34' ' ' LYS . 28.5 t -89.05 -30.89 5.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.561 1.163 . . . . 0.0 109.304 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 111' ' ' GLN . . . . . 0.412 ' N ' ' O ' ' A' ' 107' ' ' PHE . 1.9 pt20 -70.0 -35.49 74.42 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.547 1.155 . . . . 0.0 110.252 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.39 -31.88 54.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 0.0 110.293 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.44 -30.91 60.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 0.0 110.29 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 114' ' ' VAL . . . . . 0.691 HG23 ' O ' ' A' ' 110' ' ' VAL . 17.3 t -67.13 -52.36 44.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.462 1.101 . . . . 0.0 109.285 -179.953 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 4.7 m -49.34 -61.17 2.24 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.117 . . . . 0.0 109.996 179.967 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 3.8 mt-10 -43.21 -46.28 6.0 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.555 1.16 . . . . 0.0 110.281 -179.978 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 10.9 tptt -56.4 -62.31 1.81 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 109.294 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 118' ' ' GLU . . . . . 0.631 ' O ' HD12 ' A' ' 122' ' ' ILE . 3.8 mm-40 -60.6 -14.32 19.56 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.426 1.079 . . . . 0.0 110.323 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -74.96 -51.77 12.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 109.299 -179.984 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 120' ' ' GLU . . . . . 0.426 ' O ' ' HB3' ' A' ' 123' ' ' ALA . 5.5 mt-10 -63.29 -32.55 74.0 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.533 1.145 . . . . 0.0 110.278 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -51.66 -55.33 20.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 0.0 110.028 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 122' ' ' ILE . . . . . 0.631 HD12 ' O ' ' A' ' 118' ' ' GLU . 2.2 mt -44.38 -54.22 1.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.532 1.145 . . . . 0.0 109.331 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 123' ' ' ALA . . . . . 0.426 ' HB3' ' O ' ' A' ' 120' ' ' GLU . . . -43.41 -65.91 0.44 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 109.296 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 2.6 tpt180 -39.01 132.08 1.33 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.452 1.095 . . . . 0.0 110.306 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 5.2 t -87.07 133.92 33.55 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 109.948 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . -61.61 110.96 3.48 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.535 1.147 . . . . 0.0 111.0 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 61.65 5.73 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.481 1.78 . . . . 0.0 110.966 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 58.9 p -41.38 -58.72 1.77 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 109.946 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 1.5 m 63.81 142.48 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 109.983 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.996 0 O-C-N 124.541 1.151 . . . . 0.0 111.008 179.974 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.997 0 N-CA-C 111.034 -0.827 . . . . 0.0 111.034 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.1 t 71.66 69.62 0.16 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 0.762 . . . . 0.0 109.979 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 45.1 m -126.32 160.82 29.31 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 1.14 . . . . 0.0 109.971 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 102.52 159.2 25.9 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.467 1.104 . . . . 0.0 110.976 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 18.8 p -173.86 124.09 0.35 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 0.78 . . . . 0.0 109.996 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 13.8 p -165.54 135.68 3.6 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.521 1.138 . . . . 0.0 109.992 -179.957 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 47.98 -150.04 3.13 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.493 1.121 . . . . 0.0 110.957 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 13.0 tp60 -130.16 43.27 3.15 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.52 0.777 . . . . 0.0 110.343 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.442 HD22 ' N ' ' A' ' 9' ' ' LEU . 3.2 mm? -88.09 149.61 23.84 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.306 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 6.6 mtt180 -68.97 78.03 0.32 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 110.331 179.929 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . 0.454 ' O ' ' N ' ' A' ' 14' ' ' SER . 79.5 m-20 -86.72 148.7 25.32 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.131 . . . . 0.0 109.319 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' PHE . . . . . 0.821 ' CE1' HD11 ' A' ' 16' ' ' ILE . 31.0 t80 -35.77 -58.14 0.63 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.525 1.141 . . . . 0.0 110.966 -179.962 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 54.1 m -54.53 -44.67 73.01 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 110.023 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . 0.454 ' N ' ' O ' ' A' ' 11' ' ' ASP . 44.7 m -60.29 -29.44 68.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.991 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . 0.882 HD12 HD11 ' A' ' 77' ' ' LEU . 15.4 mt -86.0 -30.23 6.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.114 . . . . 0.0 109.323 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' ILE . . . . . 0.821 HD11 ' CE1' ' A' ' 12' ' ' PHE . 3.3 mm -61.01 -66.33 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.145 . . . . 0.0 109.317 179.93 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -41.46 -57.95 2.04 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.444 1.09 . . . . 0.0 110.295 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 46.0 m -51.94 -44.17 63.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 110.394 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 23.4 m -60.63 -51.85 67.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 108.296 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 17.9 t -53.67 -61.04 2.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 0.0 110.005 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -46.07 -58.75 5.47 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.445 1.091 . . . . 0.0 110.994 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 50.9 m-20 -41.83 -58.19 2.1 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.495 0.762 . . . . 0.0 109.269 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . 0.571 ' HA ' HD12 ' A' ' 26' ' ' ILE . 34.6 mt -44.13 -61.59 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.45 1.094 . . . . 0.0 109.326 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 2.3 mt-30 -40.57 -62.67 0.74 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 0.0 110.282 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' ARG . . . . . 0.428 ' O ' ' N ' ' A' ' 29' ' ' ALA . 0.0 OUTLIER -43.7 -59.84 2.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.502 1.126 . . . . 0.0 110.289 179.997 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.732 ' HA ' HG23 ' A' ' 60' ' ' THR . 7.4 mt -39.64 -59.08 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.0 109.294 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -60.21 -40.38 89.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.553 1.158 . . . . 0.0 109.941 -179.931 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' GLN . . . . . 0.448 ' O ' ' N ' ' A' ' 31' ' ' ALA . 17.2 mt-30 -61.29 -66.57 0.51 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 0.0 110.331 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.428 ' N ' ' O ' ' A' ' 25' ' ' ARG . . . -45.04 -44.5 10.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 109.254 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' THR . . . . . 0.767 HG21 ' HB3' ' A' ' 106' ' ' ASN . 1.5 m -54.86 -35.55 64.14 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.125 . . . . 0.0 110.406 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -70.92 -44.31 66.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 109.308 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' GLN . . . . . 0.406 ' NE2' HD21 ' A' ' 56' ' ' LEU . 0.7 OUTLIER -53.37 -45.05 69.07 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 110.299 179.994 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 1.03 HG22 ' HE1' ' A' ' 37' ' ' MET . 4.6 mt -59.82 -50.84 78.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.124 . . . . 0.0 109.298 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . 0.595 ' CE ' HG22 ' A' ' 30' ' ' THR . 17.9 mtmt -57.83 -37.33 73.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 109.309 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 1.5 m120 -71.74 -44.89 63.31 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.259 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.521 ' CD1' ' CD1' ' A' ' 56' ' ' LEU . 13.6 mt -71.02 -19.61 62.49 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.109 . . . . 0.0 109.298 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . 1.03 ' HE1' HG22 ' A' ' 33' ' ' ILE . 0.6 OUTLIER -67.7 -52.02 42.74 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 111.048 -179.99 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.32 -13.09 60.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.121 . . . . 0.0 109.981 179.948 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -73.46 -27.79 61.6 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 0.0 110.323 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 0.426 HD21 HD11 ' A' ' 53' ' ' LEU . 0.6 OUTLIER -44.64 -39.24 4.87 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.486 1.116 . . . . 0.0 109.312 179.998 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -84.93 62.7 4.51 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.436 1.085 . . . . 0.0 110.99 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -173.71 133.67 0.47 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 0.765 . . . . 0.0 110.371 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER 70.97 179.07 0.25 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.562 1.164 . . . . 0.0 109.287 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -126.79 79.18 1.85 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.111 . . . . 0.0 110.313 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 1.6 t0 -176.81 -65.63 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.107 . . . . 0.0 109.305 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . 0.723 ' HA ' HD11 ' A' ' 49' ' ' LEU . 0.5 OUTLIER 53.87 46.91 24.73 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 110.017 -179.973 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -88.6 -62.86 1.39 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.499 1.124 . . . . 0.0 109.995 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . 0.421 ' O ' ' C ' ' A' ' 49' ' ' LEU . 1.1 tttt -49.59 -66.09 0.45 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.466 1.104 . . . . 0.0 109.299 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.723 HD11 ' HA ' ' A' ' 46' ' ' SER . 0.0 OUTLIER -37.95 -71.28 0.08 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.512 1.132 . . . . 0.0 109.29 179.996 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 50' ' ' GLN . . . . . 0.788 ' HA ' HD12 ' A' ' 53' ' ' LEU . 37.8 mt-30 -37.23 -55.02 1.02 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.463 1.102 . . . . 0.0 110.32 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 5.5 mt-10 -57.36 -45.1 84.72 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.521 1.138 . . . . 0.0 110.287 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 52' ' ' ASN . . . . . 0.478 ' O ' ' N ' ' A' ' 56' ' ' LEU . 12.5 m-20 -59.56 -52.92 63.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.503 1.127 . . . . 0.0 109.334 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 53' ' ' LEU . . . . . 0.788 HD12 ' HA ' ' A' ' 50' ' ' GLN . 25.6 mt -40.22 -48.05 2.53 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 0.0 109.309 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -71.17 -37.12 72.21 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.522 1.138 . . . . 0.0 110.333 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . 0.466 ' N ' ' O ' ' A' ' 52' ' ' ASN . 0.9 OUTLIER -69.12 -23.46 63.99 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.108 . . . . 0.0 110.24 -179.98 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.521 ' CD1' ' CD1' ' A' ' 36' ' ' LEU . 4.0 mt -83.02 -46.47 12.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 0.0 109.291 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 57' ' ' GLN . . . . . 0.455 ' NE2' HG11 ' A' ' 114' ' ' VAL . 46.5 mt-30 -55.9 -55.26 34.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 0.0 110.312 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 9.2 t-160 -52.74 -59.43 4.49 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 109.593 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -39.73 -55.39 1.93 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 109.976 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 60' ' ' THR . . . . . 0.732 HG23 ' HA ' ' A' ' 26' ' ' ILE . 90.2 m -64.91 -43.6 92.32 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.515 1.134 . . . . 0.0 110.399 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 5.1 t30 -45.9 -56.44 5.43 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.518 1.136 . . . . 0.0 109.276 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 62' ' ' GLN . . . . . 0.42 ' O ' ' C ' ' A' ' 63' ' ' LEU . 4.6 mm-40 -59.76 -59.22 5.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 110.257 -179.958 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 63' ' ' LEU . . . . . 0.42 ' C ' ' O ' ' A' ' 62' ' ' GLN . 11.3 mt -38.62 -58.95 0.98 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.534 1.146 . . . . 0.0 109.284 -179.933 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -46.74 -59.67 2.89 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 109.254 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.6 -52.77 2.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 109.304 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -60.03 -48.76 80.39 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.127 . . . . 0.0 110.341 179.952 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 1.3 m -48.36 -57.11 6.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.139 . . . . 0.0 110.35 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 1.5 t-20 -55.79 -39.53 71.41 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.509 1.131 . . . . 0.0 109.295 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -64.92 -44.99 87.71 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 110.257 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 69.3 mt -67.67 -48.13 67.52 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.145 . . . . 0.0 109.27 -179.953 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 74.9 mt -53.56 -20.87 5.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.141 . . . . 0.0 109.296 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 12.0 mtpp -88.13 -40.79 13.48 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.442 1.089 . . . . 0.0 109.272 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 73' ' ' GLU . . . . . 0.424 ' HG3' HD13 ' A' ' 15' ' ' ILE . 6.4 pt-20 -73.0 -25.84 61.12 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 110.304 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 74' ' ' LEU . . . . . 0.493 HD22 ' CE2' ' A' ' 12' ' ' PHE . 0.5 OUTLIER -64.82 -67.15 0.46 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.1 . . . . 0.0 109.295 -179.987 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -54.48 -26.13 36.89 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.48 1.113 . . . . 0.0 110.979 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -61.05 -41.42 96.55 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.513 0.773 . . . . 0.0 109.987 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . 0.882 HD11 HD12 ' A' ' 15' ' ' ILE . 48.8 mt -46.77 156.99 0.49 Allowed Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.508 1.13 . . . . 0.0 109.305 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 -168.51 0.52 Allowed 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.45 1.763 . . . . 0.0 110.973 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.2 mt -122.68 147.3 50.26 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.13 . . . . 0.0 109.312 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 80' ' ' PRO . . . . . 0.432 ' HG2' ' CB ' ' A' ' 85' ' ' GLU . 18.4 Cg_endo -74.91 163.99 34.37 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.44 1.758 . . . . 0.0 111.03 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -67.67 -31.44 71.42 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.133 . . . . 0.0 109.263 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -82.6 126.75 32.66 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.479 1.112 . . . . 0.0 109.956 -179.959 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 87.3 m -66.19 -37.61 86.01 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.471 1.107 . . . . 0.0 110.426 179.961 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 84' ' ' SER . . . . . 0.479 ' O ' ' CG ' ' A' ' 88' ' ' GLN . 24.5 m -51.7 -28.61 15.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.12 . . . . 0.0 110.014 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 85' ' ' GLU . . . . . 0.432 ' CB ' ' HG2' ' A' ' 80' ' ' PRO . 48.9 mm-40 -89.11 -35.5 16.26 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.46 1.1 . . . . 0.0 110.304 -179.957 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 77.5 mt-30 -50.48 -64.89 0.67 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 0.0 110.315 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 87' ' ' ARG . . . . . 0.513 ' CZ ' ' HB3' ' A' ' 87' ' ' ARG . 4.9 ptp180 -56.92 -50.66 71.91 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.48 1.112 . . . . 0.0 110.28 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 88' ' ' GLN . . . . . 0.479 ' CG ' ' O ' ' A' ' 84' ' ' SER . 65.4 mm-40 -51.09 -24.14 3.73 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 0.0 110.305 -179.951 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 89' ' ' GLN . . . . . 0.42 ' HG2' ' CZ ' ' A' ' 12' ' ' PHE . 0.9 OUTLIER -78.63 -65.93 0.92 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.453 1.096 . . . . 0.0 110.297 179.98 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -57.5 -33.89 68.51 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 0.0 110.312 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . 0.401 HD23 ' HA ' ' A' ' 91' ' ' LEU . 20.3 mt -58.84 -54.26 49.11 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.457 1.098 . . . . 0.0 109.291 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 15.2 mm100 -53.23 -62.82 1.4 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.13 . . . . 0.0 110.28 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 1.6 ttpt -46.02 -58.37 3.64 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.428 1.08 . . . . 0.0 109.308 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 23.4 mm-40 -41.32 -55.01 2.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.317 179.966 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 13.6 mmt85 -58.79 -46.3 87.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.508 1.13 . . . . 0.0 110.254 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 96' ' ' LEU . . . . . . . . . . . . . 1.4 mt -54.81 -42.57 72.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 109.276 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 5.7 mtp -60.76 -50.39 73.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.13 . . . . 0.0 110.998 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -63.93 -37.89 89.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.52 1.138 . . . . 0.0 109.334 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 67.2 m-20 -62.69 -59.25 5.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.46 1.1 . . . . 0.0 109.323 179.943 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 100' ' ' PHE . . . . . 0.43 ' O ' ' N ' ' A' ' 104' ' ' LEU . 42.8 t80 -49.17 -40.32 32.58 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 0.0 110.976 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -56.28 -58.61 7.23 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.528 1.143 . . . . 0.0 110.05 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -48.46 -41.29 29.15 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.481 1.113 . . . . 0.0 109.299 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -72.13 -35.79 69.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.535 1.147 . . . . 0.0 109.275 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . 0.43 ' N ' ' O ' ' A' ' 100' ' ' PHE . 10.2 tp -62.54 -59.18 5.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.128 . . . . 0.0 109.324 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 34.5 t-20 -44.85 -47.34 11.07 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.433 1.083 . . . . 0.0 109.335 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 106' ' ' ASN . . . . . 0.767 ' HB3' HG21 ' A' ' 30' ' ' THR . 1.6 m-20 -47.22 -56.51 6.57 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.114 . . . . 0.0 109.283 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 107' ' ' PHE . . . . . . . . . . . . . 6.7 t80 -53.46 -44.69 69.11 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 0.0 110.982 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 28.4 mt-30 -56.7 -62.06 1.99 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 110.295 -179.953 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -50.17 -25.12 3.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.535 1.147 . . . . 0.0 109.282 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 110' ' ' VAL . . . . . 0.779 ' O ' HG23 ' A' ' 114' ' ' VAL . 23.4 t -83.6 -40.12 15.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 109.283 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 1.8 pt20 -56.74 -38.05 71.87 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 110.338 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 112' ' ' ARG . . . . . 0.493 ' C ' ' CD ' ' A' ' 112' ' ' ARG . 0.0 OUTLIER -72.34 -53.75 11.46 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.507 1.13 . . . . 0.0 110.302 179.992 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -55.27 -42.55 73.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 110.287 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 114' ' ' VAL . . . . . 0.929 HG22 ' SD ' ' A' ' 37' ' ' MET . 78.1 t -62.01 -43.16 97.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 109.313 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 38.7 m -59.84 -54.79 42.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.437 1.086 . . . . 0.0 109.98 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 4.6 mt-10 -46.56 -38.2 9.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 110.308 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 1.5 tmmt? -60.75 -56.02 26.26 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 109.324 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 3.5 mm-40 -60.81 -17.52 50.06 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 110.3 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.69 -38.37 33.66 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.496 1.122 . . . . 0.0 109.313 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -66.4 -38.07 86.66 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 1.107 . . . . 0.0 110.341 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -52.47 -62.91 1.34 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.503 1.127 . . . . 0.0 110.008 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 122' ' ' ILE . . . . . 0.629 ' O ' ' HB3' ' A' ' 123' ' ' ALA . 2.0 mt -61.49 -68.22 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 109.236 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 123' ' ' ALA . . . . . 0.629 ' HB3' ' O ' ' A' ' 122' ' ' ILE . . . 78.67 -76.97 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.099 . . . . 0.0 109.323 -179.949 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -87.69 149.53 24.19 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.556 1.16 . . . . 0.0 110.34 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 61.59 88.74 0.08 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.106 . . . . 0.0 110.016 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . 170.28 156.52 11.29 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.494 1.121 . . . . 0.0 110.967 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.96 131.56 14.48 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.454 1.765 . . . . 0.0 110.988 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -156.56 165.72 35.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.428 1.08 . . . . 0.0 110.036 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 46.7 t 43.83 91.61 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 110.003 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.009 0 O-C-N 124.5 1.125 . . . . 0.0 111.049 179.965 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . 0.409 ' N ' ' CE2' ' A' ' 12' ' ' PHE . . . . . . . . 0 CA--C 1.529 0.963 0 N-CA-C 111.014 -0.834 . . . . 0.0 111.014 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 50.9 p -159.44 84.12 0.77 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.538 0.787 . . . . 0.0 110.008 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 50.3 m -145.14 -58.18 0.34 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 110.001 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -131.52 -158.65 9.19 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.55 1.156 . . . . 0.0 110.994 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -119.15 166.97 12.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.467 0.745 . . . . 0.0 109.983 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -160.44 170.09 21.71 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 110.006 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -169.85 115.23 0.58 Allowed Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.46 1.1 . . . . 0.0 110.999 -179.969 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -167.41 74.06 0.13 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.536 0.786 . . . . 0.0 110.284 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER 58.49 91.78 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.54 1.15 . . . . 0.0 109.283 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 45.41 66.81 0.83 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 110.275 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . 0.449 ' O ' ' N ' ' A' ' 14' ' ' SER . 1.6 m-20 -83.98 153.38 23.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.553 1.158 . . . . 0.0 109.278 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' PHE . . . . . 0.693 ' CE1' ' CD2' ' A' ' 74' ' ' LEU . 32.2 t80 -38.77 -53.25 1.68 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.101 . . . . 0.0 111.024 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -60.98 -39.93 91.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.531 1.145 . . . . 0.0 109.998 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . 0.449 ' N ' ' O ' ' A' ' 11' ' ' ASP . 42.8 m -65.53 -39.22 91.53 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 0.0 110.002 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . 0.678 HD13 ' HB2' ' A' ' 73' ' ' GLU . 30.7 mt -75.97 -39.32 37.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 0.0 109.258 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' ILE . . . . . 0.917 HG12 HD11 ' A' ' 74' ' ' LEU . 0.8 OUTLIER -68.02 -67.09 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.441 1.088 . . . . 0.0 109.314 -179.965 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' GLN . . . . . 0.423 ' C ' ' O ' ' A' ' 16' ' ' ILE . 56.0 mt-30 -36.98 -49.52 0.83 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.53 1.144 . . . . 0.0 110.322 179.943 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 70.7 m -65.27 -45.03 86.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.438 1.086 . . . . 0.0 110.364 -179.958 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . 0.446 ' N ' ' O ' ' A' ' 16' ' ' ILE . 19.9 m -52.66 -61.89 1.99 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 108.304 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 10.5 t -45.49 -55.39 6.24 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.561 1.163 . . . . 0.0 110.028 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . 0.405 ' O ' ' C ' ' A' ' 22' ' ' ASN . . . -54.84 -60.85 8.05 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.5 1.125 . . . . 0.0 111.012 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . 0.405 ' C ' ' O ' ' A' ' 21' ' ' GLY . 92.9 m-20 -40.01 -56.45 1.84 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.477 0.751 . . . . 0.0 109.301 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 56.1 mt -43.42 -62.62 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.511 1.132 . . . . 0.0 109.361 179.961 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 25.9 mt-30 -41.8 -61.96 1.0 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.491 1.12 . . . . 0.0 110.291 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' ARG . . . . . 0.435 ' HB3' ' CD1' ' A' ' 63' ' ' LEU . 2.7 mpt_? -44.92 -57.07 4.03 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.449 1.093 . . . . 0.0 110.289 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.768 ' HA ' HG23 ' A' ' 60' ' ' THR . 87.2 mt -43.24 -63.98 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.549 1.156 . . . . 0.0 109.298 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 89.4 p -56.61 -42.42 78.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.465 1.103 . . . . 0.0 109.96 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' GLN . . . . . 0.425 ' O ' ' N ' ' A' ' 31' ' ' ALA . 2.0 mt-30 -54.92 -65.71 0.53 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 110.331 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.547 ' HB3' ' OG1' ' A' ' 60' ' ' THR . . . -49.51 -36.46 23.23 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.496 1.122 . . . . 0.0 109.295 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' THR . . . . . 0.761 HG23 HG21 ' A' ' 110' ' ' VAL . 1.4 m -64.94 -27.81 69.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 0.0 110.425 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.425 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -75.0 -42.01 58.36 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.465 1.103 . . . . 0.0 109.323 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' GLN . . . . . 0.544 HE21 HD11 ' A' ' 36' ' ' LEU . 1.0 OUTLIER -62.59 -49.44 75.23 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 110.279 179.97 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.673 HG22 ' CE ' ' A' ' 37' ' ' MET . 5.1 mt -48.87 -36.64 8.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 0.0 109.305 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . 0.806 ' HE2' HG22 ' A' ' 110' ' ' VAL . 16.3 mttm -76.82 -30.51 56.42 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.496 1.123 . . . . 0.0 109.272 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . 0.433 ' N ' ' O ' ' A' ' 32' ' ' GLN . 8.7 t-20 -76.38 -41.05 49.34 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.131 . . . . 0.0 109.298 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.579 ' CD1' ' CD1' ' A' ' 56' ' ' LEU . 11.3 mt -78.28 -14.07 59.58 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 109.283 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . 0.673 ' CE ' HG22 ' A' ' 33' ' ' ILE . 3.6 ttm -64.39 -55.36 21.57 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.129 . . . . 0.0 110.982 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -39.29 -46.96 1.63 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.552 1.157 . . . . 0.0 110.032 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.614 ' NE2' HD21 ' A' ' 49' ' ' LEU . 5.1 mt-30 -39.14 -58.18 1.19 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.461 1.101 . . . . 0.0 110.299 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 0.812 HD11 HD11 ' A' ' 53' ' ' LEU . 2.0 mp -59.36 -45.59 91.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 0.0 109.268 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -48.62 -56.05 10.2 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.538 1.149 . . . . 0.0 110.984 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 42' ' ' THR . . . . . 0.753 HG23 ' O ' ' A' ' 42' ' ' THR . 7.6 t -79.46 57.27 2.35 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 0.778 . . . . 0.0 110.433 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . 0.487 ' C ' ' O ' ' A' ' 42' ' ' THR . 0.0 OUTLIER 32.83 83.44 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.45 1.094 . . . . 0.0 109.308 -179.988 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 1.8 mt-30 -170.7 85.46 0.1 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.139 . . . . 0.0 110.363 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 68.8 m-20 -70.14 -64.45 0.89 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.463 1.102 . . . . 0.0 109.321 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 57.82 108.61 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.477 1.11 . . . . 0.0 110.012 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 1.2 m -47.37 -53.41 13.88 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.988 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 1.9 mtmt -49.51 -53.39 23.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 109.311 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.614 HD21 ' NE2' ' A' ' 39' ' ' GLN . 0.5 OUTLIER -45.42 -72.04 0.06 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 109.297 -179.989 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 15.0 mt-30 -44.75 -46.44 10.47 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 0.0 110.331 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 11.7 mm-40 -52.29 -32.43 37.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 110.359 179.929 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 52' ' ' ASN . . . . . 0.477 ' HB3' HD13 ' A' ' 36' ' ' LEU . 2.7 t-20 -72.39 -52.84 14.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.538 1.148 . . . . 0.0 109.289 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 53' ' ' LEU . . . . . 0.812 HD11 HD11 ' A' ' 40' ' ' LEU . 47.4 mt -41.17 -58.01 1.91 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 109.298 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -59.14 -34.54 72.18 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.502 1.126 . . . . 0.0 110.287 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . 0.443 ' N ' ' O ' ' A' ' 52' ' ' ASN . 0.0 OUTLIER -71.88 -27.2 62.7 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.498 1.124 . . . . 0.0 110.282 180.0 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.579 ' CD1' ' CD1' ' A' ' 36' ' ' LEU . 3.4 mt -87.58 -25.78 23.43 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.45 1.094 . . . . 0.0 109.284 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 75.2 mt-30 -80.67 -49.48 11.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.491 1.119 . . . . 0.0 110.275 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 58' ' ' HIS . . . . . 0.483 ' NE2' ' NE2' ' A' ' 62' ' ' GLN . 44.6 t60 -55.64 -55.93 26.33 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.522 1.138 . . . . 0.0 109.562 -179.951 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 1.1 m -46.03 -54.39 8.53 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.469 1.105 . . . . 0.0 109.949 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 60' ' ' THR . . . . . 0.768 HG23 ' HA ' ' A' ' 26' ' ' ILE . 84.9 m -62.07 -43.49 98.72 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 110.408 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 26.5 t30 -47.6 -62.96 1.19 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 109.297 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 62' ' ' GLN . . . . . 0.483 ' NE2' ' NE2' ' A' ' 58' ' ' HIS . 2.9 mt-30 -52.9 -57.3 10.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.541 1.151 . . . . 0.0 110.311 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 63' ' ' LEU . . . . . 0.435 ' CD1' ' HB3' ' A' ' 25' ' ' ARG . 11.4 mt -39.53 -51.76 2.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 0.0 109.315 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -52.97 -54.36 36.19 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.469 1.106 . . . . 0.0 109.295 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 6.2 mttt -52.84 -39.65 62.69 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.544 1.153 . . . . 0.0 109.302 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 9.3 mt-10 -68.47 -46.95 68.38 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 110.312 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 67' ' ' THR . . . . . 0.443 HG21 ' CD1' ' A' ' 100' ' ' PHE . 2.5 m -53.42 -50.39 65.31 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.464 1.103 . . . . 0.0 110.43 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 46.2 t30 -53.2 -54.17 39.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.563 1.165 . . . . 0.0 109.266 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 69' ' ' GLU . . . . . 0.505 ' O ' ' HG2' ' A' ' 73' ' ' GLU . 6.5 mt-10 -58.77 -59.2 5.8 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.129 . . . . 0.0 110.304 -179.959 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.49 ' O ' HG21 ' A' ' 15' ' ' ILE . 37.4 mt -49.85 -40.46 42.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.507 1.13 . . . . 0.0 109.295 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 76.0 mt -70.18 -21.46 63.05 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.437 1.086 . . . . 0.0 109.329 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . 0.485 ' N ' ' O ' ' A' ' 69' ' ' GLU . 5.0 mtpt -81.73 -17.42 47.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.269 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 73' ' ' GLU . . . . . 0.678 ' HB2' HD13 ' A' ' 15' ' ' ILE . 1.8 mm-40 -92.08 -36.99 13.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 110.288 -179.963 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 74' ' ' LEU . . . . . 0.917 HD11 HG12 ' A' ' 16' ' ' ILE . 0.5 OUTLIER -49.16 -60.0 3.18 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.121 . . . . 0.0 109.3 -179.988 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -60.11 -37.99 93.69 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.524 1.14 . . . . 0.0 110.969 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 68.7 m -52.78 -41.96 64.57 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 0.755 . . . . 0.0 109.995 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . 0.616 HD11 HD12 ' A' ' 15' ' ' ILE . 80.6 mt -44.87 153.78 0.47 Allowed Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 0.0 109.343 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 -169.69 0.67 Allowed 'Trans proline' 0 C--N 1.359 1.119 0 O-C-N 124.528 1.804 . . . . 0.0 111.031 179.959 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.4 mt -126.9 146.32 57.02 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 0.0 109.354 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 165.75 30.69 Favored 'Trans proline' 0 C--N 1.359 1.127 0 O-C-N 124.501 1.79 . . . . 0.0 111.012 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -67.45 -33.27 74.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 109.311 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 2.3 m -84.01 146.84 27.75 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.504 1.128 . . . . 0.0 109.983 -179.966 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 32.5 m -83.7 -39.53 20.04 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.473 1.108 . . . . 0.0 110.363 -179.983 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 32.8 t -46.2 -30.74 2.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 110.013 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 30.1 mm-40 -86.68 -39.11 16.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.125 . . . . 0.0 110.372 179.961 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 60.2 mt-30 -51.79 -42.68 62.63 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 110.291 179.965 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -68.58 -62.96 1.16 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 110.296 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 75.8 mm-40 -44.2 -30.51 0.8 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.469 1.106 . . . . 0.0 110.334 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 8.7 mt-30 -70.11 -67.38 0.5 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 110.289 179.944 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 5.1 ptm180 -56.64 -36.0 69.0 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 0.0 110.306 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 28.8 mt -54.34 -49.87 68.74 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 109.347 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . 0.66 ' C ' HD12 ' A' ' 96' ' ' LEU . 19.8 mm100 -60.72 -50.26 74.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 110.323 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.55 -55.18 31.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.549 1.156 . . . . 0.0 109.291 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 6.1 mm-40 -47.22 -52.16 16.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 110.304 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -62.77 -45.82 90.91 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.119 . . . . 0.0 110.321 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 96' ' ' LEU . . . . . 0.66 HD12 ' C ' ' A' ' 92' ' ' GLN . 1.9 mt -57.75 -35.0 70.12 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.485 1.116 . . . . 0.0 109.357 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -70.52 -41.07 73.07 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.55 1.156 . . . . 0.0 111.006 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -70.48 -54.82 10.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.559 1.162 . . . . 0.0 109.273 -179.961 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -48.68 -52.63 22.35 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 109.259 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 100' ' ' PHE . . . . . 0.443 ' CD1' HG21 ' A' ' 67' ' ' THR . 25.2 t80 -51.03 -41.04 59.57 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 111.037 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -59.55 -55.18 37.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 109.986 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -49.8 -35.96 24.6 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.436 1.085 . . . . 0.0 109.308 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -77.8 -33.42 52.52 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.51 1.131 . . . . 0.0 109.316 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 9.1 tp -67.94 -61.45 1.86 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 109.32 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 21.0 t-20 -44.12 -40.74 5.16 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 109.296 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 106' ' ' ASN . . . . . 0.755 ' HB3' HG21 ' A' ' 30' ' ' THR . 1.1 t-20 -54.06 -55.75 24.53 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.514 1.134 . . . . 0.0 109.283 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 107' ' ' PHE . . . . . 0.4 ' O ' ' N ' ' A' ' 111' ' ' GLN . 6.5 t80 -53.9 -44.69 70.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.45 1.094 . . . . 0.0 110.957 -179.955 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 108' ' ' GLN . . . . . 0.406 ' O ' ' N ' ' A' ' 111' ' ' GLN . 25.7 mt-30 -56.63 -64.54 0.84 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.149 . . . . 0.0 110.32 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -48.47 -24.78 1.39 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.566 1.166 . . . . 0.0 109.314 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 110' ' ' VAL . . . . . 0.806 HG22 ' HE2' ' A' ' 34' ' ' LYS . 27.1 t -84.35 -39.79 14.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.467 1.104 . . . . 0.0 109.275 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 111' ' ' GLN . . . . . 0.406 ' N ' ' O ' ' A' ' 108' ' ' GLN . 2.5 pt20 -58.62 -37.95 76.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.141 . . . . 0.0 110.323 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 112' ' ' ARG . . . . . 0.417 ' HD3' ' N ' ' A' ' 113' ' ' ARG . 0.0 OUTLIER -67.49 -58.89 3.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 110.292 -179.985 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 113' ' ' ARG . . . . . 0.417 ' N ' ' HD3' ' A' ' 112' ' ' ARG . 6.2 mtt180 -46.33 -39.43 10.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.103 . . . . 0.0 110.335 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 114' ' ' VAL . . . . . 0.48 HG23 ' O ' ' A' ' 110' ' ' VAL . 39.7 t -61.83 -54.07 39.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.572 1.17 . . . . 0.0 109.309 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 37.1 m -51.57 -37.44 49.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.125 . . . . 0.0 110.06 179.934 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -77.13 -36.35 55.51 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.474 1.109 . . . . 0.0 110.318 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -65.93 -40.49 91.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.457 1.098 . . . . 0.0 109.301 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 5.2 mm-40 -76.78 -15.86 59.63 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 0.0 110.282 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -77.23 -52.03 9.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.277 -179.953 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 20.5 mt-10 -53.11 -45.93 68.51 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.469 1.106 . . . . 0.0 110.325 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 1.4 m -49.5 -66.25 0.43 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.146 . . . . 0.0 110.017 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 122' ' ' ILE . . . . . . . . . . . . . 2.1 mt -59.5 -67.2 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.484 1.115 . . . . 0.0 109.282 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . 64.62 151.1 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.488 1.117 . . . . 0.0 109.337 -179.95 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -57.85 -58.12 9.78 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.097 . . . . 0.0 110.244 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -40.73 117.1 0.79 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 109.973 -179.961 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . -64.81 158.89 43.76 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.455 1.097 . . . . 0.0 110.996 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 161.99 37.78 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.529 1.805 . . . . 0.0 111.015 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 88.4 p -119.71 108.02 13.92 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.514 1.134 . . . . 0.0 110.004 -179.96 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 23.2 t 64.78 101.78 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.527 1.142 . . . . 0.0 109.995 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.007 0 O-C-N 124.472 1.107 . . . . 0.0 110.988 -179.995 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.029 0 N-CA-C 110.976 -0.85 . . . . 0.0 110.976 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 4.0 m -121.38 93.99 4.19 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 0.766 . . . . 0.0 110.024 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -170.91 142.96 1.96 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 110.007 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 167.46 142.59 3.5 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.478 1.112 . . . . 0.0 111.025 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 20.2 t -106.76 92.67 4.2 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 0.745 . . . . 0.0 110.02 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 2.0 m 64.23 115.35 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.112 . . . . 0.0 109.997 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 136.37 -165.52 24.95 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.537 1.148 . . . . 0.0 111.035 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 8.0 pt20 -168.18 63.88 0.07 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.491 0.76 . . . . 0.0 110.305 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.434 ' O ' ' N ' ' A' ' 11' ' ' ASP . 4.5 mm? -71.03 162.05 30.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.545 1.153 . . . . 0.0 109.275 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.445 ' O ' HD11 ' A' ' 15' ' ' ILE . 2.1 mtp85 -62.0 80.17 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.515 1.134 . . . . 0.0 110.34 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . 0.434 ' N ' ' O ' ' A' ' 9' ' ' LEU . 4.0 m-20 -74.85 155.77 37.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.304 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' PHE . . . . . 0.616 ' CE2' ' CD2' ' A' ' 74' ' ' LEU . 32.9 t80 -48.56 -49.6 35.75 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.124 . . . . 0.0 110.998 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -68.28 -25.66 65.27 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 110.007 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 66.2 m -79.64 -31.4 41.54 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.526 1.142 . . . . 0.0 110.016 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . 0.794 HD12 HD11 ' A' ' 77' ' ' LEU . 69.9 mt -83.61 -45.89 18.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.486 1.116 . . . . 0.0 109.302 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' ILE . . . . . 0.926 HD13 HD11 ' A' ' 96' ' ' LEU . 0.4 OUTLIER -51.97 -64.89 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.546 1.154 . . . . 0.0 109.286 -179.997 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 18.1 mt-30 -40.53 -43.91 1.96 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.54 1.15 . . . . 0.0 110.354 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 46.3 m -65.54 -44.09 87.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 110.39 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . 0.425 ' N ' ' O ' ' A' ' 16' ' ' ILE . 26.0 m -60.77 -54.03 50.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 0.0 108.343 179.949 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 18.8 t -43.81 -51.28 7.46 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.109 . . . . 0.0 109.96 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -57.47 -58.47 14.41 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.554 1.159 . . . . 0.0 110.996 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 61.4 m-20 -41.58 -58.96 1.76 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 0.763 . . . . 0.0 109.289 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 39.6 mt -44.12 -58.85 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.127 . . . . 0.0 109.257 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 4.5 mm-40 -43.94 -60.01 2.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 110.314 -179.948 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' ARG . . . . . 0.573 ' HB3' HD13 ' A' ' 63' ' ' LEU . 2.0 mpt_? -48.21 -53.25 17.63 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.549 1.155 . . . . 0.0 110.267 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.856 ' HA ' HG23 ' A' ' 60' ' ' THR . 91.7 mt -45.68 -53.96 1.88 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.545 1.153 . . . . 0.0 109.316 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -64.47 -35.86 82.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 109.979 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' GLN . . . . . 0.415 ' O ' ' N ' ' A' ' 31' ' ' ALA . 8.3 mt-30 -60.48 -64.93 0.78 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 110.31 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.545 ' HB3' ' OG1' ' A' ' 60' ' ' THR . . . -46.54 -41.78 14.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 0.0 109.364 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' THR . . . . . 0.782 HG23 HG21 ' A' ' 110' ' ' VAL . 1.5 m -57.92 -34.08 69.47 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.474 1.109 . . . . 0.0 110.451 179.931 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.415 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -72.01 -39.51 69.15 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 109.316 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' GLN . . . . . 0.656 ' HB3' HD13 ' A' ' 56' ' ' LEU . 0.5 OUTLIER -58.61 -46.19 87.57 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 110.313 -179.995 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.714 HG22 ' CE ' ' A' ' 37' ' ' MET . 3.5 mt -59.33 -42.79 88.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.474 1.109 . . . . 0.0 109.308 179.958 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . 0.563 ' CE ' HG22 ' A' ' 30' ' ' THR . 22.3 mtmt -66.52 -40.0 88.92 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.44 1.087 . . . . 0.0 109.305 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 2.1 m-20 -68.24 -48.12 65.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.577 ' O ' HD12 ' A' ' 40' ' ' LEU . 16.2 mt -64.78 -14.68 59.89 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.11 . . . . 0.0 109.267 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . 0.714 ' CE ' HG22 ' A' ' 33' ' ' ILE . 2.3 ttm -75.96 -50.47 14.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.478 1.111 . . . . 0.0 110.977 180.0 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -53.66 -41.26 66.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 0.0 110.017 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.499 ' OE1' HD13 ' A' ' 49' ' ' LEU . 4.1 pt20 -73.59 -45.92 50.31 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.519 1.137 . . . . 0.0 110.304 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 1.05 ' CD1' HD11 ' A' ' 53' ' ' LEU . 8.9 mt -49.13 -39.98 30.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 0.0 109.284 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -40.53 -66.45 0.84 Allowed Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.523 1.139 . . . . 0.0 110.995 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 9.6 p -60.93 161.96 7.57 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.442 0.731 . . . . 0.0 110.414 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -102.01 133.33 47.0 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 0.0 109.281 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 2.0 pt20 173.49 43.83 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.52 1.137 . . . . 0.0 110.291 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER 58.52 107.87 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.114 . . . . 0.0 109.276 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . 0.698 ' HB3' HD12 ' A' ' 49' ' ' LEU . 0.3 OUTLIER -127.61 64.9 1.35 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 0.0 109.978 179.987 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -88.9 -44.77 10.22 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.503 1.127 . . . . 0.0 110.027 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 5.0 tptm -69.91 -22.56 63.2 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.46 1.1 . . . . 0.0 109.307 179.949 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.698 HD12 ' HB3' ' A' ' 46' ' ' SER . 0.3 OUTLIER -79.19 -63.58 1.38 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.464 1.103 . . . . 0.0 109.271 -179.942 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -44.31 -42.67 6.9 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.512 1.132 . . . . 0.0 110.301 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 2.0 pt-20 -71.45 -30.77 66.42 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.5 1.125 . . . . 0.0 110.316 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 52' ' ' ASN . . . . . 0.47 ' N ' ' O ' ' A' ' 49' ' ' LEU . 1.2 m-20 -68.74 -40.34 79.9 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.502 1.126 . . . . 0.0 109.315 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 53' ' ' LEU . . . . . 1.05 HD11 ' CD1' ' A' ' 40' ' ' LEU . 39.9 mt -54.65 -59.69 4.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 16.4 mt-30 -58.31 -21.46 49.26 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.517 1.136 . . . . 0.0 110.314 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -85.35 -26.88 26.23 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 110.3 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.656 HD13 ' HB3' ' A' ' 32' ' ' GLN . 5.1 mt -84.19 -27.39 28.08 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.493 1.12 . . . . 0.0 109.286 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 57' ' ' GLN . . . . . 0.571 HE22 HG11 ' A' ' 114' ' ' VAL . 66.9 mt-30 -76.56 -52.86 8.93 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.48 1.113 . . . . 0.0 110.286 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 58' ' ' HIS . . . . . 0.436 ' CD2' HE21 ' A' ' 62' ' ' GLN . 3.5 t-160 -51.63 -57.96 7.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.133 . . . . 0.0 109.615 179.965 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -43.14 -60.29 1.72 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 109.969 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 60' ' ' THR . . . . . 0.856 HG23 ' HA ' ' A' ' 26' ' ' ILE . 95.5 m -58.05 -41.95 84.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 110.397 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -43.73 -53.29 5.96 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 109.302 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 62' ' ' GLN . . . . . 0.453 ' HA ' ' CE ' ' A' ' 65' ' ' LYS . 2.5 mt-30 -66.55 -57.84 6.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.496 1.123 . . . . 0.0 110.307 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 63' ' ' LEU . . . . . 0.573 HD13 ' HB3' ' A' ' 25' ' ' ARG . 7.4 mt -39.55 -37.82 0.53 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 109.312 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -66.56 -65.99 0.61 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 0.0 109.27 -179.959 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . 0.453 ' CE ' ' HA ' ' A' ' 62' ' ' GLN . 6.4 ptpt -47.95 -44.3 30.08 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.539 1.149 . . . . 0.0 109.282 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -53.21 -44.04 67.7 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 0.0 110.274 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 12.6 m -60.24 -44.38 95.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 110.421 179.939 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 25.3 t-20 -54.09 -41.19 67.96 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.534 1.146 . . . . 0.0 109.279 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -65.19 -40.97 94.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.109 . . . . 0.0 110.324 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.426 HD22 HG23 ' A' ' 15' ' ' ILE . 91.2 mt -71.32 -44.15 65.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 0.0 109.303 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 71' ' ' LEU . . . . . 0.858 HD13 ' SD ' ' A' ' 97' ' ' MET . 87.8 mt -60.46 -20.52 60.2 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.539 1.149 . . . . 0.0 109.32 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . 0.415 ' HG2' ' N ' ' A' ' 73' ' ' GLU . 0.0 OUTLIER -89.63 -36.68 15.14 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 109.277 -179.98 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 73' ' ' GLU . . . . . 0.439 ' HG3' HD13 ' A' ' 15' ' ' ILE . 5.8 pt-20 -76.92 -27.96 55.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 110.311 -179.959 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 74' ' ' LEU . . . . . 0.616 ' CD2' ' CE2' ' A' ' 12' ' ' PHE . 0.3 OUTLIER -59.06 -68.96 0.22 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.125 . . . . 0.0 109.293 179.969 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -55.05 -26.04 40.73 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.475 1.11 . . . . 0.0 110.987 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -60.39 -39.91 89.01 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.477 0.751 . . . . 0.0 109.996 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . 0.794 HD11 HD12 ' A' ' 15' ' ' ILE . 49.9 mt -47.61 157.38 0.58 Allowed Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.476 1.11 . . . . 0.0 109.309 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 179.11 6.39 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.476 1.777 . . . . 0.0 111.018 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -113.93 148.27 39.56 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.518 1.136 . . . . 0.0 109.312 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 166.84 28.36 Favored 'Trans proline' 0 C--N 1.361 1.202 0 O-C-N 124.462 1.769 . . . . 0.0 110.985 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -68.68 -33.03 73.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 109.284 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -79.77 132.34 36.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 110.027 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 51.6 m -74.64 -23.87 58.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 110.382 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 27.3 p -66.03 -34.6 78.45 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 110.006 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 26.3 mm-40 -83.06 -16.55 46.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 110.256 -179.934 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 69.0 mt-30 -70.37 -51.77 27.38 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.484 1.115 . . . . 0.0 110.29 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 87' ' ' ARG . . . . . 0.436 ' CG ' ' N ' ' A' ' 88' ' ' GLN . 0.0 OUTLIER -61.67 -50.72 71.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 0.0 110.283 -179.998 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 88' ' ' GLN . . . . . 0.436 ' N ' ' CG ' ' A' ' 87' ' ' ARG . 16.0 mt-30 -50.78 -39.14 51.82 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.484 1.115 . . . . 0.0 110.307 -179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 3.2 mt-30 -60.8 -65.24 0.72 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 0.0 110.338 179.944 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 13.8 ptm180 -56.96 -33.51 67.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 110.322 179.962 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . 0.416 ' HA ' HD23 ' A' ' 91' ' ' LEU . 24.5 mt -62.11 -63.53 1.22 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 0.0 109.304 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 21.2 mm100 -44.48 -42.15 6.88 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.114 . . . . 0.0 110.343 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 93' ' ' LYS . . . . . 0.494 ' HA ' HD12 ' A' ' 96' ' ' LEU . 2.7 ttpt -68.57 -51.97 36.84 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.542 1.151 . . . . 0.0 109.283 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 4.5 mm-40 -41.81 -45.65 3.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.532 1.145 . . . . 0.0 110.324 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 4.8 mmp_? -69.33 -46.81 66.17 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.459 1.099 . . . . 0.0 110.291 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 96' ' ' LEU . . . . . 0.926 HD11 HD13 ' A' ' 16' ' ' ILE . 19.5 mt -49.4 -47.65 47.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 109.331 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 97' ' ' MET . . . . . 0.858 ' SD ' HD13 ' A' ' 71' ' ' LEU . 33.5 mmm -59.76 -55.73 30.68 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.449 1.093 . . . . 0.0 111.0 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -58.93 -33.51 70.66 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.478 1.112 . . . . 0.0 109.33 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 16.8 m-20 -70.02 -57.79 4.59 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 109.311 179.95 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 27.9 t80 -52.05 -31.47 30.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.145 . . . . 0.0 111.016 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -67.86 -57.15 6.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 110.005 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -47.45 -44.22 24.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.482 1.114 . . . . 0.0 109.331 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -69.8 -36.04 75.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.564 1.165 . . . . 0.0 109.313 179.962 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 11.7 tp -62.49 -63.11 1.33 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 109.295 -179.962 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 40.6 t30 -42.66 -40.65 2.83 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 109.268 -179.96 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 106' ' ' ASN . . . . . 0.486 ' HB3' HG21 ' A' ' 30' ' ' THR . 0.9 OUTLIER -55.03 -57.62 10.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 109.318 -179.965 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 107' ' ' PHE . . . . . . . . . . . . . 6.5 t80 -51.94 -40.89 61.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.515 1.134 . . . . 0.0 110.995 179.96 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 108' ' ' GLN . . . . . 0.453 ' O ' ' N ' ' A' ' 111' ' ' GLN . 21.8 mt-30 -59.1 -66.33 0.52 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.544 1.153 . . . . 0.0 110.296 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -45.58 -27.19 0.71 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 0.0 109.325 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 110' ' ' VAL . . . . . 0.782 HG21 HG23 ' A' ' 30' ' ' THR . 16.8 t -81.11 -42.13 19.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.474 1.109 . . . . 0.0 109.318 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 111' ' ' GLN . . . . . 0.453 ' N ' ' O ' ' A' ' 108' ' ' GLN . 2.7 pt20 -56.55 -38.5 71.99 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.431 1.082 . . . . 0.0 110.317 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 1.1 tmm_? -66.05 -61.19 2.17 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 110.335 179.946 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -45.27 -39.2 6.26 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.459 1.1 . . . . 0.0 110.327 179.965 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 114' ' ' VAL . . . . . 0.705 HG23 ' O ' ' A' ' 110' ' ' VAL . 71.1 t -62.69 -47.09 94.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.428 1.08 . . . . 0.0 109.322 179.945 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 12.6 m -55.22 -53.18 59.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 110.037 179.968 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 14.0 mt-10 -47.75 -44.5 28.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 110.253 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.83 -42.69 89.82 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 0.0 109.267 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 18.7 mm-40 -74.36 -14.97 60.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 110.344 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 11.3 mttt -90.37 -29.55 17.97 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.112 . . . . 0.0 109.267 -179.953 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 6.4 mt-10 -76.39 -24.51 54.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 0.0 110.298 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 22.7 t -72.87 -61.42 1.82 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.484 1.115 . . . . 0.0 110.05 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 122' ' ' ILE . . . . . . . . . . . . . 2.2 mt -62.16 -58.31 8.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 109.35 179.955 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . 62.17 169.24 0.12 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 109.304 179.968 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 67.95 133.1 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.466 1.104 . . . . 0.0 110.266 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 3.9 t 62.18 89.74 0.08 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 110.012 179.961 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . 158.79 122.65 0.68 Allowed Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.481 1.113 . . . . 0.0 110.945 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.06 171.53 18.14 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.511 1.795 . . . . 0.0 110.998 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 128' ' ' SER . . . . . 0.445 ' O ' ' N ' ' A' ' 130' ' ' GLY . 6.6 t 63.72 149.69 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 109.997 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -62.41 80.03 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.458 1.099 . . . . 0.0 109.971 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 130' ' ' GLY . . . . . 0.445 ' N ' ' O ' ' A' ' 128' ' ' SER . . . . . . . . 0 CA--C 1.53 0.972 0 O-C-N 124.496 1.123 . . . . 0.0 110.986 179.947 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.975 0 N-CA-C 110.995 -0.842 . . . . 0.0 110.995 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 54.1 p -104.07 155.73 18.45 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.446 0.733 . . . . 0.0 109.985 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 99.2 p -173.99 167.68 4.24 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.558 1.161 . . . . 0.0 109.936 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 160.21 119.08 0.52 Allowed Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.517 1.136 . . . . 0.0 111.011 179.946 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . 0.468 ' CB ' ' HB2' ' A' ' 13' ' ' SER . 3.5 m -169.07 -177.32 2.88 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.544 0.791 . . . . 0.0 110.011 -179.965 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -149.06 170.88 17.38 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.462 1.101 . . . . 0.0 109.996 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -76.29 123.62 6.92 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.5 1.125 . . . . 0.0 110.975 -179.967 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -171.23 170.84 5.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.548 0.793 . . . . 0.0 110.304 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 2.1 mp -59.2 114.32 2.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 1.119 . . . . 0.0 109.33 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.408 ' O ' HD11 ' A' ' 15' ' ' ILE . 2.4 mtt-85 41.05 70.51 0.26 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.431 1.082 . . . . 0.0 110.288 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . 0.437 ' O ' ' N ' ' A' ' 14' ' ' SER . 11.0 t70 -78.25 155.82 30.05 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.518 1.137 . . . . 0.0 109.28 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' PHE . . . . . 0.43 ' CE1' HD11 ' A' ' 16' ' ' ILE . 23.9 t80 -42.05 -47.67 4.52 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.459 1.099 . . . . 0.0 110.999 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . 0.468 ' HB2' ' CB ' ' A' ' 5' ' ' SER . 0.1 OUTLIER -67.57 -35.54 79.21 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.123 . . . . 0.0 109.967 -179.956 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . 0.437 ' N ' ' O ' ' A' ' 11' ' ' ASP . 50.8 m -69.52 -35.21 75.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 109.98 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . 0.727 HD12 HD11 ' A' ' 77' ' ' LEU . 41.0 mt -76.66 -47.67 28.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.518 1.136 . . . . 0.0 109.282 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' ILE . . . . . 0.644 HD13 HD11 ' A' ' 96' ' ' LEU . 0.5 OUTLIER -52.99 -66.91 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.494 1.121 . . . . 0.0 109.334 179.997 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' GLN . . . . . 0.41 ' C ' ' O ' ' A' ' 16' ' ' ILE . 17.6 mt-30 -37.94 -53.99 1.31 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.476 1.11 . . . . 0.0 110.259 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 90.7 m -56.99 -50.01 74.0 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 110.429 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 25.1 m -50.92 -53.22 34.65 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.448 1.092 . . . . 0.0 108.268 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 29.5 t -43.04 -66.36 0.38 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.118 . . . . 0.0 110.005 -179.959 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -42.45 -63.22 1.93 Allowed Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.485 1.115 . . . . 0.0 111.002 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 59.6 m-20 -41.18 -59.49 1.5 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 0.761 . . . . 0.0 109.291 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . 0.64 ' HA ' HD12 ' A' ' 26' ' ' ILE . 41.6 mt -44.08 -62.54 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 109.338 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 57.5 mm-40 -42.29 -62.03 1.05 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 110.332 179.954 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -44.72 -57.36 3.74 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.508 1.13 . . . . 0.0 110.305 179.952 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.815 ' HA ' HG23 ' A' ' 60' ' ' THR . 18.3 mt -43.25 -56.25 0.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.096 . . . . 0.0 109.309 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -63.21 -35.42 80.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.129 . . . . 0.0 109.98 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' GLN . . . . . 0.443 ' O ' ' N ' ' A' ' 31' ' ' ALA . 2.3 mt-30 -63.15 -67.87 0.39 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 0.0 110.285 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.425 ' HB3' ' OG1' ' A' ' 60' ' ' THR . . . -49.13 -39.12 27.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 0.0 109.303 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 1.7 m -64.25 -27.67 69.21 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.492 1.12 . . . . 0.0 110.435 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.443 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -74.86 -37.53 62.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.139 . . . . 0.0 109.336 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' GLN . . . . . 0.538 HE21 HD11 ' A' ' 36' ' ' LEU . 0.9 OUTLIER -68.24 -40.7 81.9 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.479 1.112 . . . . 0.0 110.3 -179.993 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.489 HG22 ' CE ' ' A' ' 37' ' ' MET . 12.5 mt -58.28 -37.48 63.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.248 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . 0.682 ' HD2' HG21 ' A' ' 110' ' ' VAL . 9.8 mtpt -79.06 -23.52 44.15 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 109.355 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 40.2 t-20 -82.88 -38.77 22.46 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.496 1.122 . . . . 0.0 109.308 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.573 HD13 ' HB3' ' A' ' 52' ' ' ASN . 15.8 mt -80.17 -14.15 58.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 0.0 109.315 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . 0.489 ' CE ' HG22 ' A' ' 33' ' ' ILE . 4.4 ttm -65.5 -54.47 27.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.127 . . . . 0.0 111.013 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 13.8 t -58.86 -44.8 91.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 0.0 109.998 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.568 ' NE2' HD23 ' A' ' 36' ' ' LEU . 40.7 mt-30 -43.82 -67.92 0.24 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.51 1.131 . . . . 0.0 110.338 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 0.774 ' CD2' HD11 ' A' ' 53' ' ' LEU . 2.2 pp -62.13 -23.45 66.56 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.538 1.149 . . . . 0.0 109.286 179.96 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -87.15 43.51 3.22 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.501 1.126 . . . . 0.0 111.036 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 13.7 m -143.25 -50.21 0.33 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.475 0.75 . . . . 0.0 110.422 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -112.6 -168.41 1.32 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 109.243 -179.959 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -133.06 70.35 1.47 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.539 1.149 . . . . 0.0 110.337 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER 165.34 92.23 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.471 1.107 . . . . 0.0 109.245 180.0 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -170.78 92.74 0.18 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.124 . . . . 0.0 109.994 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 10.8 t -86.44 -31.98 21.1 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.533 1.146 . . . . 0.0 109.965 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.69 -38.49 55.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.432 1.083 . . . . 0.0 109.275 -179.962 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.814 HD23 ' N ' ' A' ' 49' ' ' LEU . 0.1 OUTLIER -73.77 -62.74 1.39 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.528 1.142 . . . . 0.0 109.264 -179.982 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 4.1 mt-30 -38.74 -41.5 0.72 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.482 1.114 . . . . 0.0 110.283 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 14.4 mm-40 -73.19 -43.08 61.96 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 110.294 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 52' ' ' ASN . . . . . 0.573 ' HB3' HD13 ' A' ' 36' ' ' LEU . 2.4 t-20 -55.58 -51.98 65.29 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.437 1.085 . . . . 0.0 109.284 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 53' ' ' LEU . . . . . 0.774 HD11 ' CD2' ' A' ' 40' ' ' LEU . 33.4 mt -43.74 -70.13 0.11 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.465 1.103 . . . . 0.0 109.304 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 2.6 mm-40 -40.86 -65.65 0.4 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.446 1.091 . . . . 0.0 110.262 -179.967 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -40.94 -51.35 3.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.529 1.143 . . . . 0.0 110.34 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 2.2 mt -55.09 -57.35 12.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.13 . . . . 0.0 109.27 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 57' ' ' GLN . . . . . 0.677 ' NE2' HG11 ' A' ' 114' ' ' VAL . 42.4 mt-30 -48.06 -65.74 0.52 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 110.301 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 4.0 t60 -45.01 -54.33 6.72 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.462 1.101 . . . . 0.0 109.591 -179.959 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 36.3 t -46.13 -49.78 16.29 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.465 1.103 . . . . 0.0 110.004 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 60' ' ' THR . . . . . 0.815 HG23 ' HA ' ' A' ' 26' ' ' ILE . 99.1 m -70.23 -35.12 73.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.541 1.151 . . . . 0.0 110.367 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 3.8 t30 -51.49 -56.7 11.89 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.56 1.162 . . . . 0.0 109.326 -179.967 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 62' ' ' GLN . . . . . 0.417 ' O ' ' C ' ' A' ' 63' ' ' LEU . 1.6 mm-40 -55.22 -62.47 1.65 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.465 1.103 . . . . 0.0 110.303 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 63' ' ' LEU . . . . . 0.417 ' C ' ' O ' ' A' ' 62' ' ' GLN . 9.0 mt -38.53 -61.11 0.74 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.491 1.119 . . . . 0.0 109.275 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -42.78 -57.57 2.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 109.316 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -42.0 -55.0 3.32 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.466 1.104 . . . . 0.0 109.307 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -59.5 -46.21 89.48 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 110.294 179.96 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 1.3 m -50.7 -57.29 8.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.122 . . . . 0.0 110.426 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 14.5 t-20 -54.27 -42.18 69.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.305 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -60.92 -44.52 97.07 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.479 1.112 . . . . 0.0 110.258 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.469 HD22 HG23 ' A' ' 15' ' ' ILE . 66.7 mt -65.83 -50.25 65.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 109.307 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 71' ' ' LEU . . . . . 0.514 HD13 ' HE2' ' A' ' 97' ' ' MET . 97.0 mt -52.17 -22.05 3.92 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.51 1.131 . . . . 0.0 109.297 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 9.8 mtpp -87.48 -40.13 14.59 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 0.0 109.277 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 73' ' ' GLU . . . . . 0.462 ' HG3' HD13 ' A' ' 15' ' ' ILE . 5.7 pt-20 -73.14 -23.71 60.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 0.0 110.304 180.0 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 74' ' ' LEU . . . . . 0.76 HD13 ' HB2' ' A' ' 93' ' ' LYS . 0.6 OUTLIER -59.76 -69.3 0.22 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.519 1.137 . . . . 0.0 109.322 -179.99 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -55.33 -28.54 50.57 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.467 1.105 . . . . 0.0 110.983 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 1.4 t -54.9 -41.75 71.32 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 0.778 . . . . 0.0 109.996 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . 0.727 HD11 HD12 ' A' ' 15' ' ' ILE . 61.2 mt -43.02 157.42 0.24 Allowed Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.508 1.13 . . . . 0.0 109.342 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 173.96 13.61 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.483 1.78 . . . . 0.0 111.024 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.1 mt -116.29 146.88 38.3 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.542 1.152 . . . . 0.0 109.276 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 143.51 29.04 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.507 1.793 . . . . 0.0 110.992 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 2.3 mp -49.14 -26.65 2.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 109.328 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -91.95 147.1 23.22 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.526 1.141 . . . . 0.0 110.036 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 83' ' ' THR . . . . . 0.434 ' O ' ' N ' ' A' ' 86' ' ' GLN . 68.9 m -82.22 -42.75 18.54 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.476 1.11 . . . . 0.0 110.393 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -41.05 -41.45 1.71 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.996 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 31.6 mm-40 -77.73 -38.38 47.22 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 110.339 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 86' ' ' GLN . . . . . 0.434 ' N ' ' O ' ' A' ' 83' ' ' THR . 58.0 mt-30 -49.17 -44.25 42.7 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.472 1.107 . . . . 0.0 110.241 -179.957 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 13.0 mmm-85 -69.48 -64.35 0.89 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 110.3 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 4.0 mt-30 -42.05 -29.89 0.25 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 110.345 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 13.3 mt-30 -76.45 -69.78 0.49 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.49 1.119 . . . . 0.0 110.305 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 90' ' ' ARG . . . . . 0.5 ' O ' ' CG ' ' A' ' 94' ' ' GLU . 3.4 ptt180 -51.9 -35.48 45.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.132 . . . . 0.0 110.269 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 89.5 mt -59.78 -32.5 70.67 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 1.115 . . . . 0.0 109.303 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -76.38 -59.54 2.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 110.291 -180.0 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 93' ' ' LYS . . . . . 0.76 ' HB2' HD13 ' A' ' 74' ' ' LEU . 1.0 OUTLIER -57.39 -38.71 74.7 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 0.0 109.317 -179.998 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 94' ' ' GLU . . . . . 0.5 ' CG ' ' O ' ' A' ' 90' ' ' ARG . 3.9 mm-40 -52.96 -51.11 62.58 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.527 1.142 . . . . 0.0 110.311 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -61.9 -37.84 86.14 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.445 1.09 . . . . 0.0 110.331 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 96' ' ' LEU . . . . . 0.644 HD11 HD13 ' A' ' 16' ' ' ILE . 30.4 mt -56.21 -46.94 79.27 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.462 1.101 . . . . 0.0 109.254 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 97' ' ' MET . . . . . 0.514 ' HE2' HD13 ' A' ' 71' ' ' LEU . 0.0 OUTLIER -57.49 -53.34 59.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.102 . . . . 0.0 111.018 179.992 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -62.07 -61.12 2.7 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 0.0 109.29 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 23.3 m-20 -39.66 -53.46 2.16 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.522 1.138 . . . . 0.0 109.293 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 10.5 t80 -54.34 -58.1 8.69 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 0.0 111.001 179.961 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . 0.543 ' O ' ' N ' ' A' ' 105' ' ' ASN . 0.0 OUTLIER -41.44 -69.75 0.13 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.487 1.117 . . . . 0.0 110.002 -179.999 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 102' ' ' ALA . . . . . 0.459 ' C ' ' O ' ' A' ' 101' ' ' SER . . . -35.89 -42.34 0.27 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.54 1.15 . . . . 0.0 109.259 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -75.07 -50.67 15.66 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.483 1.114 . . . . 0.0 109.284 -179.959 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . 0.703 HD13 ' N ' ' A' ' 105' ' ' ASN . 0.2 OUTLIER -57.59 -56.49 21.24 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 0.0 109.266 -179.973 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 105' ' ' ASN . . . . . 0.703 ' N ' HD13 ' A' ' 104' ' ' LEU . 24.7 t-20 -43.8 -46.6 7.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 0.0 109.271 -179.951 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 106' ' ' ASN . . . . . . . . . . . . . 2.6 m-20 -54.35 -49.2 70.34 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.465 1.103 . . . . 0.0 109.318 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 107' ' ' PHE . . . . . 0.5 ' CZ ' ' HB ' ' A' ' 60' ' ' THR . 7.2 t80 -59.55 -37.48 78.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.135 . . . . 0.0 110.987 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 3.7 mt-30 -61.74 -54.6 40.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.447 1.092 . . . . 0.0 110.285 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -57.99 -23.92 55.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 109.303 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 110' ' ' VAL . . . . . 0.778 ' O ' HG23 ' A' ' 114' ' ' VAL . 9.8 t -86.16 -29.67 6.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 109.307 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 111' ' ' GLN . . . . . . . . . . . . . 1.5 pt20 -73.21 -34.47 65.95 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 110.275 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -80.95 -20.84 41.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 110.297 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -88.97 -29.67 19.36 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.472 1.108 . . . . 0.0 110.26 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 114' ' ' VAL . . . . . 0.778 HG23 ' O ' ' A' ' 110' ' ' VAL . 31.1 t -70.21 -53.55 22.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.452 1.095 . . . . 0.0 109.281 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 44.3 m -55.54 -30.95 61.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 110.021 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 -79.59 -35.31 39.85 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 0.0 110.279 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -64.46 -43.02 95.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.559 1.162 . . . . 0.0 109.343 179.95 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 118' ' ' GLU . . . . . 0.446 ' O ' HD12 ' A' ' 122' ' ' ILE . 5.8 mm-40 -71.1 -22.5 62.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 110.311 179.96 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 11.8 tttt -66.0 -64.7 0.8 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.123 . . . . 0.0 109.317 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 16.7 mt-10 -44.9 -47.71 11.21 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 0.0 110.314 179.943 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 3.3 t -42.9 -61.11 1.36 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.536 1.148 . . . . 0.0 109.952 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 122' ' ' ILE . . . . . 0.446 HD12 ' O ' ' A' ' 118' ' ' GLU . 2.3 mp -75.12 -66.73 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 0.0 109.312 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -45.52 168.27 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 0.0 109.308 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 7.9 mtm-85 -38.67 136.83 0.68 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.542 1.151 . . . . 0.0 110.281 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 17.1 t -177.86 144.23 0.35 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.455 1.097 . . . . 0.0 110.002 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . -69.89 123.21 12.64 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.44 1.087 . . . . 0.0 111.013 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 178.56 7.11 Favored 'Trans proline' 0 C--N 1.359 1.114 0 O-C-N 124.521 1.801 . . . . 0.0 110.988 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -102.02 80.26 1.98 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.126 . . . . 0.0 110.031 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 5.3 t 73.06 92.47 0.08 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.522 1.139 . . . . 0.0 109.991 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.994 0 O-C-N 124.536 1.148 . . . . 0.0 110.989 179.986 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.999 0 N-CA-C 110.973 -0.851 . . . . 0.0 110.973 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 3.7 m -57.44 167.64 0.95 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 0.741 . . . . 0.0 109.991 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 21.4 t -127.6 142.96 51.22 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 109.984 -179.959 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -135.95 -167.23 11.2 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.504 1.127 . . . . 0.0 110.973 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 27.2 t -163.63 135.71 5.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.513 0.773 . . . . 0.0 109.972 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 176.32 -59.57 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.971 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -134.85 -158.97 8.56 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.519 1.137 . . . . 0.0 110.982 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 11.2 tt0 -124.54 65.32 1.09 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.43 0.723 . . . . 0.0 110.264 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 2.1 mm? -97.59 122.48 40.71 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.553 1.158 . . . . 0.0 109.288 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 4.0 mtt-85 -69.31 73.39 0.33 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.508 1.13 . . . . 0.0 110.322 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . 0.416 ' O ' ' N ' ' A' ' 14' ' ' SER . 1.3 m-20 -86.11 154.29 21.48 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.585 1.178 . . . . 0.0 109.267 -179.965 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' PHE . . . . . 0.574 ' CE1' HD11 ' A' ' 16' ' ' ILE . 34.9 t80 -43.9 -46.91 8.28 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.126 . . . . 0.0 110.958 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -66.55 -33.14 75.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 110.013 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . 0.416 ' N ' ' O ' ' A' ' 11' ' ' ASP . 27.3 m -73.43 -40.6 64.11 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 110.037 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . 0.796 HD12 HD11 ' A' ' 77' ' ' LEU . 36.3 mt -71.08 -48.0 58.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.1 . . . . 0.0 109.299 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' ILE . . . . . 0.77 HG12 HD11 ' A' ' 74' ' ' LEU . 0.5 OUTLIER -52.96 -66.36 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 109.342 179.955 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 1.6 mt-30 -40.11 -45.74 2.04 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 110.303 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 63.2 m -64.66 -46.83 80.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.108 . . . . 0.0 110.4 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 40.9 m -52.4 -51.74 57.45 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.131 . . . . 0.0 108.332 179.969 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 5.2 t -51.0 -58.67 5.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 110.025 179.953 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -47.68 -62.97 3.73 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.484 1.115 . . . . 0.0 111.012 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 32.1 m-20 -40.92 -57.67 1.91 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 0.746 . . . . 0.0 109.296 179.944 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . 0.57 ' HA ' HD12 ' A' ' 26' ' ' ILE . 54.9 mt -44.33 -62.33 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 0.0 109.284 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 84.4 mm-40 -40.35 -62.62 0.73 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.572 1.17 . . . . 0.0 110.321 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' ARG . . . . . . . . . . . . . 2.1 mpt_? -46.4 -54.73 8.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.14 . . . . 0.0 110.303 179.966 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.749 ' HA ' HG23 ' A' ' 60' ' ' THR . 59.2 mt -45.01 -54.72 1.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.138 . . . . 0.0 109.281 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -65.99 -37.38 85.79 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.548 1.155 . . . . 0.0 110.047 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' GLN . . . . . 0.419 ' O ' ' N ' ' A' ' 31' ' ' ALA . 4.1 mt-30 -61.02 -64.25 1.02 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.118 . . . . 0.0 110.301 179.964 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -49.52 -38.37 30.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 109.282 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' THR . . . . . 0.721 HG23 HG21 ' A' ' 110' ' ' VAL . 1.4 m -64.05 -27.48 69.14 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.444 1.09 . . . . 0.0 110.397 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.419 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -75.58 -41.91 53.39 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.495 1.122 . . . . 0.0 109.327 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' GLN . . . . . 0.466 ' O ' ' N ' ' A' ' 36' ' ' LEU . 0.8 OUTLIER -63.24 -43.9 96.73 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.138 . . . . 0.0 110.31 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.947 HG22 ' HE1' ' A' ' 37' ' ' MET . 10.6 mt -53.46 -41.41 45.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.434 1.084 . . . . 0.0 109.295 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . 0.89 ' HE2' HG22 ' A' ' 110' ' ' VAL . 23.8 mttm -74.94 -31.47 61.51 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.13 . . . . 0.0 109.283 -179.954 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 9.3 t-20 -74.14 -30.88 62.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.461 1.101 . . . . 0.0 109.263 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.466 ' N ' ' O ' ' A' ' 32' ' ' GLN . 14.2 mt -87.6 -30.47 20.46 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.488 1.117 . . . . 0.0 109.305 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . 0.947 ' HE1' HG22 ' A' ' 33' ' ' ILE . 1.0 OUTLIER -50.96 -36.11 37.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.439 1.087 . . . . 0.0 110.985 -179.994 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 38' ' ' SER . . . . . 0.422 ' O ' ' N ' ' A' ' 41' ' ' GLY . 0.3 OUTLIER -50.89 -48.81 60.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.136 . . . . 0.0 109.965 -179.936 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 1.2 mp0 -41.13 -57.27 2.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 110.301 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 0.636 HD12 ' HA ' ' A' ' 37' ' ' MET . 1.1 mt -42.72 -40.67 2.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 109.273 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . 0.422 ' N ' ' O ' ' A' ' 38' ' ' SER . . . -72.14 68.73 1.1 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.46 1.1 . . . . 0.0 110.996 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 42' ' ' THR . . . . . 0.443 ' O ' ' CB ' ' A' ' 43' ' ' LYS . 0.6 OUTLIER -172.97 -46.89 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.455 0.739 . . . . 0.0 110.389 -179.991 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . 0.443 ' CB ' ' O ' ' A' ' 42' ' ' THR . 2.4 tttt 83.16 94.73 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 0.0 109.28 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -171.52 155.02 3.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.12 . . . . 0.0 110.255 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 29.8 m-20 -55.33 111.79 0.95 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 0.0 109.283 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . 0.424 ' CB ' ' HG ' ' A' ' 49' ' ' LEU . 0.3 OUTLIER -157.27 82.11 0.91 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 110.032 179.961 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 81.8 p -87.94 -34.27 18.17 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.466 1.104 . . . . 0.0 109.97 -179.956 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 4.0 mmtt -56.29 -30.58 62.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 109.27 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.774 HD23 ' N ' ' A' ' 49' ' ' LEU . 0.1 OUTLIER -79.17 -64.91 1.08 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.136 . . . . 0.0 109.304 -179.976 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 50' ' ' GLN . . . . . 0.589 ' HA ' HD12 ' A' ' 53' ' ' LEU . 21.7 mt-30 -38.36 -33.91 0.11 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.503 1.127 . . . . 0.0 110.318 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 1.9 mm-40 -69.36 -50.65 44.27 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.436 1.085 . . . . 0.0 110.329 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 52' ' ' ASN . . . . . 0.491 ' O ' ' N ' ' A' ' 56' ' ' LEU . 1.1 t-20 -52.79 -56.91 12.27 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.489 1.118 . . . . 0.0 109.317 179.946 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 53' ' ' LEU . . . . . 0.589 HD12 ' HA ' ' A' ' 50' ' ' GLN . 26.0 mt -38.9 -49.73 1.68 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.298 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 28.9 mt-30 -71.68 -38.38 70.63 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 1.13 . . . . 0.0 110.272 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . 0.452 ' N ' ' O ' ' A' ' 52' ' ' ASN . 1.1 pt20 -68.76 -16.2 63.73 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 110.291 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.491 ' N ' ' O ' ' A' ' 52' ' ' ASN . 2.6 mt -89.48 -46.82 8.42 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 109.28 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 57' ' ' GLN . . . . . 0.669 HE22 HG11 ' A' ' 114' ' ' VAL . 67.5 mt-30 -61.03 -44.59 97.17 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 110.296 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 19.1 t60 -59.96 -61.24 2.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.139 . . . . 0.0 109.576 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -42.95 -50.7 5.8 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.489 1.118 . . . . 0.0 110.031 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 60' ' ' THR . . . . . 0.749 HG23 ' HA ' ' A' ' 26' ' ' ILE . 94.0 m -63.03 -50.69 69.67 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 110.382 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 8.5 t-20 -44.05 -55.25 4.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.551 1.157 . . . . 0.0 109.28 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 62' ' ' GLN . . . . . 0.415 ' O ' ' C ' ' A' ' 63' ' ' LEU . 2.0 mm100 -57.05 -62.03 2.04 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 0.0 110.332 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 63' ' ' LEU . . . . . 0.415 ' C ' ' O ' ' A' ' 62' ' ' GLN . 12.5 mt -38.39 -59.49 0.89 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.299 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -45.46 -56.94 4.49 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.134 . . . . 0.0 109.298 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.45 -54.62 3.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 0.0 109.311 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 -59.52 -47.47 85.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 110.314 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 1.4 m -47.91 -58.12 4.81 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.486 1.116 . . . . 0.0 110.406 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 3.8 t-20 -53.79 -40.58 66.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.542 1.151 . . . . 0.0 109.322 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 4.8 mm-40 -63.2 -44.88 94.1 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.535 1.147 . . . . 0.0 110.292 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.462 HD22 HG23 ' A' ' 15' ' ' ILE . 71.3 mt -66.84 -49.69 64.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.138 . . . . 0.0 109.294 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 20.8 mt -52.14 -21.79 3.61 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 109.304 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 5.7 mtpm? -87.6 -41.48 13.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 0.0 109.324 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 73' ' ' GLU . . . . . 0.56 ' HG3' HD13 ' A' ' 15' ' ' ILE . 6.3 pt-20 -72.22 -26.35 62.0 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.513 1.133 . . . . 0.0 110.298 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 74' ' ' LEU . . . . . 0.77 HD11 HG12 ' A' ' 16' ' ' ILE . 0.4 OUTLIER -59.94 -67.22 0.41 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 0.0 109.294 -180.0 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -59.24 -21.5 53.69 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.516 1.135 . . . . 0.0 111.039 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -63.74 -38.55 91.53 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.49 0.759 . . . . 0.0 110.014 179.946 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . 0.796 HD11 HD12 ' A' ' 15' ' ' ILE . 50.5 mt -48.45 157.12 0.73 Allowed Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.564 1.165 . . . . 0.0 109.357 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 78' ' ' PRO . . . . . 0.717 ' C ' HD23 ' A' ' 79' ' ' LEU . 18.3 Cg_endo -74.98 171.41 18.37 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.531 1.806 . . . . 0.0 111.0 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 79' ' ' LEU . . . . . 0.769 ' N ' HD23 ' A' ' 79' ' ' LEU . 0.2 OUTLIER -106.46 146.19 32.52 Favored Pre-proline 0 C--N 1.324 -0.529 0 O-C-N 124.485 1.115 . . . . 0.0 109.281 -179.999 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 165.89 30.37 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.481 1.78 . . . . 0.0 110.979 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.6 -31.96 70.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 109.293 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -81.31 125.95 30.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.561 1.163 . . . . 0.0 109.972 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 22.3 m -66.84 -37.35 84.31 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.466 1.104 . . . . 0.0 110.369 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -50.67 -32.0 17.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.555 1.16 . . . . 0.0 109.96 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -84.87 -40.71 16.76 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.456 1.098 . . . . 0.0 110.307 -179.974 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 70.8 mt-30 -47.78 -51.94 20.57 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.139 . . . . 0.0 110.345 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.35 -57.09 10.33 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.129 . . . . 0.0 110.276 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 88' ' ' GLN . . . . . 0.46 ' O ' ' CG ' ' A' ' 92' ' ' GLN . 79.2 mm-40 -47.05 -35.44 6.87 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.491 1.12 . . . . 0.0 110.272 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 15.4 mt-30 -66.05 -68.8 0.34 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 110.355 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 10.3 ptm180 -52.54 -38.69 60.27 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 110.338 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 65.1 mt -60.8 -42.89 98.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.135 . . . . 0.0 109.272 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . 0.46 ' CG ' ' O ' ' A' ' 88' ' ' GLN . 0.0 OUTLIER -61.96 -39.51 92.38 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.125 . . . . 0.0 110.288 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 93' ' ' LYS . . . . . 0.447 ' HG3' HD13 ' A' ' 74' ' ' LEU . 2.3 ttpt -71.59 -43.44 66.26 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.588 1.18 . . . . 0.0 109.296 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 31.0 mm-40 -47.85 -48.46 30.95 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 110.296 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -65.98 -48.42 71.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 0.0 110.324 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 96' ' ' LEU . . . . . 0.711 HD11 HD13 ' A' ' 16' ' ' ILE . 53.6 mt -47.07 -49.45 21.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 0.0 109.311 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 63.1 mmm -56.8 -59.38 5.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 110.999 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -53.11 -41.34 64.91 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.468 1.105 . . . . 0.0 109.28 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 75.2 m-20 -58.95 -65.56 0.65 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 0.0 109.322 -179.956 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 32.3 t80 -44.19 -42.36 6.41 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.525 1.141 . . . . 0.0 110.995 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . 0.426 ' O ' ' N ' ' A' ' 104' ' ' LEU . 0.0 OUTLIER -57.03 -62.28 1.86 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.138 . . . . 0.0 109.94 -179.977 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -43.32 -40.72 3.71 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.111 . . . . 0.0 109.319 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -73.15 -41.53 63.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.101 . . . . 0.0 109.316 179.971 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . 0.426 ' N ' ' O ' ' A' ' 101' ' ' SER . 7.9 tp -59.15 -60.17 4.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 109.275 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 21.4 t-20 -41.16 -46.04 2.96 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.483 1.114 . . . . 0.0 109.335 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 106' ' ' ASN . . . . . 0.587 ' HB3' HG21 ' A' ' 30' ' ' THR . 1.4 m-20 -51.46 -60.28 3.31 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.489 1.118 . . . . 0.0 109.295 -179.974 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 107' ' ' PHE . . . . . . . . . . . . . 6.6 t80 -47.61 -43.87 26.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 111.03 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 108' ' ' GLN . . . . . 0.43 ' O ' ' N ' ' A' ' 111' ' ' GLN . 21.1 mt-30 -57.09 -64.88 0.73 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.549 1.155 . . . . 0.0 110.289 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -47.25 -25.64 1.0 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.565 1.166 . . . . 0.0 109.306 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 110' ' ' VAL . . . . . 0.89 HG22 ' HE2' ' A' ' 34' ' ' LYS . 25.0 t -83.08 -41.16 16.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.465 1.103 . . . . 0.0 109.291 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 111' ' ' GLN . . . . . 0.43 ' N ' ' O ' ' A' ' 108' ' ' GLN . 1.9 pt20 -56.69 -38.07 71.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 0.0 110.323 -179.952 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 1.6 tmm_? -70.7 -59.69 2.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.571 1.169 . . . . 0.0 110.316 179.943 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -49.26 -46.32 46.07 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.493 1.121 . . . . 0.0 110.278 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 114' ' ' VAL . . . . . 0.838 HG23 ' O ' ' A' ' 110' ' ' VAL . 71.3 t -54.2 -48.21 66.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.343 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 25.4 m -56.75 -40.37 75.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 109.978 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -72.87 -34.54 66.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.474 1.109 . . . . 0.0 110.286 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 9.2 mmtm -65.14 -42.44 93.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.449 1.093 . . . . 0.0 109.298 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 3.6 mm-40 -73.63 -21.25 60.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 0.0 110.307 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.73 -64.3 0.93 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 109.318 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 3.2 mt-10 -43.57 -41.73 4.7 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.487 1.117 . . . . 0.0 110.289 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.87 -66.24 0.42 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.557 1.161 . . . . 0.0 109.975 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 122' ' ' ILE . . . . . . . . . . . . . 2.3 mt -60.5 -57.79 10.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.479 1.112 . . . . 0.0 109.306 -179.957 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -42.6 151.95 0.11 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 2.1 mtt180 -90.74 153.0 20.59 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.5 1.125 . . . . 0.0 110.298 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 10.4 m 68.02 141.41 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.456 1.098 . . . . 0.0 110.028 -179.98 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . 162.39 162.71 13.81 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.504 1.128 . . . . 0.0 111.007 -179.98 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 55.81 4.05 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.507 1.793 . . . . 0.0 111.032 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 62.7 m -126.57 -58.89 1.31 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 110.066 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 65.46 115.87 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 0.0 109.956 179.937 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.011 0 O-C-N 124.469 1.106 . . . . 0.0 111.018 179.983 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.027 0 N-CA-C 110.992 -0.843 . . . . 0.0 110.992 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 54.93 168.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.454 0.738 . . . . 0.0 110.02 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -95.54 78.84 3.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.112 . . . . 0.0 110.027 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 142.19 73.3 0.03 OUTLIER Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.523 1.139 . . . . 0.0 110.998 -179.974 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 19.7 m -98.94 154.1 18.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 0.766 . . . . 0.0 110.005 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 6.3 m -96.67 58.91 1.72 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 110.017 179.96 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 43.12 90.82 0.01 OUTLIER Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.488 1.118 . . . . 0.0 111.028 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -144.76 121.09 10.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.597 0.822 . . . . 0.0 110.273 -179.957 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -170.89 -170.47 0.88 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.525 1.14 . . . . 0.0 109.303 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -129.69 50.79 2.13 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.133 . . . . 0.0 110.294 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . 0.406 ' O ' ' C ' ' A' ' 12' ' ' PHE . 4.0 t70 -95.81 160.55 14.42 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.527 1.142 . . . . 0.0 109.293 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' PHE . . . . . 0.663 ' CE2' HD22 ' A' ' 74' ' ' LEU . 22.6 t80 -36.86 -46.61 0.63 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 110.969 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . 0.409 ' O ' ' C ' ' A' ' 14' ' ' SER . 0.1 OUTLIER -63.82 -68.86 0.31 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.122 . . . . 0.0 109.974 -179.931 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . 0.409 ' C ' ' O ' ' A' ' 13' ' ' SER . 37.1 m -38.82 -45.23 1.13 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 109.987 179.958 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . 0.51 HG23 HD22 ' A' ' 70' ' ' LEU . 20.1 mt -67.02 -66.1 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 109.298 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' ILE . . . . . 0.702 HG12 HD11 ' A' ' 74' ' ' LEU . 0.6 OUTLIER -37.9 -62.91 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.5 1.125 . . . . 0.0 109.312 179.962 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' GLN . . . . . 0.411 ' C ' ' O ' ' A' ' 16' ' ' ILE . 29.1 mt-30 -37.85 -48.45 1.13 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 0.0 110.307 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 57.3 m -64.67 -44.09 91.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 110.397 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . 0.459 ' N ' ' O ' ' A' ' 16' ' ' ILE . 24.7 m -53.19 -62.35 1.71 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.124 . . . . 0.0 108.291 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 46.8 t -46.19 -58.76 3.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 109.999 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -49.91 -58.0 9.12 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.469 1.106 . . . . 0.0 110.996 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 97.2 m-20 -43.35 -56.81 3.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.48 0.753 . . . . 0.0 109.286 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . 0.487 HD11 ' HB2' ' A' ' 100' ' ' PHE . 43.3 mt -43.31 -60.53 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 2.6 mm-40 -42.3 -62.2 1.01 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 110.307 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' ARG . . . . . 0.421 ' HB3' HD13 ' A' ' 63' ' ' LEU . 1.7 mpt_? -46.77 -53.65 11.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 110.321 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.872 ' HA ' HG23 ' A' ' 60' ' ' THR . 91.2 mt -46.38 -54.6 1.98 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.449 1.093 . . . . 0.0 109.303 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 9.0 t -64.99 -32.72 74.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.129 . . . . 0.0 110.024 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' GLN . . . . . 0.435 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 4.6 mt-30 -64.82 -68.22 0.38 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.523 1.139 . . . . 0.0 110.296 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.528 ' HB3' ' OG1' ' A' ' 60' ' ' THR . . . -47.9 -42.97 28.34 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 109.273 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' THR . . . . . 0.437 HG22 ' CE ' ' A' ' 34' ' ' LYS . 1.8 m -59.97 -32.41 70.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.135 . . . . 0.0 110.379 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.435 ' HB3' ' O ' ' A' ' 28' ' ' GLN . . . -68.49 -42.95 77.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 109.305 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 32' ' ' GLN . . . . . 0.565 HE21 HD11 ' A' ' 36' ' ' LEU . 0.5 OUTLIER -60.58 -50.95 71.47 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.544 1.153 . . . . 0.0 110.279 179.986 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.64 HG22 ' CE ' ' A' ' 37' ' ' MET . 5.2 mt -49.49 -36.61 10.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.12 . . . . 0.0 109.301 -179.966 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . 0.663 ' HE2' HG21 ' A' ' 110' ' ' VAL . 23.0 mtmt -74.11 -31.2 62.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.55 1.156 . . . . 0.0 109.292 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . 0.429 ' N ' ' O ' ' A' ' 32' ' ' GLN . 64.5 t30 -76.37 -44.98 33.92 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.513 1.133 . . . . 0.0 109.304 -179.947 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.565 HD11 HE21 ' A' ' 32' ' ' GLN . 8.3 mt -72.41 -13.58 61.49 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.46 1.1 . . . . 0.0 109.313 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . 0.64 ' CE ' HG22 ' A' ' 33' ' ' ILE . 2.4 ttm -65.64 -65.12 0.72 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 0.0 110.981 179.996 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -55.69 -28.59 56.45 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.989 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 32.5 mt-30 -57.69 -57.4 12.9 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.438 1.086 . . . . 0.0 110.337 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 0.66 ' CD2' HD11 ' A' ' 53' ' ' LEU . 1.5 pp -74.47 -12.31 60.46 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 109.322 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -77.7 -37.84 29.29 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.478 1.111 . . . . 0.0 111.005 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 9.4 p -95.07 6.39 49.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 0.745 . . . . 0.0 110.35 -179.945 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 5.0 mmtt -159.53 80.51 0.74 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.134 . . . . 0.0 109.289 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 84.7 mt-30 -68.19 77.59 0.24 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.452 1.095 . . . . 0.0 110.31 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 1.4 t0 172.78 102.62 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.52 1.137 . . . . 0.0 109.301 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 169.92 121.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.527 1.142 . . . . 0.0 110.004 179.952 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -88.53 -57.09 3.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.127 . . . . 0.0 109.974 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.61 -59.82 1.28 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 109.339 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.439 ' O ' ' N ' ' A' ' 52' ' ' ASN . 0.1 OUTLIER -40.28 -65.84 0.37 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.44 1.087 . . . . 0.0 109.244 -179.996 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 50' ' ' GLN . . . . . 0.797 ' HA ' HD12 ' A' ' 53' ' ' LEU . 24.7 mt-30 -44.6 -47.64 10.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 110.308 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -55.61 -31.5 62.32 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.515 1.135 . . . . 0.0 110.284 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 52' ' ' ASN . . . . . 0.443 ' O ' HD12 ' A' ' 56' ' ' LEU . 4.6 t-20 -72.91 -43.36 62.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 109.293 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 53' ' ' LEU . . . . . 0.797 HD12 ' HA ' ' A' ' 50' ' ' GLN . 18.5 mt -52.27 -64.48 0.8 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.148 . . . . 0.0 109.307 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 54' ' ' GLN . . . . . . . . . . . . . 5.2 mt-30 -45.44 -64.62 0.68 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.435 1.085 . . . . 0.0 110.327 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -42.47 -52.95 4.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 0.0 110.313 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.443 HD12 ' O ' ' A' ' 52' ' ' ASN . 4.1 mt -52.39 -46.18 66.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.138 . . . . 0.0 109.282 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 57.1 mt-30 -61.59 -62.87 1.51 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.466 1.104 . . . . 0.0 110.267 -179.972 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 3.2 t-160 -42.09 -62.1 1.01 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.568 1.168 . . . . 0.0 109.61 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 59' ' ' SER . . . . . . . . . . . . . 4.2 t -41.54 -52.42 3.71 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 110.01 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 60' ' ' THR . . . . . 0.872 HG23 ' HA ' ' A' ' 26' ' ' ILE . 99.3 m -62.51 -41.03 98.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 110.395 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 3.0 t-20 -49.55 -64.27 0.86 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.135 . . . . 0.0 109.3 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 62' ' ' GLN . . . . . 0.429 ' O ' ' C ' ' A' ' 63' ' ' LEU . 2.0 mt-30 -51.81 -58.37 6.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.528 1.142 . . . . 0.0 110.274 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 63' ' ' LEU . . . . . 0.429 ' C ' ' O ' ' A' ' 62' ' ' GLN . 10.4 mt -38.38 -53.41 1.52 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.124 . . . . 0.0 109.331 -180.0 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -57.89 -50.92 71.7 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.519 1.137 . . . . 0.0 109.29 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 9.8 mtmt -47.1 -44.22 21.08 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.115 . . . . 0.0 109.341 179.939 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 47.3 mt-10 -67.3 -48.31 68.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 0.0 110.303 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 67' ' ' THR . . . . . . . . . . . . . 1.5 m -43.92 -58.9 2.52 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.459 1.099 . . . . 0.0 110.4 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 55.1 t30 -54.17 -56.95 13.26 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 109.248 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 5.9 mm-40 -51.35 -36.71 44.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 110.258 -179.965 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.516 ' CD2' ' OE2' ' A' ' 73' ' ' GLU . 28.6 mt -71.58 -51.56 22.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.301 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 71' ' ' LEU . . . . . 0.696 HD13 ' CE ' ' A' ' 97' ' ' MET . 56.2 mt -55.16 -19.14 6.99 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.469 1.106 . . . . 0.0 109.339 179.953 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 5.1 mtpp -83.74 -48.24 10.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.46 1.1 . . . . 0.0 109.272 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 73' ' ' GLU . . . . . 0.516 ' OE2' ' CD2' ' A' ' 70' ' ' LEU . 2.8 pt-20 -65.09 -29.96 70.87 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.536 1.147 . . . . 0.0 110.318 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 74' ' ' LEU . . . . . 0.702 HD11 HG12 ' A' ' 16' ' ' ILE . 1.6 mt -58.26 -69.98 0.16 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 109.325 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -50.11 -29.11 14.48 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.505 1.128 . . . . 0.0 111.0 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 76' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -61.5 -38.44 87.33 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.494 0.761 . . . . 0.0 109.998 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . 0.427 HD11 HD12 ' A' ' 15' ' ' ILE . 55.4 mt -51.59 156.84 2.06 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 0.0 109.278 -179.951 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 -178.97 4.55 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.453 1.765 . . . . 0.0 110.976 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.1 mt -113.12 150.36 42.84 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.12 . . . . 0.0 109.288 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 167.14 27.7 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.513 1.796 . . . . 0.0 111.006 179.965 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.6 -32.69 71.57 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.496 1.122 . . . . 0.0 109.321 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -82.99 131.98 35.16 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.121 . . . . 0.0 110.005 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 90.4 m -71.42 -29.44 64.91 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.477 1.111 . . . . 0.0 110.411 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 84' ' ' SER . . . . . 0.48 ' O ' ' CG ' ' A' ' 88' ' ' GLN . 48.7 m -57.74 -29.32 64.68 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.483 1.114 . . . . 0.0 109.983 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 50.2 mm-40 -88.68 -31.11 18.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 110.329 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 81.2 mt-30 -53.45 -63.45 1.14 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 110.316 179.955 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 87' ' ' ARG . . . . . 0.425 ' CG ' ' N ' ' A' ' 88' ' ' GLN . 3.2 ptm180 -58.29 -50.81 72.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.133 . . . . 0.0 110.254 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 88' ' ' GLN . . . . . 0.48 ' CG ' ' O ' ' A' ' 84' ' ' SER . 57.8 mm-40 -49.83 -32.9 15.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 110.326 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 89' ' ' GLN . . . . . 0.447 ' HG2' ' CZ ' ' A' ' 12' ' ' PHE . 3.1 mt-30 -68.33 -68.05 0.42 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.106 . . . . 0.0 110.294 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 4.3 ptm85 -53.51 -38.75 64.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.456 1.097 . . . . 0.0 110.326 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 63.8 mt -56.96 -49.47 75.59 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.508 1.13 . . . . 0.0 109.247 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . 0.632 ' O ' HD12 ' A' ' 96' ' ' LEU . 12.3 mm100 -54.99 -53.94 49.29 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 110.298 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.49 -50.17 70.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 109.333 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 11.3 mm-40 -47.48 -54.36 11.72 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.119 . . . . 0.0 110.291 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.15 -48.62 80.97 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.132 . . . . 0.0 110.318 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 96' ' ' LEU . . . . . 0.639 HD11 HD13 ' A' ' 16' ' ' ILE . 1.1 mt -53.5 -45.72 69.79 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.474 1.109 . . . . 0.0 109.329 179.996 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 97' ' ' MET . . . . . 0.696 ' CE ' HD13 ' A' ' 71' ' ' LEU . 0.8 OUTLIER -57.95 -40.82 81.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.551 1.157 . . . . 0.0 111.038 179.99 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -71.4 -55.43 7.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 0.0 109.278 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 65.2 m-20 -50.11 -47.8 53.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 109.269 -179.967 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 100' ' ' PHE . . . . . 0.487 ' HB2' HD11 ' A' ' 23' ' ' ILE . 10.5 t80 -58.28 -41.67 84.85 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.098 . . . . 0.0 110.976 -179.952 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . 0.414 ' O ' ' N ' ' A' ' 104' ' ' LEU . 0.1 OUTLIER -59.26 -58.86 6.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.559 1.162 . . . . 0.0 109.979 -179.992 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -45.82 -38.56 7.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 109.322 -179.953 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -75.2 -37.91 60.99 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.464 1.102 . . . . 0.0 109.304 179.948 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . 0.414 ' N ' ' O ' ' A' ' 101' ' ' SER . 8.9 tp -64.54 -61.58 2.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 1.098 . . . . 0.0 109.335 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 45.4 t-20 -40.28 -39.66 0.99 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 109.329 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 106' ' ' ASN . . . . . 0.427 ' HB3' HG21 ' A' ' 30' ' ' THR . 1.3 m-20 -57.84 -61.79 2.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.111 . . . . 0.0 109.288 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 107' ' ' PHE . . . . . 0.447 ' O ' ' N ' ' A' ' 111' ' ' GLN . 4.8 t80 -46.95 -45.46 20.76 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 110.993 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 108' ' ' GLN . . . . . 0.445 ' O ' ' N ' ' A' ' 111' ' ' GLN . 13.3 mt-30 -55.19 -63.91 1.01 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.125 . . . . 0.0 110.302 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -48.61 -25.36 1.71 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.474 1.109 . . . . 0.0 109.293 179.954 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 110' ' ' VAL . . . . . 0.663 HG21 ' HE2' ' A' ' 34' ' ' LYS . 33.4 t -84.92 -35.84 10.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 0.0 109.323 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 111' ' ' GLN . . . . . 0.447 ' N ' ' O ' ' A' ' 107' ' ' PHE . 2.1 pt20 -68.11 -35.08 77.55 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.111 . . . . 0.0 110.267 -179.957 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.24 -22.12 45.24 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 110.32 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -85.88 -23.25 27.13 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.525 1.141 . . . . 0.0 110.274 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 114' ' ' VAL . . . . . . . . . . . . . 5.7 t -79.85 -56.27 7.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.137 . . . . 0.0 109.352 179.948 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 27.5 m -47.92 -29.64 3.53 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 0.0 110.023 179.991 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 1.7 tt0 -80.44 -36.14 34.04 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.548 1.155 . . . . 0.0 110.303 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.63 -42.43 74.31 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.437 1.085 . . . . 0.0 109.308 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 5.4 mm-40 -71.52 -15.15 62.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 110.299 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 11.0 ttpt -87.04 -48.92 7.69 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.514 1.134 . . . . 0.0 109.28 -179.967 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 5.5 mt-10 -56.56 -41.98 77.78 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.524 1.14 . . . . 0.0 110.333 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 40.2 t -49.57 -64.06 0.92 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.447 1.092 . . . . 0.0 109.961 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 122' ' ' ILE . . . . . . . . . . . . . 2.1 mp -65.41 -67.79 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 109.325 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . 65.25 175.32 0.21 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 109.306 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 64.83 86.41 0.13 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 110.315 -179.962 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 175.08 168.64 0.29 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.13 . . . . 0.0 109.989 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . -37.38 98.34 0.01 OUTLIER Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.444 1.09 . . . . 0.0 110.95 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 160.57 40.07 Favored 'Trans proline' 0 C--N 1.359 1.124 0 O-C-N 124.488 1.783 . . . . 0.0 111.02 179.94 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 9.3 p -174.44 97.15 0.09 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.525 1.14 . . . . 0.0 109.928 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -109.51 139.43 44.52 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 110.035 179.945 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.999 0 O-C-N 124.463 1.102 . . . . 0.0 111.002 -179.993 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.017 0 N-CA-C 111.011 -0.835 . . . . 0.0 111.011 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 47.7 m 62.72 131.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 0.772 . . . . 0.0 109.986 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 47.62 91.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.514 1.134 . . . . 0.0 110.006 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 155.58 78.59 0.02 OUTLIER Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.53 1.144 . . . . 0.0 110.982 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 60.6 p -87.39 140.17 29.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.439 0.729 . . . . 0.0 110.022 179.954 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 4.7 m -152.78 77.69 1.17 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 110.036 179.971 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 127.23 -111.73 1.4 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.528 1.142 . . . . 0.0 111.038 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 3.7 tt0 -167.91 155.23 8.29 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.497 0.763 . . . . 0.0 110.268 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.466 ' O ' ' N ' ' A' ' 11' ' ' ASP . 4.5 mm? -96.61 149.02 22.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 109.307 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.526 ' O ' HD11 ' A' ' 15' ' ' ILE . 0.6 OUTLIER -57.27 84.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.13 . . . . 0.0 110.313 -179.993 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . 0.466 ' N ' ' O ' ' A' ' 9' ' ' LEU . 5.6 m-20 -71.67 143.71 49.62 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 109.276 -179.963 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' PHE . . . . . 0.715 ' CE2' HD22 ' A' ' 74' ' ' LEU . 14.9 t80 -35.37 -60.09 0.51 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.523 1.14 . . . . 0.0 110.978 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -55.42 -43.58 75.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.973 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . 0.436 ' N ' ' O ' ' A' ' 11' ' ' ASP . 68.5 m -59.46 -30.98 68.9 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.499 1.124 . . . . 0.0 109.984 -179.966 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . 0.874 HG23 HD22 ' A' ' 70' ' ' LEU . 27.6 mt -84.66 -33.72 8.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 109.347 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' ILE . . . . . 0.687 HD11 ' CE1' ' A' ' 12' ' ' PHE . 3.1 mm -59.26 -68.84 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.452 1.095 . . . . 0.0 109.28 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' GLN . . . . . 0.422 ' C ' ' O ' ' A' ' 16' ' ' ILE . 0.0 OUTLIER -37.26 -54.15 1.05 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 110.322 -179.984 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . 0.465 ' HB ' HD13 ' A' ' 70' ' ' LEU . 11.6 m -55.86 -44.43 78.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 110.385 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . 0.447 ' N ' ' O ' ' A' ' 16' ' ' ILE . 53.2 m -56.72 -61.92 2.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 0.0 108.277 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 9.4 p -45.04 -48.63 11.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 110.024 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -54.82 -56.67 21.57 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.462 1.102 . . . . 0.0 111.032 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . 0.425 ' HA ' HD22 ' A' ' 63' ' ' LEU . 24.4 m-80 -44.47 -58.52 2.92 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.51 0.771 . . . . 0.0 109.272 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 43.3 mt -46.76 -63.51 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.554 1.159 . . . . 0.0 109.319 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . 0.464 ' O ' ' NE2' ' A' ' 28' ' ' GLN . 3.6 mt-30 -38.83 -63.88 0.49 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 110.271 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' ARG . . . . . 0.55 ' HB3' HD13 ' A' ' 63' ' ' LEU . 0.0 OUTLIER -48.15 -65.11 0.62 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 0.0 110.276 -179.97 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.817 ' HA ' HG23 ' A' ' 60' ' ' THR . 13.9 mt -38.72 -59.44 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.311 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 10.0 t -57.07 -47.37 81.16 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.472 1.107 . . . . 0.0 109.974 -179.959 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' GLN . . . . . 0.464 ' NE2' ' O ' ' A' ' 24' ' ' GLN . 0.5 OUTLIER -58.36 -64.72 0.82 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.46 1.1 . . . . 0.0 110.29 179.996 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.466 ' HA ' HD22 ' A' ' 56' ' ' LEU . . . -46.75 -42.28 16.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.343 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 30' ' ' THR . . . . . 0.843 HG21 ' HB3' ' A' ' 106' ' ' ASN . 2.2 m -59.94 -30.46 69.08 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.544 1.152 . . . . 0.0 110.39 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.46 ' N ' ' O ' ' A' ' 28' ' ' GLN . . . -76.59 -37.22 56.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 109.336 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 32' ' ' GLN . . . . . 0.456 ' HB3' ' CD1' ' A' ' 56' ' ' LEU . 0.7 OUTLIER -60.97 -41.93 97.34 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.54 1.15 . . . . 0.0 110.276 -179.988 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.668 HG22 ' CE ' ' A' ' 37' ' ' MET . 5.8 mt -59.88 -44.23 93.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.453 1.096 . . . . 0.0 109.287 179.979 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . 0.932 ' HE2' HG22 ' A' ' 110' ' ' VAL . 21.5 mttm -70.07 -43.14 71.77 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.507 1.129 . . . . 0.0 109.282 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 25.2 m-20 -63.28 -46.08 88.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.143 . . . . 0.0 109.304 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.837 ' O ' HD22 ' A' ' 40' ' ' LEU . 21.0 mt -69.64 -39.45 77.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.099 . . . . 0.0 109.286 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . 0.668 ' CE ' HG22 ' A' ' 33' ' ' ILE . 3.1 ttm -36.93 -53.63 0.95 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 110.976 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 38' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -45.29 -60.74 1.97 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 109.986 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.554 ' OE1' HD23 ' A' ' 36' ' ' LEU . 0.9 OUTLIER -39.16 -70.04 0.11 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.563 1.165 . . . . 0.0 110.318 -179.995 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 0.837 HD22 ' O ' ' A' ' 36' ' ' LEU . 0.2 OUTLIER -41.11 -47.24 3.17 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 109.262 179.995 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -49.71 -46.8 38.86 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.536 1.147 . . . . 0.0 110.969 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 63.0 p -96.9 82.26 3.22 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.485 0.756 . . . . 0.0 110.376 -179.974 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER 70.01 148.33 0.07 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.523 1.139 . . . . 0.0 109.314 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 4.5 pt20 -129.38 137.07 50.73 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.123 . . . . 0.0 110.265 -179.952 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER 170.72 90.89 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.486 1.116 . . . . 0.0 109.286 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 176.53 114.71 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.142 . . . . 0.0 110.032 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 47' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -70.18 -57.93 4.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 110.007 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . 0.414 ' O ' ' C ' ' A' ' 49' ' ' LEU . 0.1 OUTLIER -50.35 -67.55 0.25 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.533 1.146 . . . . 0.0 109.271 -179.966 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.441 ' O ' ' N ' ' A' ' 52' ' ' ASN . 0.1 OUTLIER -39.32 -67.2 0.23 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 109.273 -179.958 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 50' ' ' GLN . . . . . 0.481 ' HA ' HD12 ' A' ' 53' ' ' LEU . 2.5 mt-30 -43.18 -50.47 6.32 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.093 . . . . 0.0 110.301 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 51' ' ' GLU . . . . . 0.419 ' HG3' ' N ' ' A' ' 52' ' ' ASN . 0.0 OUTLIER -51.64 -33.8 35.04 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.487 1.117 . . . . 0.0 110.297 -179.992 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 52' ' ' ASN . . . . . 0.441 ' N ' ' O ' ' A' ' 49' ' ' LEU . 2.6 t-20 -64.29 -57.85 8.21 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 109.334 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 53' ' ' LEU . . . . . 0.562 HD21 ' CB ' ' A' ' 36' ' ' LEU . 22.3 mt -39.46 -66.65 0.27 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 179.961 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 54' ' ' GLN . . . . . 0.614 ' O ' ' CE1' ' A' ' 58' ' ' HIS . 49.5 mt-30 -42.59 -65.81 0.43 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.442 1.089 . . . . 0.0 110.304 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . 0.612 ' HA ' ' CD2' ' A' ' 58' ' ' HIS . 0.2 OUTLIER -48.88 -51.73 28.29 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.422 1.076 . . . . 0.0 110.309 179.994 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.469 ' HB3' ' CD1' ' A' ' 33' ' ' ILE . 15.5 mt -45.2 -29.34 0.94 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.484 1.115 . . . . 0.0 109.312 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 57' ' ' GLN . . . . . . . . . . . . . 22.0 mt-30 -79.03 -73.35 0.34 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 110.304 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 58' ' ' HIS . . . . . 0.614 ' CE1' ' O ' ' A' ' 54' ' ' GLN . 0.0 OUTLIER -57.28 -58.14 9.53 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.459 1.1 . . . . 0.0 109.609 179.989 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 59' ' ' SER . . . . . 0.502 ' N ' ' O ' ' A' ' 55' ' ' GLN . 6.0 t -35.29 -47.56 0.42 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.12 . . . . 0.0 110.012 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 60' ' ' THR . . . . . 0.817 HG23 ' HA ' ' A' ' 26' ' ' ILE . 94.6 m -67.56 -50.49 58.3 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 110.388 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 61' ' ' ASN . . . . . 0.419 ' N ' ' O ' ' A' ' 58' ' ' HIS . 0.2 OUTLIER -40.9 -53.69 2.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 109.312 -179.956 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 62' ' ' GLN . . . . . 0.439 ' O ' ' N ' ' A' ' 65' ' ' LYS . 4.4 mm-40 -54.86 -62.12 1.87 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 110.332 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 63' ' ' LEU . . . . . 0.55 HD13 ' HB3' ' A' ' 25' ' ' ARG . 5.8 mt -39.04 -48.19 1.6 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.124 . . . . 0.0 109.275 179.979 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -56.47 -50.81 70.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.11 . . . . 0.0 109.295 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . 0.439 ' N ' ' O ' ' A' ' 62' ' ' GLN . 8.5 mtmt -47.52 -42.93 24.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.452 1.095 . . . . 0.0 109.284 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 66' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -65.82 -41.34 91.93 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 110.298 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 67' ' ' THR . . . . . 0.453 HG21 ' CD1' ' A' ' 100' ' ' PHE . 0.7 OUTLIER -53.11 -57.64 9.73 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.471 1.107 . . . . 0.0 110.427 179.979 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 1.9 t30 -52.02 -58.26 7.05 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.125 . . . . 0.0 109.299 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 3.8 mm-40 -50.25 -43.93 53.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.548 1.155 . . . . 0.0 110.29 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.874 HD22 HG23 ' A' ' 15' ' ' ILE . 21.2 mt -62.8 -51.93 65.16 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.462 1.101 . . . . 0.0 109.297 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 71' ' ' LEU . . . . . 0.531 HD13 ' SD ' ' A' ' 97' ' ' MET . 35.4 mt -52.39 -35.89 52.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 109.265 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 4.3 mtpt -60.43 -47.91 84.06 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 109.271 -179.945 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 73' ' ' GLU . . . . . 0.762 ' HB2' HD13 ' A' ' 15' ' ' ILE . 8.9 mt-10 -60.15 -53.72 54.44 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.488 1.117 . . . . 0.0 110.303 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 74' ' ' LEU . . . . . 0.715 HD22 ' CE2' ' A' ' 12' ' ' PHE . 6.7 mt -42.46 -54.3 3.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 109.309 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 75' ' ' GLY . . . . . . . . . . . . . . . -69.44 -26.03 74.92 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.444 1.09 . . . . 0.0 111.021 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 76' ' ' SER . . . . . 0.444 ' N ' ' O ' ' A' ' 73' ' ' GLU . 0.3 OUTLIER -67.63 -38.32 83.72 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.501 0.765 . . . . 0.0 109.976 -179.985 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . 0.402 HD11 HD12 ' A' ' 15' ' ' ILE . 62.5 mt -51.96 153.96 4.16 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.29 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.05 -162.54 0.15 Allowed 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.462 1.769 . . . . 0.0 110.973 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 79' ' ' LEU . . . . . . . . . . . . . 1.5 mt -128.77 143.44 48.54 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.462 1.101 . . . . 0.0 109.305 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 80' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 158.67 41.92 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.507 1.793 . . . . 0.0 111.018 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 81' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -63.62 -29.8 71.0 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.471 1.107 . . . . 0.0 109.259 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 82' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -87.49 134.26 33.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.45 1.094 . . . . 0.0 109.988 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 99.7 m -70.53 -43.66 69.13 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.111 . . . . 0.0 110.39 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 56.3 m -40.45 -38.19 0.8 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.495 1.122 . . . . 0.0 109.981 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 85' ' ' GLU . . . . . . . . . . . . . 10.9 mm-40 -79.64 -43.49 22.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 0.0 110.28 179.952 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 60.7 mt-30 -48.77 -39.51 25.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 110.297 -179.956 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 17.0 mmm180 -70.0 -64.04 0.96 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.482 1.114 . . . . 0.0 110.307 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 88' ' ' GLN . . . . . . . . . . . . . 4.0 mt-30 -42.88 -33.82 0.84 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 110.286 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 89' ' ' GLN . . . . . 0.402 ' HG2' ' CE2' ' A' ' 12' ' ' PHE . 32.0 mt-30 -65.71 -69.34 0.3 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.44 1.087 . . . . 0.0 110.336 179.959 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 6.6 ptm180 -56.74 -35.09 68.18 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.544 1.152 . . . . 0.0 110.329 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 14.8 mt -55.76 -54.89 38.82 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.502 1.126 . . . . 0.0 109.306 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . 0.747 ' O ' HD12 ' A' ' 96' ' ' LEU . 14.0 mm100 -55.7 -48.63 74.79 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.52 1.138 . . . . 0.0 110.268 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -60.76 -58.68 7.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 109.277 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 34.5 mm-40 -38.67 -51.89 1.66 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.429 1.081 . . . . 0.0 110.261 -179.933 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 95' ' ' ARG . . . . . . . . . . . . . 3.1 mmt85 -65.88 -60.23 3.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.459 1.099 . . . . 0.0 110.24 -179.943 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 96' ' ' LEU . . . . . 0.747 HD12 ' O ' ' A' ' 92' ' ' GLN . 1.3 mt -43.8 -40.08 4.18 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 0.0 109.318 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 97' ' ' MET . . . . . 0.531 ' SD ' HD13 ' A' ' 71' ' ' LEU . 68.3 mmm -63.45 -46.39 86.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.535 1.147 . . . . 0.0 111.016 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 98' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -72.42 -30.43 64.62 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 0.0 109.323 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 99' ' ' ASP . . . . . . . . . . . . . 84.5 m-20 -69.64 -57.85 4.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 109.308 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 100' ' ' PHE . . . . . 0.453 ' CD1' HG21 ' A' ' 67' ' ' THR . 23.9 t80 -51.3 -35.33 37.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 110.996 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -63.66 -56.35 16.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.531 1.144 . . . . 0.0 110.0 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 102' ' ' ALA . . . . . . . . . . . . . . . -49.66 -42.02 44.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 109.292 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -71.88 -32.19 67.18 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 109.282 -179.961 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 12.0 tp -65.99 -60.5 2.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.353 179.932 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 105' ' ' ASN . . . . . . . . . . . . . 53.3 t30 -43.0 -46.15 5.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 109.319 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 106' ' ' ASN . . . . . 0.843 ' HB3' HG21 ' A' ' 30' ' ' THR . 1.3 t-20 -47.35 -64.27 0.83 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.471 1.107 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 107' ' ' PHE . . . . . 0.445 ' O ' ' N ' ' A' ' 111' ' ' GLN . 7.8 t80 -44.16 -49.79 8.93 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.488 1.117 . . . . 0.0 110.979 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 12.2 mt-30 -53.24 -60.4 3.35 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.498 1.124 . . . . 0.0 110.294 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -53.81 -20.99 6.53 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.137 . . . . 0.0 109.338 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 110' ' ' VAL . . . . . 0.932 HG22 ' HE2' ' A' ' 34' ' ' LYS . 50.2 t -89.95 -27.72 5.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.486 1.116 . . . . 0.0 109.328 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 111' ' ' GLN . . . . . 0.445 ' N ' ' O ' ' A' ' 107' ' ' PHE . 2.0 pt20 -75.05 -33.71 61.76 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.471 1.107 . . . . 0.0 110.304 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 112' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -76.86 -31.44 56.83 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.493 1.121 . . . . 0.0 110.308 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 113' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.43 -34.19 54.71 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.513 1.133 . . . . 0.0 110.32 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 114' ' ' VAL . . . . . 0.836 HG23 ' O ' ' A' ' 110' ' ' VAL . 48.0 t -67.63 -61.24 1.78 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 0.0 109.273 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 115' ' ' SER . . . . . . . . . . . . . 1.4 p -49.88 -27.05 4.66 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.548 1.155 . . . . 0.0 110.013 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -80.43 -36.02 34.24 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 110.311 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 117' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -66.62 -34.08 77.08 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.13 . . . . 0.0 109.343 179.959 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 10.5 mm-40 -82.04 -17.95 44.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 0.0 110.306 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 119' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.77 -55.24 6.05 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.461 1.101 . . . . 0.0 109.279 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 120' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -52.28 -41.12 62.62 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 1.112 . . . . 0.0 110.354 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 121' ' ' SER . . . . . . . . . . . . . 11.2 t -51.91 -64.79 0.7 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.49 1.119 . . . . 0.0 110.001 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 122' ' ' ILE . . . . . . . . . . . . . 2.1 mt -63.3 -60.21 3.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.499 1.124 . . . . 0.0 109.296 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . 63.95 122.16 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.552 1.158 . . . . 0.0 109.338 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -123.51 142.95 50.5 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.519 1.137 . . . . 0.0 110.295 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 3.1 p -45.48 99.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.448 1.093 . . . . 0.0 109.977 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 126' ' ' GLY . . . . . . . . . . . . . . . 148.64 99.34 0.21 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.51 1.131 . . . . 0.0 111.003 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 127' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 154.08 42.18 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.484 1.781 . . . . 0.0 110.968 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 128' ' ' SER . . . . . . . . . . . . . 1.7 m -167.98 124.01 1.05 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.515 1.134 . . . . 0.0 110.013 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 129' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -84.29 143.64 29.4 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 0.0 110.001 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 130' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.024 0 O-C-N 124.509 1.131 . . . . 0.0 111.03 179.948 . . . . . . . . 0 0 . 1 stop_ save_