data_5lue_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 5lue _Structure_validation_residue.Date_analyzed 2017-09-15 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 ' 2' ' ' LYS . . . . . . . . . . . . . 46.4 mmtm . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.385 -0.598 . . . . 0.0 109.385 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.764 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 78.4 m -113.45 147.13 38.41 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.556 1.16 . . . . 0.0 108.337 178.719 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 9.9 t30 -91.92 133.17 35.92 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.538 1.149 . . . . 0.0 109.318 -171.379 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 30.9 mmmt -130.93 -82.7 0.53 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.546 1.154 . . . . 0.0 109.273 -172.573 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 59.5 tp -84.82 132.72 34.37 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.516 1.135 . . . . 0.0 109.275 -178.68 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . 0.448 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 34.4 m -68.01 152.81 96.14 Favored Pre-proline 0 C--N 1.327 -0.412 0 O-C-N 124.485 1.116 . . . . 0.0 109.326 178.946 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . 0.448 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 92.4 Cg_endo -83.83 -40.79 0.73 Allowed 'Cis proline' 0 C--N 1.359 1.127 0 C-N-CA 121.048 -2.48 . . . . 0.0 111.009 1.869 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . 0.428 ' O ' ' C ' ' A' ' 10' ' ' ALA . 50.1 mm -115.43 -22.75 4.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 109.314 -167.246 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . 0.428 ' C ' ' O ' ' A' ' 9' ' ' ILE . . . -41.4 135.25 2.07 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.581 1.176 . . . . 0.0 109.347 -170.759 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 44.5 p90 -137.85 162.76 33.15 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.487 1.117 . . . . 0.0 110.925 -168.108 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 95.5 mttt -115.53 149.53 38.03 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.559 1.162 . . . . 0.0 109.315 174.327 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 93.2 m -87.25 125.27 34.1 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.44 1.088 . . . . 0.0 110.461 -174.92 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . 0.53 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 84.1 m -69.46 147.11 96.79 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.446 1.091 . . . . 0.0 108.347 -179.233 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . 0.41 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 72.9 Cg_endo -72.46 154.7 55.59 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.387 1.73 . . . . 0.0 110.979 178.665 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.36 133.18 54.92 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.437 1.086 . . . . 0.0 110.228 175.731 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 98.52 -23.67 35.27 Favored Glycine 0 CA--C 1.531 1.086 0 O-C-N 124.456 1.098 . . . . 0.0 110.997 -179.493 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.725 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -92.94 151.94 19.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.618 0.834 . . . . 0.0 109.308 174.881 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.6 t-20 -135.69 -48.56 0.69 Allowed 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.506 1.129 . . . . 0.0 109.222 -172.071 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 50.5 mt -87.73 156.03 19.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 109.321 -166.205 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 0.452 ' HG ' ' HA ' ' A' ' 3' ' ' CYS . 99.0 m -113.35 135.65 53.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.601 1.188 . . . . 0.0 108.309 173.221 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.504 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 36.0 p90 -123.3 158.62 30.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.128 . . . . 0.0 110.938 -178.512 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.417 ' HB3' ' HB2' ' A' ' 60' ' ' ASN . 17.7 ptpt -129.89 148.31 51.74 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.596 1.185 . . . . 0.0 109.251 168.912 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 89.9 mtp -111.22 137.8 48.47 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.461 1.1 . . . . 0.0 110.97 -176.097 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 93.2 m-85 -114.31 165.79 12.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.127 . . . . 0.0 110.97 174.739 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 94.7 mtp -122.3 145.17 48.49 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.497 1.123 . . . . 0.0 111.026 173.074 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 95.0 mmm -52.53 -23.51 6.43 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.454 1.096 . . . . 0.0 110.998 176.201 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.1 t -71.42 -69.96 0.35 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.454 1.096 . . . . 0.0 110.07 169.449 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.452 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 66.1 t0 -102.22 91.27 4.22 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 109.242 -173.937 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.41 HD11 ' HA ' ' A' ' 30' ' ' LEU . 2.2 mm? -80.26 -29.54 38.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.111 . . . . 0.0 109.343 175.332 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 97.8 m -66.89 -42.81 84.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 110.365 -169.647 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . 0.452 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 38.6 mm -125.12 126.06 25.23 Favored Pre-proline 0 C--N 1.324 -0.534 0 O-C-N 124.424 1.078 . . . . 0.0 109.292 -175.161 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 57.8 Cg_endo -69.48 155.28 67.27 Favored 'Trans proline' 0 C--N 1.362 1.253 0 O-C-N 124.469 1.773 . . . . 0.0 110.924 179.107 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 31.2 m -114.02 -22.83 4.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.531 1.144 . . . . 0.0 109.253 -163.633 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 31.4 mtpt -144.8 144.81 31.35 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.497 1.123 . . . . 0.0 109.316 179.719 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.3 mpp_? -139.39 150.67 45.56 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.525 1.141 . . . . 0.0 110.254 172.786 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . 0.401 ' C ' ' HG ' ' A' ' 3' ' ' CYS . . . -175.56 -168.84 36.53 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.432 1.083 . . . . 0.0 111.067 -175.081 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . 0.764 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 75.1 m -110.85 153.49 25.35 Favored 'General case' 0 C--N 1.325 -0.458 0 N-CA-C 108.302 -0.999 . . . . 0.0 108.302 -175.333 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.48 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.4 tt -160.38 162.35 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.521 1.138 . . . . 0.0 109.262 169.089 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 26.0 p-10 -88.34 -47.96 8.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.371 1.044 . . . . 0.0 109.279 179.24 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.9 t -113.8 128.47 70.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.418 0 O-C-N 124.487 1.117 . . . . 0.0 109.319 -179.047 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . 0.403 ' HA ' ' HG ' ' A' ' 53' ' ' CYS . 48.5 t -69.67 123.32 88.31 Favored Pre-proline 0 C--N 1.326 -0.446 0 O-C-N 124.518 1.136 . . . . 0.0 108.418 -173.116 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . 0.48 ' HD3' HD13 ' A' ' 39' ' ' ILE . 52.0 Cg_endo -70.54 138.69 35.88 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.51 1.795 . . . . 0.0 111.081 -178.933 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.59 156.55 38.74 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.425 1.078 . . . . 0.0 109.245 -179.215 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 91.7 m-20 -73.71 142.07 46.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.494 1.121 . . . . 0.0 109.317 -174.005 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 95.5 p -109.01 175.25 5.53 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.436 1.085 . . . . 0.0 109.951 177.418 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.1 mt -74.98 -27.22 60.07 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 0.0 109.38 -178.898 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.4 mt -90.94 -51.31 5.41 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.512 1.132 . . . . 0.0 109.382 -173.423 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.1 m -124.92 146.47 30.49 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.438 1.086 . . . . 0.0 109.244 -175.65 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.7 tttt -105.72 145.32 31.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.532 1.145 . . . . 0.0 109.276 178.337 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.6 m-85 -116.52 127.33 54.44 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.485 1.116 . . . . 0.0 111.049 -178.674 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . 0.442 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 60.1 t -125.18 127.24 72.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.604 1.19 . . . . 0.0 109.313 171.87 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . 0.504 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 10.6 m -118.48 165.33 14.04 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.112 . . . . 0.0 108.37 -176.929 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 24.8 p -150.14 152.87 35.38 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.492 1.12 . . . . 0.0 108.28 175.812 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 48.9 p-10 -99.24 36.84 1.65 Allowed 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.451 1.094 . . . . 0.0 109.359 178.912 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 58.4 p -133.85 168.94 17.84 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.554 1.159 . . . . 0.0 110.41 -178.174 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 55.7 m-20 -88.01 139.44 30.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.132 . . . . 0.0 109.268 -177.514 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 16.0 mtt180 49.09 51.63 15.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.387 1.054 . . . . 0.0 110.208 169.489 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 13.0 p -87.95 -34.29 18.15 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.484 1.115 . . . . 0.0 108.335 178.133 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . 0.646 ' OXT' ' OD1' ' A' ' 60' ' ' ASN . 35.4 p30 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.536 1.148 . . . . 0.0 109.331 -166.358 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 46.6 mmtm . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.799 ' HG ' ' HA ' ' A' ' 38' ' ' CYS . 72.8 m -124.96 156.65 37.7 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.646 1.216 . . . . 0.0 108.268 175.881 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . 0.594 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 97.1 m-20 -81.26 156.23 25.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.597 1.185 . . . . 0.0 109.222 -177.245 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 39.3 ttpt -139.76 -84.68 0.24 Allowed 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.601 1.188 . . . . 0.0 109.344 177.327 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 49.8 tp -90.0 137.48 32.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.429 1.081 . . . . 0.0 109.223 -178.557 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . 0.453 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 34.9 m -64.8 153.16 88.73 Favored Pre-proline 0 C--N 1.327 -0.41 0 O-C-N 124.377 1.048 . . . . 0.0 109.247 176.113 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . 0.453 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 97.4 Cg_endo -84.36 -42.73 0.5 Allowed 'Cis proline' 0 C--N 1.361 1.214 0 C-N-CA 121.044 -2.482 . . . . 0.0 111.102 1.638 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 51.1 mm -116.63 -16.67 8.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.409 1.068 . . . . 0.0 109.315 -164.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -43.3 132.36 4.44 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.613 1.196 . . . . 0.0 109.339 -173.468 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 54.9 p90 -135.26 165.27 25.81 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.391 1.057 . . . . 0.0 111.025 -173.001 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 11.0 ptmt -126.62 149.63 49.37 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.561 1.163 . . . . 0.0 109.268 -177.897 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 86.4 m -86.62 121.68 29.49 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.104 . . . . 0.0 110.403 179.58 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . 0.654 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 89.2 m -69.72 139.4 88.61 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.406 1.066 . . . . 0.0 108.256 -174.812 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 97.8 Cg_endo -74.59 155.29 44.96 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.512 1.796 . . . . 0.0 110.921 176.557 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -56.28 136.57 53.17 Favored 'General case' 0 C--N 1.327 -0.4 0 O-C-N 124.572 1.17 . . . . 0.0 110.319 173.743 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 101.63 -27.93 18.28 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.423 1.077 . . . . 0.0 111.006 -175.279 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 81.9 mttt -100.05 156.3 17.25 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 0.78 . . . . 0.0 109.248 172.271 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 39.3 t30 -153.66 -30.56 0.12 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.527 1.142 . . . . 0.0 109.306 -170.028 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 39.3 mt -93.23 157.94 16.01 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 109.284 -175.15 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 0.434 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 76.8 m -112.67 138.77 48.99 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.546 1.154 . . . . 0.0 108.255 171.335 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.406 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 20.1 p90 -123.31 157.12 33.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.1 . . . . 0.0 111.019 -176.456 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.9 ptpt -135.63 142.24 45.17 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.569 1.168 . . . . 0.0 109.293 163.063 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 75.4 mtm -110.78 139.6 45.94 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.513 1.133 . . . . 0.0 110.962 -178.845 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.442 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 88.6 m-85 -113.9 167.98 10.19 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.666 1.229 . . . . 0.0 110.967 174.639 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.41 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.0 mtt -117.2 142.3 47.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.14 . . . . 0.0 110.976 164.529 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.4 mmm -48.49 -28.22 3.2 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.458 1.099 . . . . 0.0 111.013 -172.516 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.0 t -60.57 -76.16 0.05 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.467 1.105 . . . . 0.0 110.051 170.574 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.439 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 63.4 t0 -91.66 85.33 5.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.457 1.098 . . . . 0.0 109.279 -175.149 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.499 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.3 -20.01 52.4 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.436 1.085 . . . . 0.0 109.338 174.894 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 96.6 m -71.6 -44.96 63.51 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.384 1.052 . . . . 0.0 110.362 -172.383 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . 0.439 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 39.2 mm -125.12 126.53 25.19 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.509 1.131 . . . . 0.0 109.249 -175.084 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 60.3 Cg_endo -70.09 158.73 55.59 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.502 1.791 . . . . 0.0 111.074 179.02 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 26.7 m -112.3 -27.5 2.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.537 0 O-C-N 124.555 1.159 . . . . 0.0 109.362 -166.783 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 41.7 mtpt -143.78 139.92 29.64 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.555 1.159 . . . . 0.0 109.332 179.865 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -139.74 154.01 47.33 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.353 1.033 . . . . 0.0 110.26 176.358 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 174.88 -160.4 29.43 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.543 1.152 . . . . 0.0 110.923 -177.71 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . 0.799 ' HA ' ' HG ' ' A' ' 3' ' ' CYS . 56.3 m -100.99 154.97 18.25 Favored 'General case' 0 C--N 1.326 -0.429 0 N-CA-C 108.307 -0.998 . . . . 0.0 108.307 -176.231 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 13.3 tt -157.14 156.61 4.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.577 1.173 . . . . 0.0 109.277 175.23 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 19.8 p-10 -90.99 -54.67 3.86 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.437 1.086 . . . . 0.0 109.276 177.831 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 63.4 t -117.03 119.12 61.03 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.561 0 O-C-N 124.527 1.142 . . . . 0.0 109.364 -175.321 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 41.0 t -70.93 118.07 62.01 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.373 1.045 . . . . 0.0 108.315 -178.066 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 73.4 Cg_endo -75.84 146.03 29.31 Favored 'Trans proline' 0 C--N 1.359 1.088 0 O-C-N 124.488 1.783 . . . . 0.0 110.98 178.583 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -67.38 162.73 22.32 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.45 1.094 . . . . 0.0 109.352 179.041 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 95.9 m-20 -71.96 144.5 48.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.471 1.107 . . . . 0.0 109.214 -172.243 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 85.7 p -109.25 176.56 5.04 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.598 1.186 . . . . 0.0 109.966 179.1 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.06 -26.97 57.05 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.547 1.155 . . . . 0.0 109.282 -176.375 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.1 mt -96.06 -48.53 5.64 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 109.201 -171.92 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 27.6 m -124.75 147.76 29.27 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.544 0 O-C-N 124.523 1.14 . . . . 0.0 109.271 -175.335 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . 0.442 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.8 tttt -104.57 144.97 30.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.403 1.065 . . . . 0.0 109.306 177.976 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.2 m-85 -115.82 127.54 55.14 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.472 1.107 . . . . 0.0 111.017 -177.158 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . 0.406 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 61.5 t -124.3 133.35 69.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 109.32 169.629 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 11.8 m -125.27 163.23 22.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.396 1.06 . . . . 0.0 108.332 174.775 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.9 p -162.85 149.81 13.0 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.425 1.078 . . . . 0.0 108.315 174.722 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.0 p-10 -105.03 33.32 3.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.397 1.061 . . . . 0.0 109.229 -159.183 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 56' ' ' THR . . . . . 0.41 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 66.3 p -135.02 171.2 14.76 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.656 1.222 . . . . 0.0 110.26 176.364 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 53.6 m-20 -77.01 134.13 38.92 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.46 1.1 . . . . 0.0 109.298 -169.841 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 76.1 mtm180 50.54 33.02 7.32 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.545 1.153 . . . . 0.0 110.398 174.04 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . 0.434 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 28.5 p -80.44 -20.67 43.31 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.539 1.149 . . . . 0.0 108.22 -176.679 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . 0.594 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 43.8 p30 . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.486 1.116 . . . . 0.0 109.243 172.599 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 45.7 mmtm . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.224 -0.658 . . . . 0.0 109.224 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.666 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 56.9 m -121.04 149.41 42.73 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.55 1.156 . . . . 0.0 108.249 174.835 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . 0.426 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 88.2 m-20 -80.13 149.26 30.63 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.486 1.116 . . . . 0.0 109.126 -176.25 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 20.9 mmmt -138.6 -83.68 0.29 Allowed 'General case' 0 C--N 1.328 -0.348 0 O-C-N 124.395 1.06 . . . . 0.0 109.23 -177.932 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 54.8 tp -84.27 135.53 34.3 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.447 1.092 . . . . 0.0 109.307 -178.865 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . 0.463 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 34.8 m -66.11 153.84 91.13 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.586 1.179 . . . . 0.0 109.342 177.871 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . 0.463 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 97.3 Cg_endo -84.16 -42.52 0.53 Allowed 'Cis proline' 0 C--N 1.36 1.134 0 C-N-CA 120.957 -2.518 . . . . 0.0 111.086 1.156 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . 0.411 ' HA ' HD13 ' A' ' 9' ' ' ILE . 50.9 mm -116.44 -15.85 9.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.659 1.224 . . . . 0.0 109.274 -167.212 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -43.96 134.49 4.56 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.539 1.149 . . . . 0.0 109.325 -173.26 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 52.4 p90 -134.23 161.1 35.85 Favored 'General case' 0 C--N 1.323 -0.577 0 O-C-N 124.632 1.208 . . . . 0.0 111.112 -174.548 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 93.0 mttt -122.04 155.07 36.4 Favored 'General case' 0 C--N 1.323 -0.564 0 O-C-N 124.538 1.149 . . . . 0.0 109.292 177.019 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 87.2 m -84.88 128.46 34.63 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.504 1.127 . . . . 0.0 110.426 -176.06 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . 0.666 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 88.1 m -68.79 144.82 96.36 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 108.303 -179.789 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . 0.415 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 72.5 Cg_endo -75.51 153.82 39.68 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.514 1.797 . . . . 0.0 110.923 -179.347 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -57.22 134.91 56.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 110.24 179.947 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.68 -17.94 58.08 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.399 1.062 . . . . 0.0 111.011 -178.928 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.415 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 71.8 mmtt -103.85 149.66 24.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.44 0.729 . . . . 0.0 109.424 174.315 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.7 t-20 -135.1 -49.49 0.74 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.103 . . . . 0.0 109.266 -167.323 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 35.3 mt -87.0 157.47 19.44 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.531 1.144 . . . . 0.0 109.276 -168.876 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 58.6 m -111.76 135.7 52.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.559 1.162 . . . . 0.0 108.36 171.113 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.508 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 38.7 p90 -124.11 157.92 33.47 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.506 1.129 . . . . 0.0 110.96 179.394 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.423 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 16.2 ptpt -130.52 148.13 52.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.59 1.181 . . . . 0.0 109.289 174.119 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 77.0 mtm -114.22 134.19 55.09 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.546 1.153 . . . . 0.0 110.95 -175.026 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.406 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 75.0 m-85 -111.92 169.0 9.14 Favored 'General case' 0 C--N 1.323 -0.572 0 O-C-N 124.478 1.111 . . . . 0.0 111.121 174.003 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 67.1 mtt -115.09 143.3 45.42 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 110.988 163.772 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 91.8 mmm -47.73 -30.21 3.7 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.533 1.146 . . . . 0.0 111.019 -173.041 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.3 t -61.08 -76.51 0.05 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.43 1.081 . . . . 0.0 110.059 170.884 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.481 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 61.6 t0 -88.45 83.92 6.82 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.476 1.11 . . . . 0.0 109.255 -174.785 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.489 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -77.61 -20.59 53.67 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.454 1.096 . . . . 0.0 109.358 174.498 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 94.4 m -71.64 -44.81 63.69 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.435 1.085 . . . . 0.0 110.379 -172.003 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . 0.481 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 37.2 mm -125.81 125.44 24.88 Favored Pre-proline 0 C--N 1.324 -0.517 0 O-C-N 124.442 1.089 . . . . 0.0 109.303 -174.629 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . 0.423 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 73.7 Cg_endo -71.71 159.54 50.59 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.498 1.788 . . . . 0.0 110.922 178.517 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 20.7 m -111.21 -33.4 2.28 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.55 0 O-C-N 124.485 1.115 . . . . 0.0 109.335 -166.398 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 34.6 mtpt -149.99 148.62 29.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.52 1.137 . . . . 0.0 109.242 179.906 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . 0.499 ' N ' ' HD3' ' A' ' 36' ' ' ARG . 0.5 OUTLIER -133.65 170.19 15.9 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.567 1.167 . . . . 0.0 110.264 176.311 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -176.75 -171.39 40.34 Favored Glycine 0 CA--C 1.528 0.873 0 O-C-N 124.504 1.128 . . . . 0.0 111.069 -178.592 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . 0.659 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 89.8 m -108.37 150.45 27.34 Favored 'General case' 0 C--N 1.327 -0.396 0 N-CA-C 108.26 -1.015 . . . . 0.0 108.26 -177.731 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.449 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.5 tt -160.02 163.5 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.513 1.133 . . . . 0.0 109.35 170.122 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.1 p-10 -88.28 -47.19 8.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 0.0 109.288 177.871 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.8 t -114.44 127.6 71.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.556 1.16 . . . . 0.0 109.263 -179.619 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 54.0 t -69.43 124.91 91.48 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.433 1.083 . . . . 0.0 108.335 -174.771 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . 0.449 ' HD3' HD13 ' A' ' 39' ' ' ILE . 50.0 Cg_endo -69.39 140.72 44.8 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.505 1.792 . . . . 0.0 110.951 -179.625 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.11 159.51 33.76 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 -179.511 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.3 m-20 -72.46 143.04 48.59 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.473 1.108 . . . . 0.0 109.246 -173.743 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 95.8 p -108.44 176.03 5.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.122 . . . . 0.0 109.94 177.301 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.3 mt -76.36 -24.76 54.2 Favored 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.466 1.104 . . . . 0.0 109.333 -176.863 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.5 mt -97.51 -48.99 5.06 Favored 'General case' 0 C--N 1.323 -0.575 0 O-C-N 124.53 1.144 . . . . 0.0 109.277 -172.651 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.3 m -124.99 146.65 30.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 109.373 -174.733 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . 0.406 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.9 tttt -104.42 145.23 30.56 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.118 . . . . 0.0 109.304 179.634 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.2 m-85 -117.08 126.0 52.16 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.392 1.058 . . . . 0.0 111.0 -177.804 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . 0.404 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 60.6 t -125.53 130.71 72.68 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.37 1.044 . . . . 0.0 109.327 173.074 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . 0.508 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 7.9 m -118.38 161.79 19.38 Favored 'General case' 0 C--N 1.323 -0.564 0 O-C-N 124.472 1.107 . . . . 0.0 108.302 -179.286 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.9 p -158.01 148.71 20.75 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.615 1.197 . . . . 0.0 108.37 174.72 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 48.8 p-10 -105.45 32.27 4.39 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.486 1.116 . . . . 0.0 109.194 -161.006 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 66.5 p -134.35 169.95 16.46 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.441 1.088 . . . . 0.0 110.389 176.753 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 55.4 m-20 -77.26 135.44 38.44 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.396 1.06 . . . . 0.0 109.291 -171.205 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 46.7 mtm180 55.05 30.01 13.45 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.396 1.06 . . . . 0.0 110.375 171.409 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 31.3 p -83.96 -26.23 29.43 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.633 1.208 . . . . 0.0 108.254 -175.685 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . 0.743 ' OXT' ' OD1' ' A' ' 60' ' ' ASN . 50.6 p-10 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.439 1.087 . . . . 0.0 109.237 173.219 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 45.0 mmtm . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 109.361 -0.607 . . . . 0.0 109.361 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.739 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 75.5 m -121.02 150.47 41.1 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.502 1.126 . . . . 0.0 108.213 179.898 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 93.9 m-20 -79.42 155.9 28.14 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.42 1.075 . . . . 0.0 109.216 -175.275 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 63.5 mmtt -136.13 -84.89 0.36 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.475 1.11 . . . . 0.0 109.325 176.538 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 54.2 tp -89.61 133.9 34.4 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.548 1.155 . . . . 0.0 109.22 179.216 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . 0.502 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.8 m -61.35 153.44 68.6 Favored Pre-proline 0 C--N 1.326 -0.414 0 O-C-N 124.465 1.103 . . . . 0.0 109.223 176.51 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . 0.502 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 85.9 Cg_endo -84.67 -42.28 0.52 Allowed 'Cis proline' 0 C--N 1.361 1.222 0 C-N-CA 121.03 -2.487 . . . . 0.0 110.939 2.849 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . 0.432 ' O ' ' C ' ' A' ' 10' ' ' ALA . 51.2 mm -115.66 -22.7 4.48 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.575 0 O-C-N 124.588 1.18 . . . . 0.0 109.315 -165.25 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . 0.432 ' C ' ' O ' ' A' ' 9' ' ' ILE . . . -40.96 132.9 2.27 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.562 1.164 . . . . 0.0 109.379 -170.939 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 53.0 p90 -139.34 162.88 33.93 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.458 1.099 . . . . 0.0 110.957 -171.238 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 96.1 mttt -125.78 156.98 38.62 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.535 1.147 . . . . 0.0 109.327 175.707 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 90.6 m -84.54 125.92 32.84 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.57 1.168 . . . . 0.0 110.489 -175.421 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . 0.739 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 84.8 m -69.57 144.78 94.51 Favored Pre-proline 0 C--N 1.326 -0.426 0 O-C-N 124.511 1.132 . . . . 0.0 108.333 -179.758 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 96.9 Cg_endo -73.65 154.78 49.64 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.506 1.793 . . . . 0.0 110.969 176.105 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -57.16 136.44 56.42 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.572 1.17 . . . . 0.0 110.299 175.093 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 99.4 -19.67 52.87 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.384 1.053 . . . . 0.0 111.007 -179.056 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 83.3 mttt -101.62 150.63 22.9 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 0.763 . . . . 0.0 109.33 172.275 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.6 t-20 -136.32 -49.72 0.67 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.431 1.082 . . . . 0.0 109.366 -171.603 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 42.9 mt -88.06 156.35 19.33 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.496 1.123 . . . . 0.0 109.326 -166.244 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 84.7 m -114.7 130.58 56.84 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.123 . . . . 0.0 108.305 176.914 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.513 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 30.5 p90 -121.79 158.74 28.17 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.564 1.165 . . . . 0.0 111.003 -176.744 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.421 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 15.9 ptpt -132.57 149.2 52.35 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.515 1.134 . . . . 0.0 109.436 170.452 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 91.6 mtp -110.89 138.38 47.36 Favored 'General case' 0 C--N 1.323 -0.572 0 O-C-N 124.487 1.117 . . . . 0.0 111.0 -177.148 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.416 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 96.2 m-85 -116.39 168.7 9.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.56 1.163 . . . . 0.0 110.94 172.659 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.405 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.2 mtt -116.64 141.5 48.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 110.986 165.205 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.0 mmm -47.62 -31.35 4.44 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.478 1.111 . . . . 0.0 110.968 -171.445 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.2 t -65.19 -67.26 0.45 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.133 . . . . 0.0 109.931 172.631 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.409 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 60.6 t0 -92.84 81.5 4.67 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.486 1.116 . . . . 0.0 109.324 -175.336 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.43 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.12 -20.07 52.85 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.558 1.161 . . . . 0.0 109.275 173.841 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 93.3 m -71.34 -44.56 64.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.424 1.077 . . . . 0.0 110.452 -171.364 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . 0.409 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 36.7 mm -125.62 124.93 25.0 Favored Pre-proline 0 C--N 1.327 -0.409 0 O-C-N 124.426 1.079 . . . . 0.0 109.267 -174.471 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . 0.421 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 70.4 Cg_endo -71.72 158.14 53.93 Favored 'Trans proline' 0 C--N 1.359 1.113 0 O-C-N 124.448 1.762 . . . . 0.0 111.089 178.322 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 32.8 m -116.51 -23.65 3.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.483 1.114 . . . . 0.0 109.269 -165.497 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 36.6 mtpt -144.78 144.94 31.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 178.756 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.4 mpp_? -139.31 151.75 46.67 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.577 1.173 . . . . 0.0 110.295 172.332 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -176.58 -170.03 38.67 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.435 1.084 . . . . 0.0 111.014 -176.034 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . 0.639 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 83.4 m -104.96 153.72 21.04 Favored 'General case' 0 C--N 1.325 -0.499 0 N-CA-C 108.268 -1.012 . . . . 0.0 108.268 -175.326 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.473 HD13 ' HD3' ' A' ' 43' ' ' PRO . 12.6 tt -159.46 162.44 1.32 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.541 0 O-C-N 124.515 1.134 . . . . 0.0 109.252 167.902 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.2 p-10 -89.1 -47.27 8.21 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.495 1.122 . . . . 0.0 109.316 179.358 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.7 t -114.32 129.79 69.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.649 1.218 . . . . 0.0 109.28 -179.04 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 44.6 t -69.78 122.91 87.43 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.478 1.111 . . . . 0.0 108.337 -173.706 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . 0.473 ' HD3' HD13 ' A' ' 39' ' ' ILE . 50.9 Cg_endo -70.6 137.86 33.93 Favored 'Trans proline' 0 C--N 1.358 1.054 0 O-C-N 124.503 1.791 . . . . 0.0 110.891 -178.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.21 157.98 36.66 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.464 1.103 . . . . 0.0 109.258 179.718 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 95.2 m-20 -73.38 142.57 47.0 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.427 1.079 . . . . 0.0 109.247 -174.208 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 95.9 p -108.58 175.23 5.54 Favored 'General case' 0 C--N 1.323 -0.556 0 O-C-N 124.594 1.184 . . . . 0.0 110.058 177.153 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.0 mt -75.09 -25.41 58.52 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 0.0 109.292 -176.409 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.0 mt -96.65 -49.42 5.11 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.53 1.144 . . . . 0.0 109.314 -172.403 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.4 m -124.47 145.64 31.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.423 1.077 . . . . 0.0 109.317 -175.03 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . 0.416 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 87.0 tttt -103.57 145.82 29.46 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.59 1.181 . . . . 0.0 109.311 179.425 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.1 m-85 -117.29 125.16 50.63 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.625 1.203 . . . . 0.0 111.033 -178.908 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . 0.434 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 61.6 t -123.12 130.59 74.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.487 1.117 . . . . 0.0 109.337 172.836 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . 0.513 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 8.3 m -120.48 163.52 17.81 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.609 1.193 . . . . 0.0 108.275 -179.326 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.0 p -159.59 149.96 19.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 108.312 174.514 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 47.9 p-10 -105.0 33.34 3.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.6 1.188 . . . . 0.0 109.29 -161.097 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 72.7 p -134.58 171.42 14.35 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.525 1.141 . . . . 0.0 110.371 176.079 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 59.0 m-20 -78.36 136.25 37.64 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.503 1.127 . . . . 0.0 109.284 -171.604 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 74.8 mtm180 54.34 31.34 14.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.572 1.17 . . . . 0.0 110.311 171.877 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 29.2 p -86.48 -26.95 24.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.579 1.174 . . . . 0.0 108.291 -172.798 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . 0.592 ' OXT' ' OD1' ' A' ' 60' ' ' ASN . 51.5 p-10 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.606 1.191 . . . . 0.0 109.221 -176.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 44.9 mmtm . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 109.37 -0.604 . . . . 0.0 109.37 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.72 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 76.4 m -121.44 152.27 39.29 Favored 'General case' 0 C--N 1.327 -0.397 0 O-C-N 124.408 1.068 . . . . 0.0 108.331 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 89.6 m-20 -78.9 149.58 32.37 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.45 1.094 . . . . 0.0 109.301 -174.433 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 66.6 mmtt -138.29 -84.91 0.28 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.431 1.082 . . . . 0.0 109.293 177.528 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 53.5 tp -85.39 137.52 32.88 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.479 1.112 . . . . 0.0 109.371 -179.549 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . 0.456 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 34.6 m -67.81 153.55 94.98 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.511 1.132 . . . . 0.0 109.371 177.836 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . 0.456 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 97.1 Cg_endo -84.31 -42.53 0.52 Allowed 'Cis proline' 0 C--N 1.36 1.133 0 C-N-CA 120.989 -2.504 . . . . 0.0 110.955 1.514 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . 0.424 HD13 ' HA ' ' A' ' 9' ' ' ILE . 51.0 mm -115.83 -16.12 9.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.432 1.083 . . . . 0.0 109.321 -166.616 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . 0.4 ' C ' ' O ' ' A' ' 9' ' ' ILE . . . -43.05 133.9 3.64 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.41 1.069 . . . . 0.0 109.305 -172.906 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 52.4 p90 -135.25 161.52 35.14 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.484 1.115 . . . . 0.0 110.974 -172.428 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 94.2 mttt -123.89 155.32 38.3 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.383 1.052 . . . . 0.0 109.229 175.354 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 87.1 m -83.43 129.25 34.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 110.377 -175.549 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . 0.659 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 96.3 m -68.65 147.69 98.01 Favored Pre-proline 0 C--N 1.326 -0.431 0 O-C-N 124.398 1.061 . . . . 0.0 108.354 -178.207 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . 0.422 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 97.1 Cg_endo -76.28 154.1 36.35 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.479 1.778 . . . . 0.0 111.003 179.384 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -56.5 134.97 54.49 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.578 1.174 . . . . 0.0 110.299 179.703 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.97 -19.14 55.75 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.562 1.164 . . . . 0.0 111.066 179.747 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.422 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 70.9 mmtt -104.01 149.16 25.41 Favored 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.541 0.789 . . . . 0.0 109.33 176.504 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.5 t-20 -135.06 -50.1 0.75 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.391 1.057 . . . . 0.0 109.275 -168.06 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 48.1 mt -86.62 156.01 20.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.43 1.081 . . . . 0.0 109.267 -166.307 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 98.6 m -113.59 128.27 56.37 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.37 1.044 . . . . 0.0 108.323 177.084 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.517 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 36.8 p90 -121.62 159.67 26.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.449 1.093 . . . . 0.0 110.919 -176.613 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.424 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 14.9 ptpt -130.02 149.99 51.49 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.452 1.095 . . . . 0.0 109.368 171.321 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 76.7 mtm -115.55 134.35 55.15 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.551 1.157 . . . . 0.0 111.02 -177.049 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.413 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 92.8 m-85 -111.02 168.91 9.13 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.564 1.165 . . . . 0.0 111.066 174.63 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.408 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.0 mtt -117.13 142.18 47.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.481 1.113 . . . . 0.0 111.071 164.9 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 91.5 mmm -47.77 -29.55 3.23 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.475 1.11 . . . . 0.0 111.004 -172.824 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.3 t -64.66 -66.56 0.53 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 110.054 173.384 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.412 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 63.1 t0 -96.61 83.68 3.53 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.43 1.081 . . . . 0.0 109.333 -175.678 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.498 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.51 -20.02 51.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 109.317 175.382 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.1 m -72.2 -45.03 62.02 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.417 1.073 . . . . 0.0 110.375 -172.5 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . 0.412 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 39.8 mm -125.24 126.1 25.17 Favored Pre-proline 0 C--N 1.326 -0.429 0 O-C-N 124.423 1.077 . . . . 0.0 109.354 -174.719 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . 0.424 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 74.2 Cg_endo -71.34 158.88 53.29 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.516 1.798 . . . . 0.0 110.973 177.941 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 22.5 m -111.07 -33.38 2.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.479 1.112 . . . . 0.0 109.254 -166.406 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 25.4 mtpt -149.22 147.79 28.82 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.493 1.121 . . . . 0.0 109.34 -179.914 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . 0.46 ' N ' ' HD3' ' A' ' 36' ' ' ARG . 1.3 mpp_? -135.01 170.54 15.74 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.434 1.084 . . . . 0.0 110.245 175.188 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 177.85 -165.89 35.77 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.549 1.156 . . . . 0.0 111.038 -179.66 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . 0.72 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 73.3 m -108.8 150.93 26.93 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 108.31 -0.996 . . . . 0.0 108.31 -175.37 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.474 HD13 ' HD3' ' A' ' 43' ' ' PRO . 14.1 tt -159.93 161.82 1.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.115 . . . . 0.0 109.211 169.847 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.9 p-10 -89.21 -47.23 8.21 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.483 1.114 . . . . 0.0 109.327 179.699 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 66.1 t -113.64 128.04 70.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 109.226 -178.281 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 49.0 t -69.78 122.78 87.0 Favored Pre-proline 0 C--N 1.324 -0.52 0 O-C-N 124.401 1.063 . . . . 0.0 108.276 -172.615 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . 0.474 ' HD3' HD13 ' A' ' 39' ' ' ILE . 55.2 Cg_endo -70.83 138.21 33.95 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.387 1.73 . . . . 0.0 111.013 -178.855 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.9 158.13 36.13 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.459 1.1 . . . . 0.0 109.262 -179.337 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 93.8 m-20 -73.31 142.14 47.14 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 0.0 109.342 -174.225 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 90.4 p -109.61 176.91 4.9 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.117 . . . . 0.0 110.001 179.729 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.3 mt -76.11 -25.92 55.89 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.519 1.137 . . . . 0.0 109.261 -176.266 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.3 mt -96.97 -48.89 5.24 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.412 1.07 . . . . 0.0 109.276 -172.624 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 28.4 m -125.01 148.02 29.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.476 1.11 . . . . 0.0 109.332 -174.559 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . 0.413 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.6 tttt -107.79 145.48 33.5 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.533 1.145 . . . . 0.0 109.336 179.742 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.2 m-85 -117.13 126.51 52.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.454 1.096 . . . . 0.0 110.953 -177.235 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 60.3 t -125.56 128.32 72.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.669 1.23 . . . . 0.0 109.356 172.128 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . 0.517 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 11.7 m -117.81 161.63 19.41 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.484 1.115 . . . . 0.0 108.378 -177.939 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.8 p -160.02 149.8 18.13 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.463 1.102 . . . . 0.0 108.265 176.025 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.6 p-10 -105.87 31.92 4.72 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.564 1.165 . . . . 0.0 109.376 -158.571 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 71.6 p -135.11 172.56 12.84 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.422 1.076 . . . . 0.0 110.367 177.746 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 49.8 m-20 -76.93 136.83 38.81 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.465 1.103 . . . . 0.0 109.293 -172.437 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 74.5 mtm180 52.87 30.86 9.76 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.52 1.137 . . . . 0.0 110.318 171.48 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 25.9 p -84.63 -26.7 27.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.574 1.171 . . . . 0.0 108.354 -173.186 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . 0.686 ' OXT' ' OD1' ' A' ' 60' ' ' ASN . 51.4 p30 . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.603 1.19 . . . . 0.0 109.324 -179.852 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 43.0 mttp . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.646 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 71.5 m -127.82 160.88 30.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.517 1.136 . . . . 0.0 108.272 175.786 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . 0.524 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 97.4 m-20 -81.76 160.77 23.51 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.377 1.048 . . . . 0.0 109.335 -169.762 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 70.3 mmtt -136.34 -84.62 0.36 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.518 1.136 . . . . 0.0 109.338 176.428 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 51.9 tp -89.59 135.45 33.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.6 1.188 . . . . 0.0 109.189 179.487 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . 0.488 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 33.3 m -61.14 153.43 67.1 Favored Pre-proline 0 C--N 1.326 -0.436 0 O-C-N 124.437 1.085 . . . . 0.0 109.317 176.196 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . 0.488 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 91.2 Cg_endo -84.4 -44.2 0.39 Allowed 'Cis proline' 0 C--N 1.359 1.114 0 C-N-CA 120.955 -2.519 . . . . 0.0 110.963 2.694 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . 0.447 ' O ' ' C ' ' A' ' 10' ' ' ALA . 49.3 mm -114.47 -22.3 4.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 109.2 -164.85 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . 0.447 ' C ' ' O ' ' A' ' 9' ' ' ILE . . . -40.43 133.85 1.81 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.458 1.099 . . . . 0.0 109.356 -170.839 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 41.7 p90 -141.11 160.31 40.37 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.451 1.095 . . . . 0.0 110.983 -172.1 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 95.0 mttt -127.3 158.56 36.89 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.455 1.097 . . . . 0.0 109.302 179.152 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 90.5 m -82.46 130.26 35.07 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.602 1.189 . . . . 0.0 110.385 -177.515 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . 0.646 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 92.7 m -69.31 150.79 97.11 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 0.0 108.22 -175.601 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . 0.439 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 92.3 Cg_endo -71.21 155.83 60.25 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.456 1.766 . . . . 0.0 110.894 174.582 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.49 132.97 54.75 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.552 1.158 . . . . 0.0 110.463 -179.464 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 96.97 -16.86 60.26 Favored Glycine 0 CA--C 1.528 0.884 0 O-C-N 124.489 1.118 . . . . 0.0 110.957 176.715 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.439 ' HG2' ' HG2' ' A' ' 15' ' ' PRO . 2.9 mptp? -94.16 148.21 22.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.424 0.72 . . . . 0.0 109.249 176.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 19.2 t-20 -135.9 -47.28 0.66 Allowed 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.503 1.127 . . . . 0.0 109.239 -169.105 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 43.6 mt -86.9 154.32 20.93 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.572 1.17 . . . . 0.0 109.287 -167.17 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 0.49 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 96.9 m -111.03 128.31 55.82 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.523 1.14 . . . . 0.0 108.298 175.921 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.479 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 28.6 p90 -122.62 159.26 28.22 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.519 1.137 . . . . 0.0 111.038 -176.063 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 17.9 ptpt -134.01 145.27 49.31 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.459 1.099 . . . . 0.0 109.313 171.685 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 77.1 mtm -109.27 138.77 45.12 Favored 'General case' 0 C--N 1.327 -0.413 0 O-C-N 124.447 1.092 . . . . 0.0 110.945 -179.101 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.451 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 78.5 m-85 -113.33 170.69 8.04 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.468 1.105 . . . . 0.0 110.98 173.361 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 65.6 mtt -117.36 146.54 43.32 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.388 1.055 . . . . 0.0 111.075 170.698 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 93.2 mmm -53.85 -22.73 10.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.408 1.068 . . . . 0.0 111.023 175.896 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 46.7 t -68.59 -69.04 0.35 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 109.965 168.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.476 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 67.4 t0 -104.69 92.34 4.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.406 1.066 . . . . 0.0 109.282 -174.442 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.412 ' HA ' HD13 ' A' ' 30' ' ' LEU . 2.5 mm? -79.76 -28.55 40.4 Favored 'General case' 0 C--N 1.327 -0.4 0 O-C-N 124.54 1.15 . . . . 0.0 109.305 175.534 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 98.0 m -67.06 -41.8 85.81 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.368 1.043 . . . . 0.0 110.345 -169.893 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . 0.476 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 37.9 mm -125.13 126.51 25.19 Favored Pre-proline 0 C--N 1.322 -0.588 0 O-C-N 124.43 1.081 . . . . 0.0 109.346 -174.497 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 60.5 Cg_endo -70.25 158.26 56.86 Favored 'Trans proline' 0 C--N 1.361 1.193 0 O-C-N 124.442 1.759 . . . . 0.0 111.038 178.723 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 25.1 m -114.2 -30.03 2.16 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.409 0 O-C-N 124.525 1.141 . . . . 0.0 109.236 -165.328 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 38.0 mtpt -145.32 146.59 31.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 109.325 -178.125 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.4 mpp_? -138.5 154.46 48.8 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.394 1.059 . . . . 0.0 110.403 177.082 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -173.35 -173.69 39.84 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.528 1.142 . . . . 0.0 111.016 -175.008 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . 0.614 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 35.6 m -105.86 154.79 20.06 Favored 'General case' 0 C--N 1.325 -0.494 0 N-CA-C 108.355 -0.98 . . . . 0.0 108.355 178.66 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.482 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.4 tt -159.15 161.74 1.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.441 1.088 . . . . 0.0 109.28 169.765 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 24.2 p-10 -88.78 -47.79 7.96 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.607 1.192 . . . . 0.0 109.272 -179.292 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.4 t -114.3 128.96 71.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.587 1.179 . . . . 0.0 109.258 -178.761 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.8 t -69.79 121.18 81.77 Favored Pre-proline 0 C--N 1.324 -0.52 0 O-C-N 124.524 1.14 . . . . 0.0 108.268 -173.555 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . 0.482 ' HD3' HD13 ' A' ' 39' ' ' ILE . 56.4 Cg_endo -71.39 139.51 34.91 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.537 1.809 . . . . 0.0 110.979 -179.201 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.47 160.02 33.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.395 1.06 . . . . 0.0 109.361 178.773 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.9 m-20 -72.04 143.35 49.15 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.598 1.186 . . . . 0.0 109.379 -174.357 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 94.1 p -108.54 174.6 5.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.444 1.09 . . . . 0.0 110.019 177.41 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -75.95 -25.05 55.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.446 1.091 . . . . 0.0 109.315 -177.527 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.3 mt -94.92 -50.93 4.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.132 . . . . 0.0 109.24 -172.897 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.4 m -125.01 147.23 29.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.431 1.082 . . . . 0.0 109.353 -175.024 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . 0.451 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 87.0 tttt -101.39 144.7 29.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.575 1.172 . . . . 0.0 109.365 179.324 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 96.8 m-85 -115.79 125.07 52.25 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 0.0 110.976 -178.354 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 57.6 t -125.14 129.8 73.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.549 1.155 . . . . 0.0 109.405 172.215 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . 0.479 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 6.5 m -119.16 162.22 19.01 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.564 1.165 . . . . 0.0 108.328 -179.694 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.9 p -160.05 149.93 18.19 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.382 1.051 . . . . 0.0 108.332 174.908 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.5 p-10 -105.01 36.1 2.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.542 1.152 . . . . 0.0 109.368 -157.516 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 56' ' ' THR . . . . . 0.445 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 35.8 p -138.29 169.99 16.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.121 . . . . 0.0 110.452 174.22 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 42.0 m-20 -78.52 140.33 38.56 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.631 1.207 . . . . 0.0 109.408 -171.286 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 29.7 mtt180 50.96 31.8 6.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 110.342 176.276 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . 0.49 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 31.3 p -80.88 -27.64 36.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.423 1.077 . . . . 0.0 108.35 -174.055 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . 0.524 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 41.7 p30 . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.585 1.178 . . . . 0.0 109.215 178.66 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 50.0 mttp . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.242 -0.651 . . . . 0.0 109.242 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.635 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 78.0 m -123.1 158.4 30.75 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.387 1.054 . . . . 0.0 108.216 173.297 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . 0.613 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 97.0 m-20 -84.23 158.89 21.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.565 1.166 . . . . 0.0 109.392 -176.568 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 63.4 mmtt -136.15 -85.0 0.36 Allowed 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.54 1.15 . . . . 0.0 109.413 178.664 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 52.5 tp -90.81 134.87 34.11 Favored 'General case' 0 C--N 1.327 -0.404 0 O-C-N 124.466 1.104 . . . . 0.0 109.303 179.675 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . 0.484 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.2 m -61.28 153.6 67.27 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.463 1.102 . . . . 0.0 109.234 176.53 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . 0.484 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 87.8 Cg_endo -84.42 -42.06 0.55 Allowed 'Cis proline' 0 C--N 1.36 1.181 0 C-N-CA 120.99 -2.504 . . . . 0.0 111.026 2.539 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . 0.438 ' O ' ' C ' ' A' ' 10' ' ' ALA . 51.0 mm -115.46 -22.6 4.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.466 1.104 . . . . 0.0 109.365 -164.972 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . 0.438 ' C ' ' O ' ' A' ' 9' ' ' ILE . . . -41.1 133.43 2.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.147 . . . . 0.0 109.298 -170.451 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 49.0 p90 -140.75 161.59 37.42 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.434 1.084 . . . . 0.0 110.933 -172.232 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 95.8 mttt -128.39 157.4 41.14 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.623 1.202 . . . . 0.0 109.278 177.91 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 92.9 m -82.74 128.77 34.69 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.508 1.13 . . . . 0.0 110.386 -176.941 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . 0.617 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 87.2 m -69.18 149.69 97.51 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 108.273 -177.064 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . 0.402 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 81.5 Cg_endo -71.16 156.06 60.11 Favored 'Trans proline' 0 C--N 1.359 1.109 0 O-C-N 124.646 1.866 . . . . 0.0 110.907 175.249 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -57.37 135.25 56.52 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.512 1.133 . . . . 0.0 110.272 178.887 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 98.0 -21.44 46.04 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.477 1.111 . . . . 0.0 111.068 177.527 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.776 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -91.78 154.73 18.74 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.544 0.791 . . . . 0.0 109.288 176.924 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 18.0 t-20 -150.1 -34.74 0.17 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.646 1.216 . . . . 0.0 109.321 -167.487 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 25.9 mt -90.41 151.46 21.41 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 109.272 -176.532 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 0.473 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 79.7 m -113.8 127.91 56.2 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 108.284 173.252 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.522 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 31.1 p90 -120.96 160.11 24.2 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.496 1.123 . . . . 0.0 110.957 -175.709 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.42 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 14.4 ptpt -133.85 148.2 51.26 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.519 1.137 . . . . 0.0 109.34 172.018 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 78.3 mtm -112.04 137.19 50.41 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.365 1.04 . . . . 0.0 111.014 -178.304 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.412 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 77.4 m-85 -112.48 170.03 8.46 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.391 1.057 . . . . 0.0 111.01 173.084 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.419 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.9 mtt -115.7 141.66 47.78 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 0.0 111.01 164.622 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.7 mmm -49.23 -28.13 4.31 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.448 1.092 . . . . 0.0 111.049 -172.918 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.3 t -61.23 -76.31 0.06 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.578 1.173 . . . . 0.0 109.998 169.751 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.465 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 63.6 t0 -90.48 85.28 6.1 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.448 1.093 . . . . 0.0 109.309 -175.138 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.495 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -77.9 -20.57 52.65 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.466 1.104 . . . . 0.0 109.32 174.955 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.6 m -71.03 -44.03 66.69 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.466 1.103 . . . . 0.0 110.378 -172.116 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . 0.465 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 37.5 mm -125.47 126.1 25.06 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 109.286 -174.296 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . 0.42 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 63.7 Cg_endo -71.09 159.53 52.0 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.513 1.796 . . . . 0.0 110.985 178.794 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 21.7 m -112.4 -30.1 2.27 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.558 0 O-C-N 124.512 1.132 . . . . 0.0 109.318 -166.899 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 33.2 mtpt -148.24 149.27 31.59 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.514 1.134 . . . . 0.0 109.246 179.879 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . 0.402 ' HD3' ' N ' ' A' ' 36' ' ' ARG . 1.5 mpp_? -138.54 158.27 44.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.544 1.152 . . . . 0.0 110.326 176.301 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -173.53 -171.54 38.16 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.68 1.238 . . . . 0.0 111.001 -176.061 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . 0.635 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 57.5 m -108.49 153.13 23.78 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.359 -0.978 . . . . 0.0 108.359 -178.112 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.491 HD13 ' HD3' ' A' ' 43' ' ' PRO . 12.8 tt -160.03 162.51 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.424 1.077 . . . . 0.0 109.339 171.193 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 24.9 p-10 -89.75 -47.6 7.81 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.507 1.129 . . . . 0.0 109.296 178.888 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 66.3 t -113.56 127.41 70.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.524 1.14 . . . . 0.0 109.394 -177.828 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . 0.413 ' HA ' ' HG ' ' A' ' 53' ' ' CYS . 48.9 t -69.91 122.27 85.47 Favored Pre-proline 0 C--N 1.324 -0.543 0 O-C-N 124.466 1.104 . . . . 0.0 108.314 -172.918 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . 0.491 ' HD3' HD13 ' A' ' 39' ' ' ILE . 55.6 Cg_endo -70.79 139.33 36.42 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.576 1.829 . . . . 0.0 110.995 -179.62 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.69 159.9 33.61 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.442 1.089 . . . . 0.0 109.208 -179.88 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.7 m-20 -72.86 143.64 47.72 Favored 'General case' 0 C--N 1.328 -0.368 0 O-C-N 124.488 1.118 . . . . 0.0 109.346 -174.714 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 92.4 p -109.32 176.06 5.22 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.457 1.098 . . . . 0.0 109.955 177.283 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.14 -25.64 55.52 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.604 1.19 . . . . 0.0 109.265 -176.415 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.0 mt -96.83 -49.15 5.17 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.607 1.192 . . . . 0.0 109.287 -172.294 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.3 m -124.97 146.79 30.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.466 1.104 . . . . 0.0 109.378 -174.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . 0.412 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.7 tttt -103.69 145.01 30.7 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.507 1.129 . . . . 0.0 109.353 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 96.9 m-85 -116.31 124.94 51.39 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.459 1.099 . . . . 0.0 110.968 -177.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 61.5 t -125.01 129.75 73.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.549 1.156 . . . . 0.0 109.348 173.373 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . 0.522 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 6.1 m -120.21 162.44 19.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.534 1.146 . . . . 0.0 108.18 -179.503 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.3 p -157.24 149.64 22.99 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.601 1.188 . . . . 0.0 108.25 173.49 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.0 p-10 -104.98 33.52 3.6 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.564 1.165 . . . . 0.0 109.236 -157.079 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 74.4 p -135.14 172.21 13.34 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.458 1.098 . . . . 0.0 110.37 174.125 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 39.5 m-20 -74.91 137.37 41.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 109.174 -173.754 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 53.8 mtm180 52.69 31.23 9.95 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.492 1.12 . . . . 0.0 110.303 170.356 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . 0.473 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 28.1 p -84.0 -22.59 31.31 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.441 1.088 . . . . 0.0 108.244 -173.164 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . 0.613 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 51.3 p30 . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.578 1.173 . . . . 0.0 109.338 176.7 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . 0.405 ' O ' ' SG ' ' A' ' 21' ' ' CYS . 30.2 mmtp . . . . . 0 N--CA 1.454 -0.226 0 N-CA-C 109.26 -0.645 . . . . 0.0 109.26 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.656 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 74.7 m -126.76 154.65 43.93 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.497 1.123 . . . . 0.0 108.366 171.193 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . 0.419 ' HB2' ' OXT' ' A' ' 60' ' ' ASN . 91.2 m-20 -80.02 154.17 28.35 Favored 'General case' 0 C--N 1.327 -0.373 0 O-C-N 124.434 1.084 . . . . 0.0 109.219 -175.059 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 24.6 mmmt -139.08 -83.19 0.28 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.345 -177.808 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 56.5 tp -89.02 133.47 34.33 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.517 1.135 . . . . 0.0 109.332 -179.458 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . 0.468 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.4 m -63.4 152.98 83.98 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 0.0 109.314 177.543 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . 0.468 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 89.9 Cg_endo -84.13 -41.33 0.64 Allowed 'Cis proline' 0 C--N 1.361 1.227 0 C-N-CA 120.958 -2.518 . . . . 0.0 111.133 2.228 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . 0.426 ' O ' ' C ' ' A' ' 10' ' ' ALA . 51.1 mm -115.43 -22.87 4.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.566 1.166 . . . . 0.0 109.26 -166.533 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . 0.426 ' C ' ' O ' ' A' ' 9' ' ' ILE . . . -41.48 134.81 2.23 Favored 'General case' 0 C--N 1.322 -0.591 0 O-C-N 124.64 1.213 . . . . 0.0 109.213 -170.204 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 48.6 p90 -138.1 161.48 36.67 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.583 1.177 . . . . 0.0 111.033 -172.241 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 94.0 mttt -126.07 157.83 36.97 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.497 1.123 . . . . 0.0 109.274 179.193 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 87.0 m -81.67 129.89 34.86 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.569 1.168 . . . . 0.0 110.459 -179.222 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . 0.651 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 90.1 m -69.05 146.34 97.13 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.453 1.096 . . . . 0.0 108.305 -175.949 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . 0.41 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 87.6 Cg_endo -75.94 156.05 38.78 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.448 1.762 . . . . 0.0 110.894 177.668 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -56.94 134.5 55.64 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.392 1.058 . . . . 0.0 110.43 -176.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 96.05 -11.8 67.38 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.462 1.101 . . . . 0.0 110.958 176.067 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.41 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 70.5 mmtt -103.7 148.48 26.0 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.49 0.759 . . . . 0.0 109.224 176.269 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.3 t-20 -135.07 -50.79 0.76 Allowed 'General case' 0 C--N 1.327 -0.401 0 O-C-N 124.46 1.1 . . . . 0.0 109.246 -168.839 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 39.8 mt -85.89 155.52 20.91 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.618 1.199 . . . . 0.0 109.263 -166.923 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 0.5 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 90.6 m -111.9 126.31 54.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 0.0 108.287 177.643 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.512 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 31.3 p90 -121.16 159.12 26.49 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.458 1.098 . . . . 0.0 110.867 -176.34 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.421 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 15.1 ptpt -132.2 149.83 52.29 Favored 'General case' 0 C--N 1.327 -0.383 0 O-C-N 124.417 1.073 . . . . 0.0 109.197 173.472 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 77.9 mtm -115.18 134.6 55.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 111.039 -177.64 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.422 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 78.0 m-85 -110.75 169.91 8.44 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.558 1.161 . . . . 0.0 111.029 173.363 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.403 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.2 mtt -114.22 142.5 46.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.33 1.019 . . . . 0.0 110.961 163.045 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 90.0 mmm -48.74 -28.36 3.57 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.956 -173.022 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.2 t -62.36 -76.66 0.06 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.479 1.112 . . . . 0.0 109.93 170.005 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.457 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 61.2 t0 -87.81 83.4 7.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 0.0 109.24 -174.923 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.491 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -77.66 -20.19 54.15 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.477 1.111 . . . . 0.0 109.364 174.691 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 93.0 m -71.3 -44.93 64.23 Favored 'General case' 0 C--N 1.323 -0.561 0 O-C-N 124.609 1.193 . . . . 0.0 110.452 -172.459 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . 0.457 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 36.6 mm -125.74 126.43 24.92 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.581 1.175 . . . . 0.0 109.216 -174.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . 0.421 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 68.2 Cg_endo -71.22 159.54 51.67 Favored 'Trans proline' 0 C--N 1.362 1.24 0 O-C-N 124.462 1.769 . . . . 0.0 110.963 178.31 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 23.2 m -112.06 -33.13 2.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.461 1.1 . . . . 0.0 109.29 -166.438 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 35.6 mtpt -149.46 146.75 27.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.389 1.056 . . . . 0.0 109.209 179.388 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . 0.416 ' HB3' ' ND2' ' A' ' 60' ' ' ASN . 0.4 OUTLIER -133.81 171.55 14.0 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 110.329 176.061 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 179.0 -169.44 40.8 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.577 1.173 . . . . 0.0 110.935 -179.716 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . 0.656 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 83.9 m -104.48 151.57 23.4 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 108.358 -0.978 . . . . 0.0 108.358 -179.374 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.461 HD13 ' HD3' ' A' ' 43' ' ' PRO . 14.0 tt -159.6 161.54 1.51 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.583 1.177 . . . . 0.0 109.272 169.096 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 24.6 p-10 -89.25 -47.46 8.04 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.334 1.021 . . . . 0.0 109.287 179.783 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 67.9 t -112.92 127.71 70.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.11 . . . . 0.0 109.254 -177.448 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . 0.4 ' HA ' ' HG ' ' A' ' 53' ' ' CYS . 48.9 t -69.82 121.4 82.52 Favored Pre-proline 0 C--N 1.326 -0.43 0 O-C-N 124.485 1.116 . . . . 0.0 108.284 -172.929 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . 0.461 ' HD3' HD13 ' A' ' 39' ' ' ILE . 50.3 Cg_endo -70.06 138.15 36.21 Favored 'Trans proline' 0 C--N 1.358 1.073 0 O-C-N 124.465 1.771 . . . . 0.0 110.971 -179.356 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.49 159.13 34.84 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.519 1.137 . . . . 0.0 109.379 179.479 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.7 m-20 -72.28 142.27 48.89 Favored 'General case' 0 C--N 1.323 -0.565 0 O-C-N 124.447 1.092 . . . . 0.0 109.472 -174.295 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 92.4 p -108.65 175.58 5.42 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.373 1.045 . . . . 0.0 110.022 177.719 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.1 mt -75.57 -24.8 56.67 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.579 1.174 . . . . 0.0 109.354 -176.505 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.1 mt -97.17 -49.57 4.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.618 1.199 . . . . 0.0 109.406 -172.577 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.1 m -124.96 146.51 30.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.444 1.09 . . . . 0.0 109.267 -174.34 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . 0.422 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 87.0 tttt -103.66 145.49 29.98 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.449 1.093 . . . . 0.0 109.313 179.701 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 97.5 m-85 -117.12 125.59 51.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.439 1.087 . . . . 0.0 110.961 -177.832 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 60.3 t -125.48 131.13 72.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.54 0 O-C-N 124.542 1.151 . . . . 0.0 109.347 172.333 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . 0.512 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 8.1 m -120.4 161.58 20.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.136 . . . . 0.0 108.382 -178.78 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.5 p -158.23 149.56 21.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.117 . . . . 0.0 108.416 174.729 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 48.4 p-10 -105.07 35.17 2.9 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.538 1.149 . . . . 0.0 109.278 -159.127 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 63.1 p -135.19 171.56 14.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.546 1.154 . . . . 0.0 110.324 173.198 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 49.5 m-20 -76.22 135.73 39.7 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.543 1.152 . . . . 0.0 109.315 -171.935 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 75.6 mtm180 52.76 31.97 11.38 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.575 1.172 . . . . 0.0 110.28 172.095 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . 0.5 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 28.4 p -84.23 -24.97 29.8 Favored 'General case' 0 C--N 1.326 -0.413 0 O-C-N 124.348 1.03 . . . . 0.0 108.305 -173.951 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . 0.634 ' OXT' ' OD1' ' A' ' 60' ' ' ASN . 48.4 p30 . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.442 1.088 . . . . 0.0 109.278 -177.928 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 92.7 mttt . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.291 -0.633 . . . . 0.0 109.291 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.825 ' HG ' ' HA ' ' A' ' 38' ' ' CYS . 80.3 m -124.64 154.34 40.89 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.586 1.179 . . . . 0.0 108.322 174.63 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . 0.564 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 98.4 m-20 -80.78 160.43 24.87 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.483 1.114 . . . . 0.0 109.299 -173.095 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . 0.41 ' HG2' ' HG ' ' A' ' 6' ' ' LEU . 38.1 ttpt -137.69 -84.34 0.31 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.568 1.167 . . . . 0.0 109.347 178.029 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . 0.41 ' HG ' ' HG2' ' A' ' 5' ' ' LYS . 91.7 mt -99.76 150.49 22.27 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.502 1.126 . . . . 0.0 109.297 179.174 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . 0.479 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 34.5 m -71.18 154.13 94.04 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.121 . . . . 0.0 109.279 175.176 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . 0.479 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 98.4 Cg_endo -84.1 -42.21 0.56 Allowed 'Cis proline' 0 C--N 1.359 1.114 0 C-N-CA 121.065 -2.473 . . . . 0.0 110.989 1.213 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . 0.406 HD11 ' HA ' ' A' ' 9' ' ' ILE . 51.1 mm -115.57 -16.21 9.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.43 0 O-C-N 124.427 1.079 . . . . 0.0 109.202 -166.166 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -42.84 131.72 4.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.453 1.095 . . . . 0.0 109.326 -173.696 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 51.7 p90 -138.83 163.59 31.85 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.523 1.139 . . . . 0.0 110.969 -173.593 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 53.3 mtpt -112.98 149.63 33.0 Favored 'General case' 0 C--N 1.323 -0.557 0 O-C-N 124.533 1.145 . . . . 0.0 109.323 172.153 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 97.1 m -84.69 122.59 29.31 Favored 'General case' 0 N--CA 1.451 -0.412 0 O-C-N 124.465 1.103 . . . . 0.0 110.346 175.613 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . 0.585 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 82.5 m -69.3 140.22 90.23 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 108.22 -173.291 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . 0.419 ' CG ' ' HD2' ' A' ' 18' ' ' LYS . 94.7 Cg_endo -75.71 155.05 39.62 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.628 1.857 . . . . 0.0 111.008 173.865 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -57.04 135.61 56.31 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.445 1.09 . . . . 0.0 110.295 175.941 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 102.35 -22.49 37.49 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.479 1.112 . . . . 0.0 110.94 -178.969 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.419 ' HD2' ' CG ' ' A' ' 15' ' ' PRO . 84.0 mttt -99.95 154.75 18.13 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.481 0.753 . . . . 0.0 109.341 173.774 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 18.7 t-20 -154.98 -30.1 0.1 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.531 1.145 . . . . 0.0 109.446 -168.927 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 45.2 mt -90.84 152.19 20.86 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.481 1.113 . . . . 0.0 109.297 -177.155 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 0.525 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 92.5 m -114.68 133.16 56.08 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.676 1.235 . . . . 0.0 108.268 173.302 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.423 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 20.8 p90 -120.94 155.72 33.63 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.458 1.098 . . . . 0.0 111.046 -174.673 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 15.9 ptpt -132.75 147.33 52.32 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.373 1.046 . . . . 0.0 109.242 168.137 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 84.9 mtp -113.44 138.75 49.64 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.575 1.172 . . . . 0.0 110.985 -177.492 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.43 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 95.5 m-85 -115.68 166.6 11.75 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.589 1.181 . . . . 0.0 110.917 174.083 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.418 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.8 mtt -116.25 142.11 47.26 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.419 1.074 . . . . 0.0 110.956 165.146 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.6 mmm -47.5 -29.93 3.11 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.446 1.091 . . . . 0.0 111.0 -172.835 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.2 t -62.48 -76.21 0.06 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 110.021 170.552 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.425 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 62.2 t0 -88.12 83.95 6.95 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.569 1.168 . . . . 0.0 109.23 -174.494 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.431 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.12 -20.05 52.89 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.625 1.203 . . . . 0.0 109.21 174.561 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.0 m -72.03 -45.13 62.03 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.477 1.11 . . . . 0.0 110.415 -171.547 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . 0.425 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 39.2 mm -125.36 125.07 25.17 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.537 1.148 . . . . 0.0 109.377 -174.557 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 71.4 Cg_endo -71.95 157.19 55.25 Favored 'Trans proline' 0 C--N 1.358 1.068 0 O-C-N 124.502 1.79 . . . . 0.0 110.832 178.466 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 34.7 m -117.11 -21.96 4.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.469 1.106 . . . . 0.0 109.361 -165.179 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 46.4 mtpt -141.35 138.44 33.07 Favored 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.441 1.088 . . . . 0.0 109.236 -179.845 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -139.98 151.29 45.39 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.566 1.166 . . . . 0.0 110.215 175.078 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -179.38 -164.89 32.66 Favored Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.607 1.192 . . . . 0.0 110.929 -178.185 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . 0.825 ' HA ' ' HG ' ' A' ' 3' ' ' CYS . 40.0 m -101.75 154.8 18.57 Favored 'General case' 0 C--N 1.326 -0.422 0 N-CA-C 108.305 -0.998 . . . . 0.0 108.305 -177.306 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.515 HD13 ' HD3' ' A' ' 43' ' ' PRO . 12.2 tt -159.8 161.27 1.55 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.326 168.543 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 23.3 p-10 -90.04 -50.44 6.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.565 1.166 . . . . 0.0 109.382 178.688 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.3 t -115.32 127.76 72.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.531 1.144 . . . . 0.0 109.371 -176.896 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.9 t -70.11 124.08 90.04 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.389 1.056 . . . . 0.0 108.314 -175.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . 0.515 ' HD3' HD13 ' A' ' 39' ' ' ILE . 73.6 Cg_endo -77.42 143.3 21.81 Favored 'Trans proline' 0 C--N 1.361 1.231 0 O-C-N 124.423 1.749 . . . . 0.0 111.046 -178.178 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -68.97 158.79 34.0 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.451 1.094 . . . . 0.0 109.251 179.91 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 94.8 m-20 -74.6 145.45 43.3 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.595 1.185 . . . . 0.0 109.313 -173.83 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 86.5 p -109.98 176.65 4.98 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.47 1.106 . . . . 0.0 109.969 177.784 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.29 -27.22 56.53 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.464 1.103 . . . . 0.0 109.312 -176.38 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.8 mt -95.48 -48.3 5.9 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.429 1.081 . . . . 0.0 109.25 -172.137 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 28.7 m -124.54 146.6 29.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.147 . . . . 0.0 109.37 -175.793 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . 0.43 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.7 tttt -103.83 145.04 30.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.266 178.109 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 97.8 m-85 -116.3 127.43 54.7 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.508 1.13 . . . . 0.0 110.891 -178.158 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . 0.423 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 61.5 t -124.56 133.71 68.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.462 1.101 . . . . 0.0 109.303 172.589 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . 0.406 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 7.5 m -121.42 162.93 19.56 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.462 1.101 . . . . 0.0 108.365 176.726 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.4 p -160.03 149.92 18.22 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.121 . . . . 0.0 108.312 173.551 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.8 p-10 -104.86 32.04 4.41 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.504 1.128 . . . . 0.0 109.367 -156.57 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 74.6 p -135.18 173.02 12.19 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.519 1.137 . . . . 0.0 110.331 175.762 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 41.1 m-20 -75.97 136.78 40.02 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.415 1.072 . . . . 0.0 109.331 -171.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 76.7 mtm180 50.03 32.35 5.67 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.448 1.093 . . . . 0.0 110.256 172.311 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . 0.525 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 27.4 p -82.44 -21.78 35.53 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.522 1.139 . . . . 0.0 108.337 -175.027 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . 0.564 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 43.7 p30 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.392 1.058 . . . . 0.0 109.296 175.289 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 24.9 mmtp . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 109.33 -0.619 . . . . 0.0 109.33 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.677 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 62.7 m -121.57 149.36 43.25 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.42 1.075 . . . . 0.0 108.325 176.507 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . 0.584 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 97.9 m-20 -80.88 148.79 29.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.454 1.096 . . . . 0.0 109.349 -176.422 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 26.8 mmmt -137.74 -83.78 0.32 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.268 -174.635 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 53.9 tp -85.72 135.2 33.85 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.413 1.071 . . . . 0.0 109.244 179.188 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . 0.491 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.2 m -64.49 154.11 85.02 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.362 1.039 . . . . 0.0 109.287 178.139 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . 0.491 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 96.0 Cg_endo -84.54 -42.73 0.49 Allowed 'Cis proline' 0 C--N 1.361 1.206 0 C-N-CA 120.943 -2.524 . . . . 0.0 110.955 1.462 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . 0.418 ' HA ' HD12 ' A' ' 9' ' ' ILE . 50.9 mm -116.97 -15.53 9.3 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.555 0 O-C-N 124.493 1.121 . . . . 0.0 109.339 -166.48 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -44.27 134.45 4.96 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.458 1.099 . . . . 0.0 109.335 -173.431 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 52.1 p90 -136.65 161.95 34.5 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.476 1.11 . . . . 0.0 110.988 -175.759 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 97.0 mttt -123.33 154.49 38.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.57 1.169 . . . . 0.0 109.328 177.551 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 93.6 m -82.75 129.54 34.99 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.448 1.092 . . . . 0.0 110.352 -177.841 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . 0.611 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 86.6 m -69.19 142.27 92.54 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 108.303 -175.432 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 88.0 Cg_endo -76.84 155.44 34.57 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.482 1.78 . . . . 0.0 110.905 177.901 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.31 135.93 56.52 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.498 1.123 . . . . 0.0 110.276 176.947 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 100.08 -28.01 17.64 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.528 1.143 . . . . 0.0 111.003 -176.932 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 83.4 mttt -100.39 155.42 17.82 Favored 'General case' 0 C--N 1.323 -0.562 0 O-C-N 124.539 0.788 . . . . 0.0 109.288 171.771 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 43.3 t30 -150.55 -34.56 0.16 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.548 1.155 . . . . 0.0 109.256 -172.371 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 49.8 mt -90.28 155.66 18.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.395 1.06 . . . . 0.0 109.427 -171.561 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 88.4 m -111.75 127.92 55.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.397 1.061 . . . . 0.0 108.236 175.559 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.43 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 20.0 p90 -116.01 155.65 27.7 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.549 1.156 . . . . 0.0 111.012 -177.427 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.407 ' HE3' ' HA ' ' A' ' 60' ' ' ASN . 17.8 ptpt -135.15 144.85 47.28 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.411 1.069 . . . . 0.0 109.33 168.256 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 75.9 mtm -110.24 138.5 46.54 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.511 1.132 . . . . 0.0 111.015 -178.688 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 87.9 m-85 -113.28 168.37 9.79 Favored 'General case' 0 C--N 1.327 -0.4 0 O-C-N 124.424 1.077 . . . . 0.0 110.89 173.116 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 65.8 mtt -116.7 143.59 45.46 Favored 'General case' 0 C--N 1.328 -0.365 0 O-C-N 124.514 1.134 . . . . 0.0 110.952 163.359 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' MET . . . . . 0.414 ' HA ' HD11 ' A' ' 30' ' ' LEU . 92.7 mmm -49.44 -29.13 6.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.46 1.1 . . . . 0.0 111.028 -173.213 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.3 t -60.25 -76.95 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.601 1.188 . . . . 0.0 110.126 171.136 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.452 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 63.4 t0 -90.01 84.77 6.2 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.518 1.136 . . . . 0.0 109.322 -175.123 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.515 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -77.03 -21.51 54.46 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.406 1.066 . . . . 0.0 109.317 175.72 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 94.2 m -71.49 -44.27 65.03 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.57 1.169 . . . . 0.0 110.338 -171.884 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . 0.452 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 36.2 mm -125.59 125.15 25.02 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.559 1.162 . . . . 0.0 109.209 -174.39 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 60.6 Cg_endo -70.75 160.44 49.4 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.611 1.848 . . . . 0.0 111.143 179.387 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 18.1 m -109.9 -31.74 2.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.531 0 O-C-N 124.394 1.059 . . . . 0.0 109.296 -166.074 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 36.1 mtpt -147.33 147.74 30.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.546 1.154 . . . . 0.0 109.395 -179.788 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . 0.428 ' N ' ' HD3' ' A' ' 36' ' ' ARG . 0.1 OUTLIER -134.53 170.75 15.3 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.477 1.111 . . . . 0.0 110.3 173.643 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 174.04 -167.27 39.68 Favored Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.485 1.115 . . . . 0.0 110.924 177.199 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . 0.677 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 63.8 m -100.05 152.86 19.73 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 108.267 -1.012 . . . . 0.0 108.267 178.067 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.497 HD13 ' HD3' ' A' ' 43' ' ' PRO . 10.6 tt -157.44 161.31 1.81 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.425 0 O-C-N 124.527 1.142 . . . . 0.0 109.211 171.119 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 23.5 p-10 -90.41 -51.26 5.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.547 1.154 . . . . 0.0 109.247 -179.651 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.2 t -114.9 127.95 72.23 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.406 0 O-C-N 124.447 1.092 . . . . 0.0 109.349 -177.304 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.9 t -70.63 121.22 83.02 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.13 . . . . 0.0 108.345 -176.298 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . 0.497 ' HD3' HD13 ' A' ' 39' ' ' ILE . 58.8 Cg_endo -74.78 142.62 28.81 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.526 1.803 . . . . 0.0 111.053 -177.961 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.64 159.6 33.13 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.487 1.117 . . . . 0.0 109.288 179.723 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.6 m-20 -74.61 145.24 43.45 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.123 . . . . 0.0 109.288 -173.22 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 96.1 p -109.65 177.34 4.76 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.464 1.102 . . . . 0.0 110.081 176.446 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 95.9 mt -75.53 -28.84 59.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.536 1.147 . . . . 0.0 109.303 -177.688 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 95.2 mt -93.54 -48.75 6.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.099 . . . . 0.0 109.392 -171.627 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 26.0 m -125.6 147.17 30.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 109.29 -174.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.8 tttt -106.42 144.24 33.38 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.457 1.098 . . . . 0.0 109.321 178.627 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 96.6 m-85 -116.86 127.73 54.56 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.429 1.081 . . . . 0.0 111.055 -177.851 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . 0.42 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 59.2 t -125.55 131.09 72.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.512 1.132 . . . . 0.0 109.225 174.508 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . 0.43 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 4.7 m -119.49 160.97 21.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.559 1.162 . . . . 0.0 108.359 178.414 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.4 p -160.97 147.05 14.71 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.498 1.124 . . . . 0.0 108.394 175.051 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 47.2 p-10 -105.72 35.96 2.7 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.373 1.046 . . . . 0.0 109.237 -161.177 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 56' ' ' THR . . . . . 0.404 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 46.2 p -134.71 170.11 16.32 Favored 'General case' 0 C--N 1.323 -0.576 0 O-C-N 124.555 1.159 . . . . 0.0 110.471 176.31 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 48.3 m-20 -77.7 137.01 38.26 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.473 1.108 . . . . 0.0 109.298 -169.13 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 77.0 mtm180 51.27 34.31 11.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.115 . . . . 0.0 110.253 172.649 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . 0.404 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 27.0 p -83.48 -27.22 29.6 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.493 1.121 . . . . 0.0 108.361 -173.471 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . 0.584 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 52.1 p30 . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.506 1.129 . . . . 0.0 109.315 178.168 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 92.4 mttt . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.357 -0.608 . . . . 0.0 109.357 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.638 ' HG ' ' HA ' ' A' ' 38' ' ' CYS . 77.2 m -124.89 154.62 40.8 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.457 1.098 . . . . 0.0 108.323 175.104 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 88.8 m-20 -79.12 160.5 27.01 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.559 1.162 . . . . 0.0 109.35 -171.097 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 36.7 ttpt -137.05 -84.13 0.34 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.55 1.156 . . . . 0.0 109.196 -178.732 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 45.2 tp -113.49 144.46 42.8 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.49 1.119 . . . . 0.0 109.275 -176.958 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . 0.4 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 34.6 m -62.58 151.41 83.73 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.485 1.116 . . . . 0.0 109.253 175.958 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . 0.4 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 93.4 Cg_endo -83.7 -41.78 0.63 Allowed 'Cis proline' 0 C--N 1.361 1.209 0 C-N-CA 120.945 -2.523 . . . . 0.0 111.064 1.906 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . 0.443 HD13 ' HA ' ' A' ' 9' ' ' ILE . 50.4 mm -117.18 -17.81 7.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.383 1.052 . . . . 0.0 109.288 -165.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -44.1 133.15 5.31 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.519 1.137 . . . . 0.0 109.317 -172.378 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 53.8 p90 -139.83 164.38 30.13 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.453 1.095 . . . . 0.0 110.92 -174.143 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 96.9 mttt -111.13 148.43 32.73 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.588 1.18 . . . . 0.0 109.324 172.656 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 97.0 m -85.1 124.88 32.29 Favored 'General case' 0 C--N 1.322 -0.597 0 O-C-N 124.518 1.136 . . . . 0.0 110.393 175.231 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . 0.589 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 85.1 m -69.14 142.35 92.78 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.469 1.106 . . . . 0.0 108.306 -173.003 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . 0.432 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 96.5 Cg_endo -76.9 154.31 33.65 Favored 'Trans proline' 0 C--N 1.359 1.114 0 O-C-N 124.574 1.828 . . . . 0.0 110.972 175.577 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -56.58 134.94 54.75 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.507 1.129 . . . . 0.0 110.18 -178.654 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.56 -11.62 64.85 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.558 1.161 . . . . 0.0 110.971 176.558 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.432 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 71.4 mmtt -104.69 148.24 26.78 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.512 0.772 . . . . 0.0 109.239 176.401 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 19.2 t-20 -135.36 -49.98 0.73 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.423 1.077 . . . . 0.0 109.398 -168.564 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 50.7 mt -84.82 155.01 21.97 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.426 1.079 . . . . 0.0 109.255 -167.515 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 0.504 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 90.4 m -113.24 127.12 56.06 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.512 1.133 . . . . 0.0 108.332 178.243 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.471 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 30.9 p90 -120.32 157.02 30.1 Favored 'General case' 0 C--N 1.323 -0.576 0 O-C-N 124.466 1.104 . . . . 0.0 110.99 -175.116 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.0 ptpt -132.41 149.85 52.27 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.477 1.11 . . . . 0.0 109.324 171.293 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 79.3 mtp -114.46 137.08 52.3 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.48 1.112 . . . . 0.0 111.048 -176.311 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 96.9 m-85 -115.24 166.2 12.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.522 1.139 . . . . 0.0 110.947 174.466 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.409 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.1 mtt -114.95 142.04 47.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 0.0 111.039 164.644 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.4 mmm -47.73 -30.68 4.05 Favored 'General case' 0 C--N 1.327 -0.401 0 O-C-N 124.356 1.035 . . . . 0.0 111.02 -173.031 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.3 t -65.08 -66.71 0.51 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 0.0 110.009 172.871 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.402 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 62.5 t0 -94.45 82.58 4.04 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 1.129 . . . . 0.0 109.243 -174.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.433 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.25 -19.98 52.61 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.548 1.155 . . . . 0.0 109.288 174.868 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 94.7 m -72.23 -45.05 61.84 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.488 1.118 . . . . 0.0 110.437 -171.705 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . 0.402 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 38.9 mm -125.44 124.96 25.12 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.463 1.102 . . . . 0.0 109.278 -174.219 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 73.3 Cg_endo -72.53 157.32 52.93 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.463 1.77 . . . . 0.0 110.934 177.94 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 34.4 m -116.89 -22.76 4.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.351 -165.819 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 46.7 mtpt -142.12 138.59 31.75 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.507 1.129 . . . . 0.0 109.279 -179.486 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.4 mpp_? -139.9 150.02 44.07 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.452 1.095 . . . . 0.0 110.345 175.433 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -177.02 -165.98 33.25 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.548 1.155 . . . . 0.0 111.128 -176.172 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . 0.638 ' HA ' ' HG ' ' A' ' 3' ' ' CYS . 72.3 m -108.77 150.96 26.86 Favored 'General case' 0 C--N 1.324 -0.527 0 N-CA-C 108.401 -0.963 . . . . 0.0 108.401 -175.127 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.464 HD13 ' HD3' ' A' ' 43' ' ' PRO . 14.4 tt -160.03 161.73 1.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.427 1.079 . . . . 0.0 109.284 169.631 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 26.4 p-10 -88.83 -46.61 8.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.131 . . . . 0.0 109.346 179.795 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 66.3 t -114.24 127.75 71.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.498 1.124 . . . . 0.0 109.271 -178.663 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.2 t -69.65 122.82 87.04 Favored Pre-proline 0 C--N 1.323 -0.55 0 O-C-N 124.417 1.073 . . . . 0.0 108.24 -175.162 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . 0.464 ' HD3' HD13 ' A' ' 39' ' ' ILE . 51.0 Cg_endo -69.97 139.28 39.12 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.57 1.826 . . . . 0.0 110.974 -179.413 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.86 157.95 36.43 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.535 1.147 . . . . 0.0 109.284 -178.671 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 94.9 m-20 -73.98 143.53 45.57 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.473 1.108 . . . . 0.0 109.412 -173.899 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 87.8 p -110.79 176.78 4.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.573 1.17 . . . . 0.0 109.935 178.251 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.03 -26.87 57.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 109.188 -176.532 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.8 mt -95.77 -48.6 5.7 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.498 1.124 . . . . 0.0 109.31 -172.303 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 29.2 m -124.52 146.87 29.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.562 1.164 . . . . 0.0 109.312 -175.491 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.7 tttt -105.83 145.23 31.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 109.288 178.976 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.2 m-85 -116.74 127.17 54.12 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.455 1.097 . . . . 0.0 111.008 -178.418 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . 0.425 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 60.6 t -124.9 130.22 73.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 109.331 173.232 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . 0.471 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 15.1 m -118.83 161.46 20.11 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.419 1.074 . . . . 0.0 108.309 179.143 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.6 p -157.59 149.8 22.5 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.485 1.115 . . . . 0.0 108.32 174.155 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.8 p-10 -105.05 33.18 3.76 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.452 1.095 . . . . 0.0 109.309 -157.372 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 56' ' ' THR . . . . . 0.407 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 75.2 p -134.99 172.08 13.52 Favored 'General case' 0 C--N 1.327 -0.381 0 O-C-N 124.479 1.112 . . . . 0.0 110.305 173.7 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 41.4 m-20 -75.85 137.25 40.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.148 . . . . 0.0 109.341 -172.693 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 77.6 mtm180 50.7 33.22 7.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.375 1.047 . . . . 0.0 110.264 171.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . 0.504 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 30.6 p -84.52 -25.58 28.7 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.464 1.102 . . . . 0.0 108.327 -175.967 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 49.6 p30 . . . . . 0 C--N 1.324 -0.521 0 O-C-N 124.535 1.147 . . . . 0.0 109.271 179.819 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 95.2 mttt . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.614 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 83.0 m -125.03 157.66 35.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.546 1.154 . . . . 0.0 108.432 175.385 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . 0.497 ' HB2' ' OXT' ' A' ' 60' ' ' ASN . 91.6 m-20 -81.86 156.34 24.89 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 109.325 -177.701 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 26.9 mmmt -140.52 -83.08 0.23 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.452 1.095 . . . . 0.0 109.371 -177.879 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 54.5 tp -88.2 133.87 33.92 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.533 1.146 . . . . 0.0 109.293 -179.501 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . 0.467 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.5 m -63.52 153.28 83.42 Favored Pre-proline 0 C--N 1.324 -0.525 0 O-C-N 124.598 1.186 . . . . 0.0 109.294 177.214 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . 0.467 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 89.3 Cg_endo -84.1 -41.54 0.63 Allowed 'Cis proline' 0 C--N 1.36 1.144 0 C-N-CA 121.115 -2.452 . . . . 0.0 111.014 1.902 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . 0.428 ' O ' ' C ' ' A' ' 10' ' ' ALA . 51.4 mm -115.19 -22.33 4.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.567 1.167 . . . . 0.0 109.298 -167.115 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . 0.428 ' C ' ' O ' ' A' ' 9' ' ' ILE . . . -41.67 134.62 2.42 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.354 1.034 . . . . 0.0 109.401 -171.092 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 47.5 p90 -138.83 162.08 35.67 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.444 1.09 . . . . 0.0 111.048 -172.988 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 94.5 mttt -125.41 157.85 35.83 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 0.0 109.296 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 93.6 m -81.66 129.03 34.56 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 110.425 179.788 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . 0.614 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 85.3 m -69.21 148.02 97.45 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.538 1.149 . . . . 0.0 108.349 -176.788 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . 0.437 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 85.3 Cg_endo -76.01 155.66 38.4 Favored 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.505 1.792 . . . . 0.0 111.037 176.562 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -56.28 135.5 53.58 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.551 1.157 . . . . 0.0 110.336 -177.428 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.23 -15.51 62.23 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.515 1.135 . . . . 0.0 110.941 175.75 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.437 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 71.7 mmtt -99.74 148.97 23.82 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.41 0.712 . . . . 0.0 109.377 178.308 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.0 t-20 -135.6 -51.24 0.74 Allowed 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.568 1.167 . . . . 0.0 109.387 -168.496 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 40.8 mt -85.1 154.42 22.06 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.475 1.109 . . . . 0.0 109.303 -167.09 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 0.466 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 90.0 m -112.61 125.35 54.18 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.406 1.066 . . . . 0.0 108.299 177.623 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.531 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 31.0 p90 -121.28 159.66 25.53 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.466 1.104 . . . . 0.0 110.971 -175.662 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.419 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 15.3 ptpt -133.05 149.94 52.15 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.42 1.075 . . . . 0.0 109.256 174.474 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 77.9 mtm -115.72 136.44 53.05 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.503 1.127 . . . . 0.0 111.097 -176.609 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.418 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 76.6 m-85 -112.98 170.76 7.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.625 1.203 . . . . 0.0 110.989 175.309 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 64.8 mtt -117.82 146.04 44.13 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.603 1.189 . . . . 0.0 111.014 170.594 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 93.9 mmm -52.68 -22.34 5.03 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.453 1.096 . . . . 0.0 111.028 175.638 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.1 t -65.03 -77.59 0.06 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.517 1.136 . . . . 0.0 110.042 166.946 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 67.8 t0 -100.8 95.17 6.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 109.211 -174.774 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.445 ' HA ' HD11 ' A' ' 30' ' ' LEU . 2.5 mm? -79.81 -28.05 40.24 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.52 1.138 . . . . 0.0 109.343 175.953 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 97.7 m -66.89 -41.78 86.62 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.59 1.181 . . . . 0.0 110.332 -169.959 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.0 mm -124.81 127.7 25.08 Favored Pre-proline 0 C--N 1.323 -0.551 0 O-C-N 124.552 1.157 . . . . 0.0 109.211 -174.493 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . 0.419 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 60.2 Cg_endo -70.78 159.27 53.19 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.418 1.746 . . . . 0.0 110.976 179.217 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 28.3 m -113.34 -32.99 2.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.458 1.099 . . . . 0.0 109.302 -166.67 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 36.1 mtpt -150.05 146.06 26.75 Favored 'General case' 0 C--N 1.327 -0.397 0 O-C-N 124.462 1.101 . . . . 0.0 109.202 179.659 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . 0.43 ' N ' ' HD3' ' A' ' 36' ' ' ARG . 0.2 OUTLIER -132.2 170.89 14.38 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.453 1.096 . . . . 0.0 110.251 175.67 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 179.51 -169.41 40.45 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.465 1.103 . . . . 0.0 111.075 -179.376 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . 0.612 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 81.2 m -106.19 151.25 25.01 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 108.263 -1.014 . . . . 0.0 108.263 -177.579 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.459 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.8 tt -159.84 161.42 1.51 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.537 1.148 . . . . 0.0 109.195 168.432 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 24.6 p-10 -88.82 -46.83 8.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.407 1.067 . . . . 0.0 109.34 179.315 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 67.1 t -112.95 128.32 69.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 -177.687 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.9 t -70.07 121.67 83.72 Favored Pre-proline 0 C--N 1.326 -0.452 0 O-C-N 124.526 1.141 . . . . 0.0 108.258 -172.606 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . 0.459 ' HD3' HD13 ' A' ' 39' ' ' ILE . 50.4 Cg_endo -70.16 138.55 36.8 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.486 1.782 . . . . 0.0 110.999 -179.466 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.21 159.03 34.74 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 1.131 . . . . 0.0 109.255 178.848 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.7 m-20 -71.96 142.39 49.41 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.103 . . . . 0.0 109.257 -174.287 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 95.4 p -108.21 174.71 5.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 109.991 177.045 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.0 mt -74.76 -26.85 60.06 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.633 1.208 . . . . 0.0 109.261 -177.636 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.6 mt -93.19 -51.22 5.12 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.425 1.078 . . . . 0.0 109.262 -172.639 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 29.2 m -125.43 147.33 30.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.431 1.082 . . . . 0.0 109.362 -174.604 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . 0.418 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.9 tttt -102.76 145.84 29.14 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.433 1.083 . . . . 0.0 109.357 179.522 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 97.4 m-85 -117.0 124.71 50.01 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.622 1.201 . . . . 0.0 110.96 -178.004 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 57.6 t -125.3 130.33 72.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.434 1.084 . . . . 0.0 109.32 172.051 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . 0.531 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 8.1 m -118.95 161.41 20.24 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.449 1.093 . . . . 0.0 108.289 -178.206 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.9 p -156.78 150.01 24.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 108.293 174.148 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.8 p-10 -105.39 34.58 3.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.622 1.202 . . . . 0.0 109.29 -157.699 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 56' ' ' THR . . . . . 0.411 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 64.5 p -136.52 172.44 13.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 110.463 173.954 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 42.4 m-20 -75.88 136.05 40.14 Favored 'General case' 0 C--N 1.327 -0.4 0 O-C-N 124.417 1.073 . . . . 0.0 109.333 -172.691 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 72.4 mtm180 51.72 32.53 9.55 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.125 . . . . 0.0 110.338 171.622 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . 0.466 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 30.7 p -84.34 -25.04 29.49 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.523 1.139 . . . . 0.0 108.306 -175.002 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . 0.778 ' OD1' ' OXT' ' A' ' 60' ' ' ASN . 52.4 p30 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 109.27 179.759 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 28.2 mmtp . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.682 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 65.1 m -119.34 147.12 44.68 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.528 1.142 . . . . 0.0 108.233 177.058 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . 0.615 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 99.6 m-20 -78.86 151.32 31.89 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.508 1.13 . . . . 0.0 109.404 -175.496 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 67.9 mmtt -136.7 -84.25 0.35 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.475 1.109 . . . . 0.0 109.4 -179.24 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 50.7 tp -87.24 137.75 32.07 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.481 1.113 . . . . 0.0 109.254 179.246 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . 0.462 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.0 m -65.08 153.23 89.59 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.526 1.141 . . . . 0.0 109.363 176.381 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . 0.462 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 96.0 Cg_endo -84.23 -42.75 0.5 Allowed 'Cis proline' 0 C--N 1.359 1.106 0 C-N-CA 120.988 -2.505 . . . . 0.0 111.124 1.479 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . 0.437 HD11 ' HA ' ' A' ' 9' ' ' ILE . 50.7 mm -116.29 -16.94 8.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.527 1.142 . . . . 0.0 109.331 -165.814 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . 0.417 ' C ' ' O ' ' A' ' 9' ' ' ILE . . . -42.45 132.5 3.53 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.492 1.12 . . . . 0.0 109.379 -172.125 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 50.9 p90 -137.16 161.0 37.34 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.531 1.144 . . . . 0.0 110.915 -173.604 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 96.3 mttt -124.53 155.05 39.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.436 1.085 . . . . 0.0 109.301 177.11 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 92.9 m -85.98 126.28 34.01 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.482 1.114 . . . . 0.0 110.424 -172.949 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . 0.682 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 98.9 m -69.35 142.91 92.85 Favored Pre-proline 0 C--N 1.324 -0.528 0 O-C-N 124.491 1.12 . . . . 0.0 108.309 -178.06 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 92.2 Cg_endo -76.28 155.09 37.03 Favored 'Trans proline' 0 C--N 1.358 1.065 0 O-C-N 124.593 1.839 . . . . 0.0 110.91 178.282 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -56.25 136.23 53.18 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.392 1.058 . . . . 0.0 110.258 176.18 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 101.98 -27.5 20.14 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.455 1.097 . . . . 0.0 110.985 -176.895 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 84.9 mttt -99.5 154.67 18.06 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.561 0.801 . . . . 0.0 109.386 174.164 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 42.6 t30 -149.13 -35.62 0.18 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.418 1.074 . . . . 0.0 109.37 -167.699 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 47.6 mt -92.69 152.83 19.31 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.43 1.081 . . . . 0.0 109.287 -172.914 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 96.8 m -114.19 128.45 56.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.141 . . . . 0.0 108.322 173.136 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.499 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 33.2 p90 -119.45 159.51 24.12 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.604 1.19 . . . . 0.0 110.969 -177.102 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.407 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 14.8 ptpt -131.7 148.8 52.61 Favored 'General case' 0 C--N 1.323 -0.557 0 O-C-N 124.613 1.196 . . . . 0.0 109.323 170.212 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 77.7 mtm -113.31 135.57 53.7 Favored 'General case' 0 C--N 1.327 -0.376 0 O-C-N 124.398 1.061 . . . . 0.0 111.012 -177.944 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.411 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 85.4 m-85 -111.22 169.69 8.62 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.375 1.047 . . . . 0.0 111.028 173.076 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.42 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.0 mtt -117.19 142.14 47.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.346 1.028 . . . . 0.0 111.058 165.361 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 93.2 mmm -47.22 -30.21 2.85 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.658 1.224 . . . . 0.0 110.88 -173.121 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.5 t -61.92 -75.88 0.07 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.43 1.081 . . . . 0.0 109.913 171.149 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.489 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 62.3 t0 -89.46 84.5 6.41 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.494 1.121 . . . . 0.0 109.263 -174.744 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.496 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.18 -20.0 52.82 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.448 1.092 . . . . 0.0 109.291 175.156 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.8 m -72.01 -44.49 63.35 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.412 1.07 . . . . 0.0 110.397 -172.835 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . 0.489 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 38.8 mm -125.48 126.51 25.03 Favored Pre-proline 0 C--N 1.326 -0.436 0 O-C-N 124.533 1.146 . . . . 0.0 109.143 -174.578 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . 0.407 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 70.8 Cg_endo -71.81 160.44 47.9 Favored 'Trans proline' 0 C--N 1.362 1.254 0 O-C-N 124.465 1.771 . . . . 0.0 110.976 178.545 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 20.9 m -110.77 -33.03 2.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.35 1.031 . . . . 0.0 109.276 -166.301 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 30.9 mtpt -150.01 149.44 30.36 Favored 'General case' 0 C--N 1.322 -0.595 0 O-C-N 124.558 1.161 . . . . 0.0 109.42 179.674 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . 0.436 ' N ' ' HD3' ' A' ' 36' ' ' ARG . 0.1 OUTLIER -134.92 170.92 15.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 0.0 110.332 174.766 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 176.39 -168.13 40.06 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.49 1.119 . . . . 0.0 111.078 178.836 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . 0.672 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 79.1 m -102.87 153.25 20.38 Favored 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 108.337 -0.986 . . . . 0.0 108.337 -177.786 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.498 HD13 ' HD3' ' A' ' 43' ' ' PRO . 12.5 tt -158.4 162.56 1.4 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.419 0 O-C-N 124.559 1.162 . . . . 0.0 109.245 168.542 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.3 p-10 -89.81 -48.47 7.23 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.52 1.138 . . . . 0.0 109.337 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.9 t -114.75 129.51 70.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.539 0 O-C-N 124.566 1.166 . . . . 0.0 109.389 -178.715 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . 0.401 ' HA ' ' HG ' ' A' ' 53' ' ' CYS . 47.0 t -69.62 122.62 86.36 Favored Pre-proline 0 C--N 1.324 -0.543 0 O-C-N 124.598 1.186 . . . . 0.0 108.316 -173.476 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . 0.498 ' HD3' HD13 ' A' ' 39' ' ' ILE . 59.5 Cg_endo -73.99 139.87 27.72 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.534 1.807 . . . . 0.0 110.999 -178.246 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.79 159.31 33.81 Favored 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.517 1.136 . . . . 0.0 109.283 -179.818 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 93.6 m-20 -73.49 143.25 46.67 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.598 1.186 . . . . 0.0 109.319 -174.846 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 91.2 p -109.25 176.61 5.02 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.484 1.115 . . . . 0.0 109.931 178.483 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.09 -26.09 56.12 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.473 1.108 . . . . 0.0 109.316 -176.127 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.2 mt -96.65 -48.73 5.39 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.452 1.095 . . . . 0.0 109.288 -172.509 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 29.9 m -124.81 147.21 29.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.452 1.095 . . . . 0.0 109.333 -174.892 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . 0.411 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.6 tttt -105.57 145.04 31.49 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.485 1.116 . . . . 0.0 109.373 179.359 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 97.6 m-85 -116.33 126.46 53.54 Favored 'General case' 0 C--N 1.323 -0.556 0 O-C-N 124.618 1.199 . . . . 0.0 111.0 -177.732 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . 0.401 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 56.7 t -125.45 128.5 72.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.603 1.19 . . . . 0.0 109.259 172.437 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . 0.499 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 6.3 m -118.33 160.82 20.99 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.427 1.079 . . . . 0.0 108.202 -178.374 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.1 p -159.12 148.86 18.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.429 1.081 . . . . 0.0 108.33 174.486 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.1 p-10 -104.72 32.78 3.91 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.436 1.085 . . . . 0.0 109.412 -160.371 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 68.6 p -134.99 170.78 15.37 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.528 1.142 . . . . 0.0 110.377 177.696 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 51.7 m-20 -77.15 135.67 38.56 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.483 1.115 . . . . 0.0 109.29 -170.746 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 48.0 mtm180 53.31 29.98 9.44 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.45 1.094 . . . . 0.0 110.297 171.866 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 27.7 p -82.37 -22.25 35.54 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.436 1.085 . . . . 0.0 108.253 -175.089 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . 0.615 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 54.7 p30 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.41 1.069 . . . . 0.0 109.337 174.398 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 27.5 mmtp . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.367 -0.605 . . . . 0.0 109.367 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.686 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 61.8 m -118.37 151.07 38.45 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.597 1.186 . . . . 0.0 108.245 175.96 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . 0.439 ' HB2' ' OXT' ' A' ' 60' ' ' ASN . 93.2 m-20 -79.86 149.14 31.06 Favored 'General case' 0 C--N 1.327 -0.407 0 O-C-N 124.419 1.074 . . . . 0.0 109.288 -175.559 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 65.1 mmtt -137.03 -84.89 0.33 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.55 1.156 . . . . 0.0 109.293 179.666 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 53.0 tp -86.65 137.94 32.07 Favored 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.495 1.122 . . . . 0.0 109.288 179.819 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . 0.444 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 34.8 m -66.24 153.11 93.08 Favored Pre-proline 0 C--N 1.326 -0.434 0 O-C-N 124.478 1.111 . . . . 0.0 109.356 177.168 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . 0.444 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 97.8 Cg_endo -84.19 -42.45 0.53 Allowed 'Cis proline' 0 C--N 1.361 1.199 0 C-N-CA 121.038 -2.484 . . . . 0.0 110.936 1.35 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . 0.445 ' HA ' HD12 ' A' ' 9' ' ' ILE . 51.0 mm -116.23 -16.59 8.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.576 1.172 . . . . 0.0 109.349 -166.009 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . 0.415 ' C ' ' O ' ' A' ' 9' ' ' ILE . . . -42.45 134.47 3.01 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.576 1.173 . . . . 0.0 109.314 -172.059 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 47.4 p90 -137.8 160.22 39.86 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.413 1.071 . . . . 0.0 111.057 -172.058 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 95.1 mttt -123.53 154.99 38.42 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.483 1.114 . . . . 0.0 109.313 176.491 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 92.8 m -87.02 126.02 34.48 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.434 1.084 . . . . 0.0 110.392 -171.954 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . 0.663 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 97.5 m -69.5 143.29 92.89 Favored Pre-proline 0 C--N 1.326 -0.441 0 O-C-N 124.528 1.143 . . . . 0.0 108.363 -178.839 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 94.6 Cg_endo -76.38 155.17 36.57 Favored 'Trans proline' 0 C--N 1.361 1.225 0 O-C-N 124.548 1.815 . . . . 0.0 111.011 178.913 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -56.17 136.59 52.69 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.51 1.131 . . . . 0.0 110.297 175.921 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 101.29 -26.83 23.18 Favored Glycine 0 CA--C 1.531 1.064 0 O-C-N 124.293 0.996 . . . . 0.0 111.002 -176.853 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 86.0 mttt -99.67 154.99 17.85 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.632 0.842 . . . . 0.0 109.299 173.529 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 42.8 t30 -149.22 -35.58 0.18 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.374 1.046 . . . . 0.0 109.327 -168.401 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 44.8 mt -92.81 154.18 18.42 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 109.246 -173.618 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 0.414 ' HB3' ' ND2' ' A' ' 60' ' ' ASN . 99.6 m -114.85 131.1 56.95 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.391 1.057 . . . . 0.0 108.273 172.617 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.506 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 32.5 p90 -120.75 159.35 25.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.472 1.108 . . . . 0.0 110.965 -177.12 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.416 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 15.1 ptpt -131.9 149.44 52.44 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.436 1.085 . . . . 0.0 109.286 170.288 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 77.6 mtm -113.74 135.14 54.27 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.536 1.148 . . . . 0.0 110.96 -178.197 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.413 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 84.5 m-85 -110.76 169.24 8.89 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.595 1.184 . . . . 0.0 111.113 172.577 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.42 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.0 mtt -116.5 142.16 47.23 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.613 1.195 . . . . 0.0 110.909 165.075 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.8 mmm -47.19 -30.11 2.74 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.537 1.148 . . . . 0.0 110.929 -173.139 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.4 t -61.86 -75.91 0.06 Allowed 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.44 1.087 . . . . 0.0 110.033 171.105 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.472 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 61.9 t0 -89.24 84.23 6.5 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 109.326 -174.849 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.496 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.12 -20.05 52.89 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.535 1.147 . . . . 0.0 109.298 175.014 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.3 m -71.69 -44.7 63.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.623 1.202 . . . . 0.0 110.477 -172.84 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . 0.472 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 39.1 mm -125.46 126.45 25.04 Favored Pre-proline 0 C--N 1.326 -0.436 0 O-C-N 124.479 1.112 . . . . 0.0 109.409 -174.806 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . 0.416 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 71.9 Cg_endo -71.35 160.06 49.84 Favored 'Trans proline' 0 C--N 1.36 1.132 0 O-C-N 124.481 1.78 . . . . 0.0 111.026 178.526 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 20.1 m -110.53 -32.62 2.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.443 1.089 . . . . 0.0 109.321 -166.615 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 31.3 mtpt -149.85 149.83 31.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.448 1.093 . . . . 0.0 109.239 179.515 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . 0.452 ' N ' ' HD3' ' A' ' 36' ' ' ARG . 0.4 OUTLIER -135.23 169.96 16.65 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.48 1.113 . . . . 0.0 110.293 174.408 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 177.97 -169.01 40.71 Favored Glycine 0 CA--C 1.529 0.917 0 O-C-N 124.516 1.135 . . . . 0.0 111.046 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . 0.686 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 75.2 m -103.06 153.16 20.55 Favored 'General case' 0 C--N 1.324 -0.517 0 N-CA-C 108.278 -1.008 . . . . 0.0 108.278 -178.283 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.497 HD13 ' HD3' ' A' ' 43' ' ' PRO . 12.5 tt -158.54 162.56 1.38 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.432 1.082 . . . . 0.0 109.319 168.818 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.5 p-10 -89.94 -48.61 7.11 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.491 1.119 . . . . 0.0 109.313 179.901 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.2 t -114.74 129.58 70.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.458 1.099 . . . . 0.0 109.369 -178.762 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 47.5 t -69.68 123.02 87.7 Favored Pre-proline 0 C--N 1.324 -0.529 0 O-C-N 124.557 1.161 . . . . 0.0 108.29 -173.369 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . 0.497 ' HD3' HD13 ' A' ' 39' ' ' ILE . 59.3 Cg_endo -73.84 139.71 27.94 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.434 1.755 . . . . 0.0 111.049 -178.207 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.78 159.12 34.17 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.492 1.12 . . . . 0.0 109.313 -179.85 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 93.5 m-20 -73.61 143.14 46.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.125 . . . . 0.0 109.302 -174.573 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 91.1 p -109.13 176.51 5.07 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.498 1.124 . . . . 0.0 110.027 178.423 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.29 -25.67 55.09 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.616 1.197 . . . . 0.0 109.365 -176.099 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.3 mt -96.81 -48.66 5.37 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.489 1.118 . . . . 0.0 109.316 -172.608 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 29.7 m -124.78 147.16 29.43 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.52 1.138 . . . . 0.0 109.305 -175.067 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . 0.413 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.6 tttt -105.36 145.02 31.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.459 1.099 . . . . 0.0 109.275 179.26 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 97.7 m-85 -116.34 126.32 53.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.614 1.196 . . . . 0.0 110.979 -177.828 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 59.4 t -125.72 128.95 72.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.614 1.196 . . . . 0.0 109.314 172.602 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . 0.506 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 6.7 m -118.82 161.82 19.5 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 0.0 108.264 -178.213 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.4 p -159.17 148.71 18.73 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.613 1.195 . . . . 0.0 108.315 174.594 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.0 p-10 -104.24 32.37 4.05 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.488 1.118 . . . . 0.0 109.336 -161.05 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 68.8 p -134.88 171.41 14.43 Favored 'General case' 0 C--N 1.322 -0.593 0 O-C-N 124.375 1.047 . . . . 0.0 110.427 177.654 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 54.1 m-20 -78.15 137.34 38.13 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.583 1.177 . . . . 0.0 109.281 -170.151 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 16.8 mtt180 52.05 29.31 6.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.566 1.166 . . . . 0.0 110.376 172.552 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 28.9 p -82.62 -26.44 32.23 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.466 1.104 . . . . 0.0 108.305 -173.542 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . 0.802 ' OXT' ' OD1' ' A' ' 60' ' ' ASN . 51.2 p30 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.544 1.152 . . . . 0.0 109.228 177.689 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 46.8 mmtm . . . . . 0 N--CA 1.452 -0.359 0 N-CA-C 109.4 -0.593 . . . . 0.0 109.4 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.675 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 84.3 m -125.57 160.76 28.76 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.551 1.157 . . . . 0.0 108.202 171.381 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . 0.617 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 99.6 m-20 -82.03 157.81 24.04 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.447 1.092 . . . . 0.0 109.257 179.894 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 39.3 ttpt -138.91 -84.92 0.26 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.478 1.111 . . . . 0.0 109.308 -179.781 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 50.6 tp -96.91 137.79 35.44 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.437 1.085 . . . . 0.0 109.254 -176.577 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . 0.456 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.0 m -63.4 152.63 84.78 Favored Pre-proline 0 C--N 1.322 -0.602 0 O-C-N 124.581 1.175 . . . . 0.0 109.308 175.81 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . 0.456 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 94.1 Cg_endo -84.13 -42.16 0.56 Allowed 'Cis proline' 0 C--N 1.359 1.122 0 C-N-CA 120.945 -2.523 . . . . 0.0 111.0 1.861 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . 0.411 HD12 ' HA ' ' A' ' 9' ' ' ILE . 50.8 mm -116.64 -17.54 7.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.268 -165.28 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -44.4 133.56 5.54 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.51 1.131 . . . . 0.0 109.353 -173.621 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 52.6 p90 -133.61 165.46 24.86 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 110.9 -173.521 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 11.1 ptmt -124.32 150.03 45.91 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.659 1.224 . . . . 0.0 109.282 -178.313 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 93.4 m -84.36 124.65 31.52 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.489 1.118 . . . . 0.0 110.49 177.521 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . 0.566 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 91.3 m -69.4 145.95 96.04 Favored Pre-proline 0 C--N 1.323 -0.558 0 O-C-N 124.605 1.191 . . . . 0.0 108.283 -174.664 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . 0.426 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 87.9 Cg_endo -74.0 155.01 47.98 Favored 'Trans proline' 0 C--N 1.361 1.21 0 O-C-N 124.497 1.788 . . . . 0.0 110.986 175.806 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.65 134.26 56.03 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.322 1.014 . . . . 0.0 110.283 177.714 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 98.06 -20.91 48.67 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.463 1.102 . . . . 0.0 110.968 177.906 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.693 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -93.64 150.64 20.25 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.47 0.747 . . . . 0.0 109.337 178.097 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 19.0 t-20 -136.84 -47.62 0.6 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.582 1.176 . . . . 0.0 109.31 -170.845 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 44.0 mt -85.87 153.81 21.97 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.572 1.17 . . . . 0.0 109.371 -166.199 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 0.517 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 87.8 m -112.3 127.82 56.1 Favored 'General case' 0 C--N 1.323 -0.574 0 O-C-N 124.437 1.086 . . . . 0.0 108.318 176.194 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.501 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 31.7 p90 -120.94 159.15 26.16 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.479 1.112 . . . . 0.0 111.04 -176.189 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 13.9 ptpt -132.93 149.99 52.2 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.433 1.083 . . . . 0.0 109.245 170.216 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 85.3 mtp -111.83 138.41 48.47 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.548 1.155 . . . . 0.0 111.056 -177.59 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 94.0 m-85 -114.33 166.24 11.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.535 1.147 . . . . 0.0 110.956 174.497 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.402 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.1 mtt -117.15 140.85 49.01 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.387 1.054 . . . . 0.0 111.036 164.377 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 93.2 mmm -47.1 -32.4 4.14 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.567 1.167 . . . . 0.0 110.977 -172.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.4 t -64.87 -63.6 1.07 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.489 1.118 . . . . 0.0 110.001 174.01 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.403 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 62.9 t0 -97.23 82.84 3.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.431 1.082 . . . . 0.0 109.268 -174.966 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.438 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.84 -19.88 50.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.29 175.32 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.8 m -72.3 -45.05 61.71 Favored 'General case' 0 C--N 1.327 -0.398 0 O-C-N 124.539 1.15 . . . . 0.0 110.433 -172.003 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . 0.403 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 39.5 mm -125.05 125.16 25.35 Favored Pre-proline 0 C--N 1.326 -0.455 0 O-C-N 124.494 1.122 . . . . 0.0 109.299 -174.273 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 74.3 Cg_endo -72.55 158.52 50.8 Favored 'Trans proline' 0 C--N 1.358 1.072 0 O-C-N 124.478 1.778 . . . . 0.0 110.883 178.546 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 33.9 m -116.07 -22.75 4.38 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.391 0 O-C-N 124.358 1.037 . . . . 0.0 109.314 -165.528 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 42.7 mtpt -143.35 141.13 30.83 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 109.263 -179.656 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.1 mpp_? -140.02 150.06 43.95 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.464 1.102 . . . . 0.0 110.333 174.032 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -178.54 -166.9 35.48 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.565 1.166 . . . . 0.0 110.926 -176.666 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . 0.675 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 66.5 m -107.63 153.04 23.49 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 108.366 -0.976 . . . . 0.0 108.366 -175.031 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.473 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.9 tt -160.14 162.24 1.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.567 1.167 . . . . 0.0 109.244 168.461 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.4 p-10 -89.01 -47.6 8.01 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.513 1.133 . . . . 0.0 109.252 179.636 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.9 t -113.95 127.76 71.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.52 1.138 . . . . 0.0 109.282 -178.461 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . 0.414 ' HA ' ' HG ' ' A' ' 53' ' ' CYS . 48.0 t -69.75 123.21 88.14 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 108.405 -173.171 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . 0.473 ' HD3' HD13 ' A' ' 39' ' ' ILE . 52.2 Cg_endo -70.01 138.57 37.34 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.468 1.772 . . . . 0.0 111.049 -179.327 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.02 157.74 36.95 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.485 1.116 . . . . 0.0 109.252 -178.684 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 94.2 m-20 -74.4 143.59 44.71 Favored 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.474 1.109 . . . . 0.0 109.267 -174.41 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 88.4 p -110.78 176.83 4.88 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.509 1.131 . . . . 0.0 110.064 177.687 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.1 -27.22 57.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.443 1.09 . . . . 0.0 109.308 -176.629 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.3 mt -95.5 -48.62 5.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.61 1.194 . . . . 0.0 109.214 -172.261 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 28.7 m -124.16 146.54 29.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.441 1.088 . . . . 0.0 109.299 -175.657 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.7 tttt -106.07 145.58 31.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.453 1.096 . . . . 0.0 109.337 179.156 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 97.9 m-85 -117.04 124.4 49.2 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.499 1.124 . . . . 0.0 110.993 -178.801 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . 0.402 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 60.0 t -123.68 127.47 73.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.492 1.12 . . . . 0.0 109.25 174.815 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . 0.501 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 9.6 m -119.53 161.97 19.7 Favored 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.537 1.148 . . . . 0.0 108.275 -178.586 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.4 p -159.84 150.0 18.62 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.541 1.151 . . . . 0.0 108.323 175.472 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.0 p-10 -104.92 34.12 3.32 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.458 1.099 . . . . 0.0 109.35 -156.035 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 56' ' ' THR . . . . . 0.408 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 72.9 p -135.4 172.32 13.17 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.401 1.063 . . . . 0.0 110.408 173.742 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 39.5 m-20 -73.97 136.09 43.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.503 1.127 . . . . 0.0 109.271 -172.71 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 55.3 mtm180 50.1 31.79 5.27 Favored 'General case' 0 C--N 1.322 -0.591 0 O-C-N 124.582 1.176 . . . . 0.0 110.251 171.796 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . 0.517 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 25.2 p -79.99 -21.07 44.06 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.469 1.106 . . . . 0.0 108.295 -175.513 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . 0.617 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 47.3 p30 . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.478 1.111 . . . . 0.0 109.351 173.908 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 46.2 mmtm . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.682 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 58.0 m -121.03 148.53 44.01 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.503 1.127 . . . . 0.0 108.277 172.311 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 72.3 m-20 -87.13 141.25 28.8 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.666 1.229 . . . . 0.0 109.374 178.868 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 82.6 mttt -136.05 -84.1 0.38 Allowed 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.58 1.175 . . . . 0.0 109.303 175.382 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 58.7 tp -61.7 127.05 29.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.533 1.146 . . . . 0.0 109.297 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . 0.505 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.0 m -68.52 155.23 93.21 Favored Pre-proline 0 C--N 1.324 -0.514 0 O-C-N 124.573 1.171 . . . . 0.0 109.369 -179.067 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . 0.505 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 95.5 Cg_endo -84.17 -41.25 0.65 Allowed 'Cis proline' 0 C--N 1.359 1.088 0 C-N-CA 121.028 -2.488 . . . . 0.0 110.95 0.913 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . 0.434 ' O ' ' C ' ' A' ' 10' ' ' ALA . 49.0 mm -114.97 -22.25 4.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.552 1.158 . . . . 0.0 109.356 -167.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . 0.434 ' C ' ' O ' ' A' ' 9' ' ' ILE . . . -40.41 134.91 1.61 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.626 1.204 . . . . 0.0 109.424 -170.897 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 51.5 p90 -132.94 158.49 42.49 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.428 1.08 . . . . 0.0 110.969 -172.655 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 87.9 mttt -121.76 153.55 38.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.624 1.203 . . . . 0.0 109.34 179.726 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 85.0 m -87.21 126.8 35.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 110.353 -171.082 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . 0.638 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 96.3 m -69.46 142.0 91.48 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.543 1.152 . . . . 0.0 108.328 179.299 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 93.3 Cg_endo -75.95 154.72 38.33 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.607 1.846 . . . . 0.0 110.88 -179.92 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -57.4 135.18 56.53 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 110.288 175.669 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 99.61 -21.1 46.77 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.526 1.142 . . . . 0.0 110.967 -177.547 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 83.5 mttt -103.78 152.32 22.02 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.566 0.803 . . . . 0.0 109.272 171.276 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.7 t-20 -135.16 -49.62 0.74 Allowed 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.451 1.095 . . . . 0.0 109.394 -170.381 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 37.2 mt -88.22 157.83 18.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 109.277 -166.932 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 0.401 ' HB3' ' ND2' ' A' ' 60' ' ' ASN . 88.4 m -109.67 136.78 48.47 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.489 1.118 . . . . 0.0 108.347 171.699 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.506 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 30.9 p90 -122.46 155.81 35.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.45 1.094 . . . . 0.0 111.034 177.638 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.421 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 17.3 ptpt -131.88 147.39 52.47 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.443 1.089 . . . . 0.0 109.445 172.601 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 89.8 mtp -112.88 135.74 53.3 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.522 1.139 . . . . 0.0 111.032 -173.002 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.438 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 90.0 m-85 -115.01 168.13 10.19 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.526 1.142 . . . . 0.0 111.025 175.418 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 94.7 mtp -120.87 145.21 47.87 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 0.0 111.031 172.715 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 94.9 mmm -52.72 -22.36 5.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.433 1.083 . . . . 0.0 110.982 176.906 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 46.8 t -69.37 -69.3 0.35 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 0.0 109.986 168.765 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.435 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 67.0 t0 -104.45 91.87 4.08 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 0.0 109.317 -174.737 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 2.3 mm? -79.84 -28.43 40.1 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.643 1.214 . . . . 0.0 109.334 176.077 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 97.4 m -67.54 -42.9 81.96 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.539 1.149 . . . . 0.0 110.362 -169.72 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . 0.435 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 38.5 mm -124.84 126.67 25.28 Favored Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.43 1.081 . . . . 0.0 109.383 -174.059 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . 0.421 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 65.9 Cg_endo -70.85 156.44 60.5 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.475 1.776 . . . . 0.0 111.109 178.535 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 26.3 m -113.02 -29.64 2.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.605 1.191 . . . . 0.0 109.325 -164.762 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 30.8 mtpt -146.95 149.38 33.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.395 1.059 . . . . 0.0 109.347 177.487 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . 0.402 ' HB3' ' ND2' ' A' ' 60' ' ' ASN . 0.0 OUTLIER -135.74 166.94 22.09 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 110.284 174.438 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -179.79 -168.86 39.24 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.471 1.107 . . . . 0.0 111.085 -179.108 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . 0.682 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 73.4 m -109.8 153.65 24.08 Favored 'General case' 0 C--N 1.323 -0.549 0 N-CA-C 108.234 -1.025 . . . . 0.0 108.234 -177.12 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.486 HD13 ' HD3' ' A' ' 43' ' ' PRO . 12.8 tt -159.6 162.6 1.27 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.478 1.111 . . . . 0.0 109.34 170.939 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 26.4 p-10 -88.98 -47.64 7.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.157 . . . . 0.0 109.329 179.017 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.8 t -114.5 129.43 70.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.43 1.081 . . . . 0.0 109.323 -179.828 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 44.8 t -69.38 124.25 90.08 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.563 1.164 . . . . 0.0 108.319 -173.466 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . 0.486 ' HD3' HD13 ' A' ' 39' ' ' ILE . 57.3 Cg_endo -72.68 139.92 31.67 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.483 1.781 . . . . 0.0 111.015 -177.736 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.93 158.15 36.11 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.662 1.226 . . . . 0.0 109.274 -179.85 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 93.0 m-20 -74.32 143.34 44.99 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.54 1.15 . . . . 0.0 109.353 -174.171 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 94.7 p -108.53 175.46 5.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.439 1.087 . . . . 0.0 110.029 176.802 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.0 mt -75.34 -27.63 59.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 109.266 -178.011 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.8 mt -91.64 -50.73 5.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 -173.17 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.2 m -124.65 146.43 30.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.538 0 O-C-N 124.578 1.173 . . . . 0.0 109.384 -175.376 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . 0.438 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.6 tttt -104.49 144.95 30.98 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.494 1.121 . . . . 0.0 109.294 178.813 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 97.8 m-85 -116.09 126.05 53.22 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.602 1.189 . . . . 0.0 110.996 -178.562 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 60.8 t -125.95 127.61 71.26 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.556 0 O-C-N 124.444 1.09 . . . . 0.0 109.367 173.078 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . 0.506 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 10.6 m -116.71 162.36 17.79 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.453 1.095 . . . . 0.0 108.229 -178.182 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.1 p -156.62 147.25 21.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.454 1.096 . . . . 0.0 108.411 175.769 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.6 p-10 -104.98 30.89 5.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.451 1.094 . . . . 0.0 109.281 -162.026 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 76.9 p -133.14 169.91 16.18 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.64 1.213 . . . . 0.0 110.323 177.145 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 48.2 m-20 -78.34 135.71 37.55 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.511 1.132 . . . . 0.0 109.198 -170.88 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 74.2 mtm180 54.05 32.88 16.44 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.372 1.045 . . . . 0.0 110.373 171.538 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 29.3 p -84.61 -26.7 27.71 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.408 1.068 . . . . 0.0 108.374 -178.202 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . 0.641 ' OXT' ' OD1' ' A' ' 60' ' ' ASN . 49.9 p-10 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.252 171.457 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 44.6 mmtm . . . . . 0 N--CA 1.454 -0.252 0 N-CA-C 109.218 -0.66 . . . . 0.0 109.218 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.675 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 62.4 m -119.03 148.12 43.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.543 1.152 . . . . 0.0 108.305 178.516 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . 0.605 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 97.4 m-20 -78.73 150.68 32.42 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.459 1.099 . . . . 0.0 109.377 -175.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 63.4 mmtt -135.77 -84.87 0.38 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.507 1.13 . . . . 0.0 109.319 -179.898 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 55.2 tp -87.01 133.4 33.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 109.23 179.398 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . 0.472 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.7 m -62.89 153.07 81.39 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 109.384 177.596 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . 0.472 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 86.6 Cg_endo -84.66 -42.1 0.53 Allowed 'Cis proline' 0 C--N 1.361 1.198 0 C-N-CA 120.882 -2.549 . . . . 0.0 111.026 2.504 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . 0.427 ' O ' ' C ' ' A' ' 10' ' ' ALA . 50.7 mm -115.25 -22.48 4.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.507 1.13 . . . . 0.0 109.317 -165.851 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . 0.427 ' C ' ' O ' ' A' ' 9' ' ' ILE . . . -41.25 133.97 2.26 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.526 1.141 . . . . 0.0 109.303 -170.726 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 50.7 p90 -137.96 162.53 33.83 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.659 1.224 . . . . 0.0 110.948 -171.677 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 95.5 mttt -124.39 155.96 37.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.614 1.196 . . . . 0.0 109.264 176.537 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 85.6 m -85.65 128.21 34.71 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.588 1.18 . . . . 0.0 110.429 -174.798 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . 0.675 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 94.1 m -69.91 143.97 92.59 Favored Pre-proline 0 C--N 1.326 -0.42 0 O-C-N 124.449 1.093 . . . . 0.0 108.291 -179.414 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 96.1 Cg_endo -75.91 155.2 38.73 Favored 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.41 1.742 . . . . 0.0 111.039 178.844 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 89.0 tt0 -56.46 136.15 54.07 Favored 'General case' 0 C--N 1.323 -0.557 0 O-C-N 124.46 1.1 . . . . 0.0 110.395 174.369 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 100.03 -23.76 34.75 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.479 1.112 . . . . 0.0 110.934 -178.481 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 82.7 mttt -101.65 153.42 19.78 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.49 0.759 . . . . 0.0 109.317 172.488 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.8 t-20 -135.88 -49.77 0.7 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.599 1.187 . . . . 0.0 109.301 -174.001 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 40.3 mt -87.31 156.37 19.66 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.585 1.178 . . . . 0.0 109.363 -163.801 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 96.5 m -111.51 132.0 54.83 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.579 1.174 . . . . 0.0 108.303 175.024 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.475 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 31.4 p90 -122.85 159.08 28.91 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.561 1.163 . . . . 0.0 110.958 -176.933 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.7 ptpt -133.23 145.55 50.64 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.461 1.101 . . . . 0.0 109.249 169.8 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 75.2 mtm -109.6 137.67 47.09 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.519 1.137 . . . . 0.0 111.029 179.898 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 75.8 m-85 -111.96 169.59 8.74 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.471 1.107 . . . . 0.0 111.016 170.964 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.403 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.2 mtt -114.34 143.04 45.54 Favored 'General case' 0 C--N 1.323 -0.565 0 O-C-N 124.577 1.173 . . . . 0.0 111.072 164.032 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 89.5 mmm -48.67 -31.34 6.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 0.0 111.118 -172.91 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.2 t -64.37 -66.63 0.52 Allowed 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.402 1.064 . . . . 0.0 110.056 173.276 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.445 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 62.5 t0 -94.23 82.68 4.14 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.588 1.18 . . . . 0.0 109.307 -175.752 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.415 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.23 -20.27 52.1 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.337 1.023 . . . . 0.0 109.409 174.73 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 92.5 m -71.29 -44.44 65.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 110.44 -172.236 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . 0.445 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 35.9 mm -125.67 125.22 24.97 Favored Pre-proline 0 C--N 1.326 -0.433 0 O-C-N 124.54 1.15 . . . . 0.0 109.317 -174.468 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 67.1 Cg_endo -71.25 159.4 52.03 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.517 1.799 . . . . 0.0 110.96 178.207 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 23.1 m -113.06 -28.52 2.47 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.521 1.138 . . . . 0.0 109.306 -164.818 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 35.3 mtpt -147.43 146.45 29.58 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.586 1.179 . . . . 0.0 109.273 -179.87 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -139.78 149.64 43.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.424 1.077 . . . . 0.0 110.288 176.062 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -171.67 -171.95 37.23 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.5 1.125 . . . . 0.0 110.994 -172.156 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . 0.675 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 71.7 m -104.73 152.6 22.33 Favored 'General case' 0 C--N 1.326 -0.452 0 N-CA-C 108.239 -1.023 . . . . 0.0 108.239 -177.619 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.474 HD13 ' HD3' ' A' ' 43' ' ' PRO . 11.9 tt -158.12 162.26 1.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.141 . . . . 0.0 109.235 169.578 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 22.6 p-10 -89.27 -49.15 6.89 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.431 1.082 . . . . 0.0 109.274 -179.566 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.6 t -114.3 129.24 70.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.509 1.131 . . . . 0.0 109.404 -177.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 47.0 t -69.83 121.0 81.27 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.559 1.162 . . . . 0.0 108.194 -173.618 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . 0.474 ' HD3' HD13 ' A' ' 39' ' ' ILE . 56.2 Cg_endo -72.05 139.7 33.26 Favored 'Trans proline' 0 C--N 1.361 1.22 0 O-C-N 124.485 1.781 . . . . 0.0 111.083 -179.048 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.72 159.94 33.57 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 0.0 109.363 179.277 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.7 m-20 -72.43 143.27 48.56 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 0.0 109.269 -174.344 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 90.7 p -108.58 176.08 5.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 110.009 176.844 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.46 -24.89 53.88 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 0.0 109.275 -176.418 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.6 mt -97.73 -48.58 5.16 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.539 1.149 . . . . 0.0 109.289 -172.091 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.4 m -125.11 146.31 30.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.556 1.16 . . . . 0.0 109.26 -175.021 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.9 tttt -103.45 145.14 30.44 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.149 . . . . 0.0 109.332 179.82 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 97.1 m-85 -116.62 125.75 52.25 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.442 1.089 . . . . 0.0 110.955 -177.715 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . 0.412 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 61.3 t -124.69 130.61 73.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.409 1.068 . . . . 0.0 109.292 172.176 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . 0.475 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 4.5 m -121.01 163.2 18.66 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.5 1.125 . . . . 0.0 108.282 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.0 p -161.53 150.03 15.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.574 1.171 . . . . 0.0 108.275 173.875 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 47.7 p-10 -105.28 33.52 3.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 109.282 -161.33 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 56' ' ' THR . . . . . 0.41 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 67.0 p -134.38 171.16 14.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.369 1.043 . . . . 0.0 110.406 177.009 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 57.2 m-20 -78.98 135.65 36.98 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.459 1.1 . . . . 0.0 109.181 -171.221 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 73.4 mtm180 53.21 32.35 13.21 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.504 1.128 . . . . 0.0 110.353 173.029 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . 0.41 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 26.4 p -85.72 -22.16 27.93 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.514 1.134 . . . . 0.0 108.209 -174.499 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . 0.605 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 51.7 p30 . . . . . 0 C--N 1.324 -0.527 0 O-C-N 124.527 1.142 . . . . 0.0 109.347 174.342 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 93.0 mttt . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 109.252 -0.647 . . . . 0.0 109.252 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.648 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 67.6 m -122.27 154.87 36.98 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.466 1.104 . . . . 0.0 108.301 -178.684 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . 0.411 ' HB2' ' OXT' ' A' ' 60' ' ' ASN . 77.7 m-20 -89.32 144.27 26.21 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.496 1.122 . . . . 0.0 109.286 -177.388 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 84.6 mttt -137.05 -84.85 0.33 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.442 1.089 . . . . 0.0 109.257 173.612 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 57.1 tp -62.33 133.84 55.65 Favored 'General case' 0 C--N 1.323 -0.568 0 O-C-N 124.677 1.236 . . . . 0.0 109.358 -179.445 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . 0.469 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 34.7 m -72.06 152.93 92.78 Favored Pre-proline 0 C--N 1.324 -0.522 0 O-C-N 124.667 1.23 . . . . 0.0 109.262 -179.668 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . 0.469 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 74.6 Cg_endo -87.79 -41.66 0.44 Allowed 'Cis proline' 0 C--N 1.359 1.103 0 C-N-CA 120.932 -2.528 . . . . 0.0 110.992 3.655 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . 0.415 ' HA ' HD11 ' A' ' 9' ' ' ILE . 50.8 mm -115.29 -15.91 9.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.415 1.072 . . . . 0.0 109.264 -169.696 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . 0.408 ' C ' ' O ' ' A' ' 9' ' ' ILE . . . -42.5 134.29 3.1 Favored 'General case' 0 C--N 1.323 -0.557 0 O-C-N 124.558 1.161 . . . . 0.0 109.216 -171.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 34.7 p90 -136.75 155.47 49.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.542 1.151 . . . . 0.0 111.075 -172.559 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 92.2 mttt -123.03 153.6 39.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.416 1.073 . . . . 0.0 109.339 -178.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 91.4 m -86.01 130.06 34.65 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.505 1.128 . . . . 0.0 110.511 -172.55 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . 0.648 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 93.6 m -69.16 146.13 96.73 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.47 1.106 . . . . 0.0 108.332 -177.638 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 84.9 Cg_endo -74.41 154.71 45.73 Favored 'Trans proline' 0 C--N 1.361 1.22 0 O-C-N 124.443 1.759 . . . . 0.0 111.024 178.156 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -55.92 135.25 52.36 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.492 1.12 . . . . 0.0 110.32 -178.842 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 99.12 -20.79 48.75 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.596 1.185 . . . . 0.0 111.133 -179.914 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 72.3 mmtt -99.2 149.95 22.56 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.385 0.697 . . . . 0.0 109.361 176.505 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.6 t-20 -135.0 -50.01 0.75 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.493 1.121 . . . . 0.0 109.256 -168.633 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 53.6 mt -87.07 156.06 19.89 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.464 1.103 . . . . 0.0 109.217 -166.499 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 99.3 m -110.31 123.23 49.45 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.384 1.052 . . . . 0.0 108.252 174.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.498 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 27.9 p90 -115.49 155.87 26.72 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.508 1.13 . . . . 0.0 110.94 -177.025 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.434 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 17.0 ptpt -132.1 148.07 52.47 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.603 1.19 . . . . 0.0 109.174 175.873 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 76.5 mtm -116.09 134.08 55.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 111.004 -175.381 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.422 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 74.8 m-85 -110.8 167.55 10.15 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.444 1.09 . . . . 0.0 110.911 175.055 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.417 ' O ' HD13 ' A' ' 30' ' ' LEU . 65.9 mtt -117.68 142.91 46.69 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.564 1.165 . . . . 0.0 111.003 165.498 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 91.2 mmm -46.75 -30.35 2.37 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.382 1.051 . . . . 0.0 110.918 -174.24 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.5 t -59.75 -75.97 0.05 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.466 1.104 . . . . 0.0 109.997 171.921 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.451 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 63.0 t0 -92.88 86.02 5.34 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.445 1.091 . . . . 0.0 109.445 -175.149 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.487 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -77.88 -21.22 51.63 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.482 1.114 . . . . 0.0 109.269 176.142 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 91.0 m -72.99 -43.53 62.1 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.511 1.132 . . . . 0.0 110.44 -172.161 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . 0.451 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 41.7 mm -124.32 124.94 25.75 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 109.314 -175.911 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . 0.434 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 60.6 Cg_endo -68.87 158.34 58.27 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.556 1.819 . . . . 0.0 110.958 177.092 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 22.5 m -110.52 -32.65 2.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.477 1.11 . . . . 0.0 109.331 -166.206 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 31.2 mtpt -149.87 149.9 31.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.416 1.072 . . . . 0.0 109.317 178.206 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . 0.408 ' HB3' ' ND2' ' A' ' 60' ' ' ASN . 1.5 mpp_? -135.32 171.57 14.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.418 1.074 . . . . 0.0 110.277 176.705 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -177.66 -167.55 36.0 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.591 1.182 . . . . 0.0 111.075 -179.847 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . 0.641 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 83.7 m -110.58 149.07 30.92 Favored 'General case' 0 C--N 1.324 -0.526 0 N-CA-C 108.25 -1.018 . . . . 0.0 108.25 -177.417 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.463 HD13 ' HD3' ' A' ' 43' ' ' PRO . 14.0 tt -159.93 161.7 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.327 -0.395 0 O-C-N 124.515 1.134 . . . . 0.0 109.334 171.967 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.5 p-10 -88.56 -46.83 8.77 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.431 1.082 . . . . 0.0 109.345 179.761 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 66.6 t -113.67 128.81 70.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.564 1.165 . . . . 0.0 109.255 -178.829 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 49.1 t -69.47 122.32 85.2 Favored Pre-proline 0 C--N 1.328 -0.366 0 O-C-N 124.405 1.065 . . . . 0.0 108.319 -174.393 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . 0.463 ' HD3' HD13 ' A' ' 39' ' ' ILE . 48.2 Cg_endo -69.6 139.81 41.71 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.536 1.809 . . . . 0.0 110.936 -179.277 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.9 158.81 34.87 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.465 1.103 . . . . 0.0 109.351 -179.437 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 95.1 m-20 -74.12 145.46 44.32 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.387 1.055 . . . . 0.0 109.302 -173.691 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 86.5 p -111.56 177.43 4.65 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 0.0 109.978 176.611 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.1 mt -74.71 -32.2 62.09 Favored 'General case' 0 C--N 1.327 -0.394 0 O-C-N 124.456 1.098 . . . . 0.0 109.296 -177.512 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 94.9 mt -91.86 -47.72 7.17 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.571 1.169 . . . . 0.0 109.323 -171.266 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.1 m -124.76 147.31 29.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.551 1.157 . . . . 0.0 109.319 -175.45 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . 0.422 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.8 tttt -107.11 145.39 32.53 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.576 1.172 . . . . 0.0 109.269 -179.946 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 97.7 m-85 -117.52 123.86 47.3 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.524 1.14 . . . . 0.0 110.976 -177.325 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 61.2 t -125.04 131.4 72.58 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.551 0 O-C-N 124.501 1.125 . . . . 0.0 109.379 173.751 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . 0.498 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 20.6 m -118.1 156.43 28.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.125 . . . . 0.0 108.233 -178.569 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 3.9 p -151.84 144.21 24.08 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.468 1.105 . . . . 0.0 108.319 175.617 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.2 p-10 -102.88 34.42 2.86 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.406 1.066 . . . . 0.0 109.183 -161.153 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 77.2 p -135.08 170.55 15.74 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 110.396 176.187 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 52.6 m-20 -80.7 139.61 36.05 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.444 1.09 . . . . 0.0 109.221 -172.598 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 75.4 mtm180 54.12 33.7 18.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 110.355 171.03 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 19.2 p -85.03 -33.06 22.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 108.267 -176.872 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . 0.48 ' OXT' ' OD1' ' A' ' 60' ' ' ASN . 48.5 p30 . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.525 1.14 . . . . 0.0 109.319 -178.218 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 91.1 mttt . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.741 ' HG ' ' HA ' ' A' ' 38' ' ' CYS . 82.7 m -123.63 153.12 41.19 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.452 1.095 . . . . 0.0 108.287 174.306 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . 0.549 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 99.2 m-20 -77.51 159.98 28.96 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.514 1.134 . . . . 0.0 109.226 -170.647 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 36.5 ttpt -137.64 -84.91 0.31 Allowed 'General case' 0 C--N 1.327 -0.413 0 O-C-N 124.514 1.133 . . . . 0.0 109.293 179.503 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 50.3 tp -106.83 138.42 43.02 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.519 1.137 . . . . 0.0 109.397 -178.351 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . 0.425 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.0 m -61.46 151.3 77.81 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.411 1.069 . . . . 0.0 109.243 175.469 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . 0.425 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 86.2 Cg_endo -83.75 -41.07 0.7 Allowed 'Cis proline' 0 C--N 1.36 1.168 0 C-N-CA 121.061 -2.475 . . . . 0.0 110.993 3.197 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . 0.407 ' O ' ' C ' ' A' ' 10' ' ' ALA . 50.9 mm -115.92 -23.84 3.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.423 1.077 . . . . 0.0 109.29 -165.418 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . 0.407 ' C ' ' O ' ' A' ' 9' ' ' ILE . . . -42.87 134.12 3.41 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.387 1.054 . . . . 0.0 109.335 -171.493 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 52.3 p90 -140.49 164.92 28.86 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 0.0 110.978 -171.426 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 97.8 mttt -109.93 147.91 32.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.35 1.031 . . . . 0.0 109.343 172.338 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 97.7 m -84.97 124.94 32.26 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.398 1.061 . . . . 0.0 110.423 174.84 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . 0.586 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 93.7 m -69.26 142.18 92.24 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.577 1.173 . . . . 0.0 108.347 -170.14 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . 0.419 ' HG2' ' CD ' ' A' ' 18' ' ' LYS . 97.0 Cg_endo -71.87 154.28 58.48 Favored 'Trans proline' 0 C--N 1.359 1.118 0 O-C-N 124.515 1.797 . . . . 0.0 110.999 173.547 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.9 135.7 56.92 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.559 1.162 . . . . 0.0 110.314 178.94 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 99.74 -22.25 41.28 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.402 1.063 . . . . 0.0 111.021 177.706 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.758 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -90.0 154.23 19.98 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 0.76 . . . . 0.0 109.289 177.267 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 39.9 t30 -152.78 -29.02 0.15 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.486 1.116 . . . . 0.0 109.334 -165.464 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 39.2 mt -93.6 152.7 18.84 Favored 'General case' 0 C--N 1.323 -0.563 0 O-C-N 124.644 1.215 . . . . 0.0 109.346 -179.183 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 0.51 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 92.4 m -113.44 133.46 55.19 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.426 1.079 . . . . 0.0 108.294 169.827 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.443 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 26.9 p90 -122.17 156.47 33.62 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.605 1.191 . . . . 0.0 110.986 -176.11 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 15.6 ptpt -131.96 149.93 52.29 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.364 1.04 . . . . 0.0 109.318 169.379 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 24' ' ' MET . . . . . 0.414 ' HB2' ' HB2' ' A' ' 35' ' ' LYS . 76.8 mtp -117.26 136.42 53.1 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.366 1.041 . . . . 0.0 110.951 -175.569 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 96.3 m-85 -114.36 165.63 12.51 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 111.027 175.298 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.409 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.7 mtt -114.72 142.4 46.56 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.447 1.092 . . . . 0.0 111.08 164.582 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.3 mmm -47.4 -30.65 3.44 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.612 1.195 . . . . 0.0 111.023 -173.596 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.3 t -65.04 -66.63 0.52 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.616 1.198 . . . . 0.0 109.946 173.28 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 63.2 t0 -95.16 83.48 3.91 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.576 1.173 . . . . 0.0 109.294 -175.098 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.432 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.54 -19.97 51.71 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.532 1.145 . . . . 0.0 109.24 175.349 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 94.6 m -72.53 -45.23 60.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.552 1.157 . . . . 0.0 110.352 -171.508 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.7 mm -125.61 124.97 25.01 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.616 1.198 . . . . 0.0 109.295 -174.079 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 73.1 Cg_endo -72.58 156.82 53.46 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.594 1.839 . . . . 0.0 111.039 178.026 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 34.5 m -117.54 -22.52 4.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.552 1.157 . . . . 0.0 109.351 -165.572 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.414 ' HB2' ' HB2' ' A' ' 24' ' ' MET . 47.4 mtpt -140.7 135.95 32.12 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.558 1.161 . . . . 0.0 109.285 -179.497 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.3 mpp_? -139.99 150.06 44.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.411 1.069 . . . . 0.0 110.341 176.708 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -178.36 -164.96 32.28 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.518 1.136 . . . . 0.0 111.063 -176.402 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . 0.741 ' HA ' ' HG ' ' A' ' 3' ' ' CYS . 65.6 m -107.3 152.9 23.5 Favored 'General case' 0 C--N 1.326 -0.414 0 N-CA-C 108.334 -0.987 . . . . 0.0 108.334 -175.687 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.481 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.7 tt -160.26 162.19 1.29 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.541 0 O-C-N 124.581 1.176 . . . . 0.0 109.272 168.79 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.2 p-10 -89.97 -48.22 7.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.352 1.032 . . . . 0.0 109.231 179.204 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 66.6 t -114.0 127.27 71.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.521 1.138 . . . . 0.0 109.246 -177.278 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . 0.454 ' HA ' ' HG ' ' A' ' 53' ' ' CYS . 47.5 t -69.93 123.53 88.89 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.581 1.175 . . . . 0.0 108.341 -173.154 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . 0.481 ' HD3' HD13 ' A' ' 39' ' ' ILE . 56.9 Cg_endo -71.18 138.99 34.48 Favored 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.466 1.771 . . . . 0.0 111.006 -179.736 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.89 157.69 36.94 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.412 1.07 . . . . 0.0 109.337 -178.834 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 95.4 m-20 -74.13 143.85 45.14 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.474 1.109 . . . . 0.0 109.365 -174.243 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 86.8 p -111.26 176.69 4.92 Favored 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.561 1.163 . . . . 0.0 109.959 178.487 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.02 -27.06 57.22 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.42 1.075 . . . . 0.0 109.298 -176.876 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.0 mt -95.4 -48.5 5.84 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.53 1.144 . . . . 0.0 109.318 -172.167 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 28.7 m -124.71 146.87 29.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.502 1.126 . . . . 0.0 109.169 -175.54 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.8 tttt -106.21 145.36 31.65 Favored 'General case' 0 C--N 1.327 -0.386 0 O-C-N 124.395 1.06 . . . . 0.0 109.312 178.805 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.0 m-85 -116.44 126.9 54.06 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.478 1.111 . . . . 0.0 111.04 -178.606 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 62.0 t -124.74 127.85 72.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.132 . . . . 0.0 109.285 173.402 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . 0.454 ' HG ' ' HA ' ' A' ' 42' ' ' CYS . 8.9 m -119.67 161.68 20.29 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.573 1.171 . . . . 0.0 108.37 -179.187 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.1 p -160.05 149.96 18.21 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.527 1.142 . . . . 0.0 108.268 175.595 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.6 p-10 -104.07 33.41 3.47 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.527 1.142 . . . . 0.0 109.327 -156.258 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 56' ' ' THR . . . . . 0.403 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 77.1 p -135.94 172.81 12.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.558 1.161 . . . . 0.0 110.381 175.227 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 32.2 m-20 -75.56 137.46 40.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.586 1.179 . . . . 0.0 109.172 -172.831 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 76.0 mtm180 49.89 32.44 5.5 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.408 1.068 . . . . 0.0 110.254 171.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . 0.51 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 23.0 p -82.69 -21.7 34.81 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.56 1.162 . . . . 0.0 108.328 -175.455 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . 0.549 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 43.3 p30 . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.496 1.123 . . . . 0.0 109.33 175.119 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 28.4 mmtp . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.698 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 67.7 m -120.54 149.98 41.57 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 108.306 178.706 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . 0.56 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 96.6 m-20 -80.18 153.41 28.63 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 0.0 109.385 -173.453 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 65.0 mmtt -136.3 -84.77 0.36 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.387 1.054 . . . . 0.0 109.335 178.661 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 51.2 tp -87.08 137.34 32.43 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 0.0 109.326 -179.876 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . 0.458 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.6 m -64.0 153.32 85.2 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.116 . . . . 0.0 109.294 176.789 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . 0.458 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 96.4 Cg_endo -84.48 -43.2 0.45 Allowed 'Cis proline' 0 C--N 1.36 1.152 0 C-N-CA 120.922 -2.532 . . . . 0.0 111.051 1.259 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . 0.436 ' O ' HG21 ' A' ' 9' ' ' ILE . 50.5 mm -116.74 -15.94 9.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 109.267 -165.652 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . 0.401 ' C ' ' O ' ' A' ' 9' ' ' ILE . . . -43.32 133.03 4.28 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.298 0.999 . . . . 0.0 109.3 -173.02 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 52.3 p90 -137.24 161.64 35.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.125 . . . . 0.0 111.021 -172.758 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 95.8 mttt -124.87 156.98 37.03 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.571 1.17 . . . . 0.0 109.284 176.153 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 88.2 m -84.05 129.03 34.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.39 1.056 . . . . 0.0 110.388 -175.696 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . 0.661 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 84.3 m -69.21 149.57 97.5 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.132 . . . . 0.0 108.299 -177.278 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . 0.433 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 73.8 Cg_endo -70.81 155.76 61.87 Favored 'Trans proline' 0 C--N 1.362 1.245 0 O-C-N 124.386 1.729 . . . . 0.0 110.985 177.838 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -58.12 132.23 52.88 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.445 1.09 . . . . 0.0 110.273 176.563 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 95.53 -18.3 57.66 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.622 1.202 . . . . 0.0 110.997 178.418 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.433 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 12.4 mptt -93.51 149.73 21.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 0.742 . . . . 0.0 109.327 173.278 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.7 t-20 -136.12 -49.38 0.68 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.387 1.055 . . . . 0.0 109.182 -169.405 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 44.7 mt -87.37 154.98 20.24 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.413 1.071 . . . . 0.0 109.339 -165.663 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 96.4 m -112.75 127.59 56.18 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.577 1.173 . . . . 0.0 108.345 175.575 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.522 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 30.4 p90 -120.2 159.33 25.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.555 1.16 . . . . 0.0 110.993 -176.518 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 14.1 ptpt -133.23 148.83 52.01 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.495 1.122 . . . . 0.0 109.336 171.935 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 91.1 mtp -110.25 138.55 46.48 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.508 1.13 . . . . 0.0 111.049 -177.63 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.405 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 96.5 m-85 -116.42 168.54 10.06 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.529 1.143 . . . . 0.0 110.976 172.381 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.42 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.9 mtt -117.01 141.98 47.54 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.499 1.124 . . . . 0.0 111.014 165.032 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.6 mmm -48.59 -31.52 6.74 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.464 1.102 . . . . 0.0 110.965 -171.659 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.0 t -62.28 -71.41 0.16 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.12 . . . . 0.0 110.061 170.93 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 62.5 t0 -90.94 83.51 5.66 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.127 . . . . 0.0 109.263 -175.042 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.42 HD13 ' O ' ' A' ' 26' ' ' MET . 0.0 OUTLIER -78.57 -20.51 50.4 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.427 1.08 . . . . 0.0 109.363 174.16 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 92.0 m -71.41 -44.94 63.95 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.524 1.14 . . . . 0.0 110.396 -170.676 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 37.0 mm -125.28 125.01 25.22 Favored Pre-proline 0 C--N 1.324 -0.53 0 O-C-N 124.513 1.133 . . . . 0.0 109.261 -174.368 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 64.3 Cg_endo -72.03 158.22 52.88 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.47 1.773 . . . . 0.0 111.029 178.888 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 31.9 m -116.45 -23.36 4.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.453 1.096 . . . . 0.0 109.177 -165.24 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 35.1 mtpt -144.23 144.19 31.4 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.543 1.152 . . . . 0.0 109.263 178.974 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.1 mpp_? -138.94 150.14 45.56 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.463 1.102 . . . . 0.0 110.325 172.385 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -173.68 -171.17 37.93 Favored Glycine 0 CA--C 1.529 0.913 0 O-C-N 124.6 1.188 . . . . 0.0 111.072 -174.299 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . 0.698 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 73.9 m -107.04 152.72 23.63 Favored 'General case' 0 C--N 1.324 -0.504 0 N-CA-C 108.298 -1.001 . . . . 0.0 108.298 -176.191 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.459 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.2 tt -159.94 161.88 1.4 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.59 1.181 . . . . 0.0 109.217 169.176 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 24.5 p-10 -88.92 -47.07 8.42 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.64 1.213 . . . . 0.0 109.368 179.824 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.7 t -114.05 129.56 69.78 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.429 0 O-C-N 124.441 1.088 . . . . 0.0 109.26 -179.015 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 46.6 t -69.99 122.58 86.52 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 108.366 -173.565 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . 0.459 ' HD3' HD13 ' A' ' 39' ' ' ILE . 46.3 Cg_endo -70.23 138.63 36.75 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.506 1.793 . . . . 0.0 110.938 -178.73 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.45 158.07 36.69 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.432 1.083 . . . . 0.0 109.262 179.946 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 95.6 m-20 -74.05 143.18 45.58 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.513 1.133 . . . . 0.0 109.301 -174.214 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 94.7 p -109.07 176.31 5.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.581 1.175 . . . . 0.0 109.92 176.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.1 mt -75.65 -25.75 57.11 Favored 'General case' 0 N--CA 1.452 -0.358 0 O-C-N 124.484 1.115 . . . . 0.0 109.426 -177.214 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.2 mt -96.32 -49.53 5.16 Favored 'General case' 0 C--N 1.327 -0.402 0 O-C-N 124.387 1.054 . . . . 0.0 109.229 -172.137 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.6 m -124.44 145.48 31.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.459 1.099 . . . . 0.0 109.362 -175.006 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . 0.405 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.8 tttt -105.4 145.53 30.68 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.587 1.179 . . . . 0.0 109.295 179.868 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.3 m-85 -116.78 125.99 52.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.102 . . . . 0.0 111.017 -178.558 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . 0.408 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 60.4 t -124.1 129.37 74.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.552 1.158 . . . . 0.0 109.267 172.955 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . 0.522 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 9.8 m -119.08 162.07 19.21 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.44 1.088 . . . . 0.0 108.232 -178.523 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.1 p -157.89 149.64 21.8 Favored 'General case' 0 C--N 1.327 -0.396 0 O-C-N 124.507 1.129 . . . . 0.0 108.285 173.488 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 47.7 p-10 -104.75 32.56 4.06 Favored 'General case' 0 C--N 1.323 -0.585 0 O-C-N 124.447 1.092 . . . . 0.0 109.299 -160.128 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 56' ' ' THR . . . . . 0.404 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 71.9 p -134.26 170.69 15.32 Favored 'General case' 0 C--N 1.327 -0.407 0 O-C-N 124.41 1.069 . . . . 0.0 110.433 176.449 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 53.9 m-20 -77.18 135.62 38.53 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.598 1.186 . . . . 0.0 109.305 -172.024 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 47.1 mtm180 55.04 30.41 14.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.551 1.157 . . . . 0.0 110.284 171.101 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . 0.404 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 29.7 p -85.04 -23.1 28.74 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.486 1.116 . . . . 0.0 108.142 -173.586 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . 0.56 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 50.5 p30 . . . . . 0 C--N 1.324 -0.521 0 O-C-N 124.455 1.097 . . . . 0.0 109.371 177.394 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 98.2 mtp . . . . . 0 N--CA 1.453 -0.313 0 CA-C-O 120.475 0.178 . . . . 0.0 111.079 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 4.9 mp -68.88 179.62 1.75 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 109.357 -167.218 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 46.4 mmtm -122.53 141.23 51.89 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.496 1.123 . . . . 0.0 109.385 179.327 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.764 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 78.4 m -113.45 147.13 38.41 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.556 1.16 . . . . 0.0 108.337 178.719 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 9.9 t30 -91.92 133.17 35.92 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.538 1.149 . . . . 0.0 109.318 -171.379 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 30.9 mmmt -130.93 -82.7 0.53 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.546 1.154 . . . . 0.0 109.273 -172.573 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 59.5 tp -84.82 132.72 34.37 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.516 1.135 . . . . 0.0 109.275 -178.68 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.448 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 34.4 m -68.01 152.81 96.14 Favored Pre-proline 0 C--N 1.327 -0.412 0 O-C-N 124.485 1.116 . . . . 0.0 109.326 178.946 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . 0.448 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 92.4 Cg_endo -83.83 -40.79 0.73 Allowed 'Cis proline' 0 C--N 1.359 1.127 0 C-N-CA 121.048 -2.48 . . . . 0.0 111.009 1.869 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . 0.428 ' O ' ' C ' ' A' ' 10' ' ' ALA . 50.1 mm -115.43 -22.75 4.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 109.314 -167.246 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . 0.428 ' C ' ' O ' ' A' ' 9' ' ' ILE . . . -41.4 135.25 2.07 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.581 1.176 . . . . 0.0 109.347 -170.759 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 44.5 p90 -137.85 162.76 33.15 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.487 1.117 . . . . 0.0 110.925 -168.108 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 95.5 mttt -115.53 149.53 38.03 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.559 1.162 . . . . 0.0 109.315 174.327 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 93.2 m -87.25 125.27 34.1 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.44 1.088 . . . . 0.0 110.461 -174.92 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . 0.53 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 84.1 m -69.46 147.11 96.79 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.446 1.091 . . . . 0.0 108.347 -179.233 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.41 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 72.9 Cg_endo -72.46 154.7 55.59 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.387 1.73 . . . . 0.0 110.979 178.665 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.36 133.18 54.92 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.437 1.086 . . . . 0.0 110.228 175.731 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 98.52 -23.67 35.27 Favored Glycine 0 CA--C 1.531 1.086 0 O-C-N 124.456 1.098 . . . . 0.0 110.997 -179.493 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.725 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -92.94 151.94 19.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.618 0.834 . . . . 0.0 109.308 174.881 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.6 t-20 -135.69 -48.56 0.69 Allowed 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.506 1.129 . . . . 0.0 109.222 -172.071 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 50.5 mt -87.73 156.03 19.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 109.321 -166.205 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 0.452 ' HG ' ' HA ' ' A' ' 3' ' ' CYS . 99.0 m -113.35 135.65 53.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.601 1.188 . . . . 0.0 108.309 173.221 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.504 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 36.0 p90 -123.3 158.62 30.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.128 . . . . 0.0 110.938 -178.512 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.417 ' HB3' ' HB2' ' A' ' 60' ' ' ASN . 17.7 ptpt -129.89 148.31 51.74 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.596 1.185 . . . . 0.0 109.251 168.912 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 89.9 mtp -111.22 137.8 48.47 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.461 1.1 . . . . 0.0 110.97 -176.097 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 93.2 m-85 -114.31 165.79 12.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.127 . . . . 0.0 110.97 174.739 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 94.7 mtp -122.3 145.17 48.49 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.497 1.123 . . . . 0.0 111.026 173.074 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 95.0 mmm -52.53 -23.51 6.43 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.454 1.096 . . . . 0.0 110.998 176.201 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.1 t -71.42 -69.96 0.35 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.454 1.096 . . . . 0.0 110.07 169.449 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.452 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 66.1 t0 -102.22 91.27 4.22 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 109.242 -173.937 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.41 HD11 ' HA ' ' A' ' 30' ' ' LEU . 2.2 mm? -80.26 -29.54 38.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.111 . . . . 0.0 109.343 175.332 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 97.8 m -66.89 -42.81 84.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 110.365 -169.647 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . 0.452 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 38.6 mm -125.12 126.06 25.23 Favored Pre-proline 0 C--N 1.324 -0.534 0 O-C-N 124.424 1.078 . . . . 0.0 109.292 -175.161 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 57.8 Cg_endo -69.48 155.28 67.27 Favored 'Trans proline' 0 C--N 1.362 1.253 0 O-C-N 124.469 1.773 . . . . 0.0 110.924 179.107 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 31.2 m -114.02 -22.83 4.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.531 1.144 . . . . 0.0 109.253 -163.633 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 31.4 mtpt -144.8 144.81 31.35 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.497 1.123 . . . . 0.0 109.316 179.719 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.3 mpp_? -139.39 150.67 45.56 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.525 1.141 . . . . 0.0 110.254 172.786 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . 0.401 ' C ' ' HG ' ' A' ' 3' ' ' CYS . . . -175.56 -168.84 36.53 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.432 1.083 . . . . 0.0 111.067 -175.081 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . 0.764 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 75.1 m -110.85 153.49 25.35 Favored 'General case' 0 C--N 1.325 -0.458 0 N-CA-C 108.302 -0.999 . . . . 0.0 108.302 -175.333 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.48 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.4 tt -160.38 162.35 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.521 1.138 . . . . 0.0 109.262 169.089 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 26.0 p-10 -88.34 -47.96 8.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.371 1.044 . . . . 0.0 109.279 179.24 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.9 t -113.8 128.47 70.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.418 0 O-C-N 124.487 1.117 . . . . 0.0 109.319 -179.047 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . 0.403 ' HA ' ' HG ' ' A' ' 53' ' ' CYS . 48.5 t -69.67 123.32 88.31 Favored Pre-proline 0 C--N 1.326 -0.446 0 O-C-N 124.518 1.136 . . . . 0.0 108.418 -173.116 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . 0.48 ' HD3' HD13 ' A' ' 39' ' ' ILE . 52.0 Cg_endo -70.54 138.69 35.88 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.51 1.795 . . . . 0.0 111.081 -178.933 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.59 156.55 38.74 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.425 1.078 . . . . 0.0 109.245 -179.215 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 91.7 m-20 -73.71 142.07 46.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.494 1.121 . . . . 0.0 109.317 -174.005 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 95.5 p -109.01 175.25 5.53 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.436 1.085 . . . . 0.0 109.951 177.418 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.1 mt -74.98 -27.22 60.07 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 0.0 109.38 -178.898 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.4 mt -90.94 -51.31 5.41 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.512 1.132 . . . . 0.0 109.382 -173.423 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.1 m -124.92 146.47 30.49 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.438 1.086 . . . . 0.0 109.244 -175.65 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.7 tttt -105.72 145.32 31.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.532 1.145 . . . . 0.0 109.276 178.337 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.6 m-85 -116.52 127.33 54.44 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.485 1.116 . . . . 0.0 111.049 -178.674 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . 0.442 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 60.1 t -125.18 127.24 72.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.604 1.19 . . . . 0.0 109.313 171.87 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . 0.504 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 10.6 m -118.48 165.33 14.04 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.112 . . . . 0.0 108.37 -176.929 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 24.8 p -150.14 152.87 35.38 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.492 1.12 . . . . 0.0 108.28 175.812 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 48.9 p-10 -99.24 36.84 1.65 Allowed 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.451 1.094 . . . . 0.0 109.359 178.912 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 58.4 p -133.85 168.94 17.84 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.554 1.159 . . . . 0.0 110.41 -178.174 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 55.7 m-20 -88.01 139.44 30.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.132 . . . . 0.0 109.268 -177.514 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 16.0 mtt180 49.09 51.63 15.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.387 1.054 . . . . 0.0 110.208 169.489 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 13.0 p -87.95 -34.29 18.15 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.484 1.115 . . . . 0.0 108.335 178.133 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . 0.646 ' OXT' ' OD1' ' A' ' 60' ' ' ASN . 35.4 p30 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.536 1.148 . . . . 0.0 109.331 -166.358 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 97.6 mmm . . . . . 0 N--CA 1.453 -0.286 0 CA-C-O 120.401 0.143 . . . . 0.0 111.057 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 4.0 mp -74.99 -177.63 3.43 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.586 1.178 . . . . 0.0 109.266 177.328 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 46.6 mmtm -120.89 139.19 53.55 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.54 1.15 . . . . 0.0 109.289 172.641 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.799 ' HG ' ' HA ' ' A' ' 38' ' ' CYS . 72.8 m -124.96 156.65 37.7 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.646 1.216 . . . . 0.0 108.268 175.881 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . 0.594 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 97.1 m-20 -81.26 156.23 25.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.597 1.185 . . . . 0.0 109.222 -177.245 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 39.3 ttpt -139.76 -84.68 0.24 Allowed 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.601 1.188 . . . . 0.0 109.344 177.327 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 49.8 tp -90.0 137.48 32.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.429 1.081 . . . . 0.0 109.223 -178.557 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.453 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 34.9 m -64.8 153.16 88.73 Favored Pre-proline 0 C--N 1.327 -0.41 0 O-C-N 124.377 1.048 . . . . 0.0 109.247 176.113 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . 0.453 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 97.4 Cg_endo -84.36 -42.73 0.5 Allowed 'Cis proline' 0 C--N 1.361 1.214 0 C-N-CA 121.044 -2.482 . . . . 0.0 111.102 1.638 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 51.1 mm -116.63 -16.67 8.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.409 1.068 . . . . 0.0 109.315 -164.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -43.3 132.36 4.44 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.613 1.196 . . . . 0.0 109.339 -173.468 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 54.9 p90 -135.26 165.27 25.81 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.391 1.057 . . . . 0.0 111.025 -173.001 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 11.0 ptmt -126.62 149.63 49.37 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.561 1.163 . . . . 0.0 109.268 -177.897 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 86.4 m -86.62 121.68 29.49 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.104 . . . . 0.0 110.403 179.58 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . 0.654 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 89.2 m -69.72 139.4 88.61 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.406 1.066 . . . . 0.0 108.256 -174.812 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 97.8 Cg_endo -74.59 155.29 44.96 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.512 1.796 . . . . 0.0 110.921 176.557 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -56.28 136.57 53.17 Favored 'General case' 0 C--N 1.327 -0.4 0 O-C-N 124.572 1.17 . . . . 0.0 110.319 173.743 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 101.63 -27.93 18.28 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.423 1.077 . . . . 0.0 111.006 -175.279 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 81.9 mttt -100.05 156.3 17.25 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 0.78 . . . . 0.0 109.248 172.271 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 39.3 t30 -153.66 -30.56 0.12 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.527 1.142 . . . . 0.0 109.306 -170.028 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 39.3 mt -93.23 157.94 16.01 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 109.284 -175.15 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 0.434 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 76.8 m -112.67 138.77 48.99 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.546 1.154 . . . . 0.0 108.255 171.335 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.406 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 20.1 p90 -123.31 157.12 33.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.1 . . . . 0.0 111.019 -176.456 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.9 ptpt -135.63 142.24 45.17 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.569 1.168 . . . . 0.0 109.293 163.063 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 75.4 mtm -110.78 139.6 45.94 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.513 1.133 . . . . 0.0 110.962 -178.845 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.442 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 88.6 m-85 -113.9 167.98 10.19 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.666 1.229 . . . . 0.0 110.967 174.639 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.41 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.0 mtt -117.2 142.3 47.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.14 . . . . 0.0 110.976 164.529 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.4 mmm -48.49 -28.22 3.2 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.458 1.099 . . . . 0.0 111.013 -172.516 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.0 t -60.57 -76.16 0.05 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.467 1.105 . . . . 0.0 110.051 170.574 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.439 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 63.4 t0 -91.66 85.33 5.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.457 1.098 . . . . 0.0 109.279 -175.149 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.499 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.3 -20.01 52.4 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.436 1.085 . . . . 0.0 109.338 174.894 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 96.6 m -71.6 -44.96 63.51 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.384 1.052 . . . . 0.0 110.362 -172.383 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . 0.439 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 39.2 mm -125.12 126.53 25.19 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.509 1.131 . . . . 0.0 109.249 -175.084 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 60.3 Cg_endo -70.09 158.73 55.59 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.502 1.791 . . . . 0.0 111.074 179.02 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 26.7 m -112.3 -27.5 2.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.537 0 O-C-N 124.555 1.159 . . . . 0.0 109.362 -166.783 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 41.7 mtpt -143.78 139.92 29.64 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.555 1.159 . . . . 0.0 109.332 179.865 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -139.74 154.01 47.33 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.353 1.033 . . . . 0.0 110.26 176.358 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 174.88 -160.4 29.43 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.543 1.152 . . . . 0.0 110.923 -177.71 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . 0.799 ' HA ' ' HG ' ' A' ' 3' ' ' CYS . 56.3 m -100.99 154.97 18.25 Favored 'General case' 0 C--N 1.326 -0.429 0 N-CA-C 108.307 -0.998 . . . . 0.0 108.307 -176.231 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 13.3 tt -157.14 156.61 4.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.577 1.173 . . . . 0.0 109.277 175.23 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 19.8 p-10 -90.99 -54.67 3.86 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.437 1.086 . . . . 0.0 109.276 177.831 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 63.4 t -117.03 119.12 61.03 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.561 0 O-C-N 124.527 1.142 . . . . 0.0 109.364 -175.321 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 41.0 t -70.93 118.07 62.01 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.373 1.045 . . . . 0.0 108.315 -178.066 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 73.4 Cg_endo -75.84 146.03 29.31 Favored 'Trans proline' 0 C--N 1.359 1.088 0 O-C-N 124.488 1.783 . . . . 0.0 110.98 178.583 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -67.38 162.73 22.32 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.45 1.094 . . . . 0.0 109.352 179.041 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 95.9 m-20 -71.96 144.5 48.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.471 1.107 . . . . 0.0 109.214 -172.243 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 85.7 p -109.25 176.56 5.04 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.598 1.186 . . . . 0.0 109.966 179.1 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.06 -26.97 57.05 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.547 1.155 . . . . 0.0 109.282 -176.375 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.1 mt -96.06 -48.53 5.64 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 109.201 -171.92 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 27.6 m -124.75 147.76 29.27 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.544 0 O-C-N 124.523 1.14 . . . . 0.0 109.271 -175.335 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.442 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.8 tttt -104.57 144.97 30.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.403 1.065 . . . . 0.0 109.306 177.976 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.2 m-85 -115.82 127.54 55.14 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.472 1.107 . . . . 0.0 111.017 -177.158 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . 0.406 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 61.5 t -124.3 133.35 69.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 109.32 169.629 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 11.8 m -125.27 163.23 22.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.396 1.06 . . . . 0.0 108.332 174.775 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.9 p -162.85 149.81 13.0 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.425 1.078 . . . . 0.0 108.315 174.722 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.0 p-10 -105.03 33.32 3.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.397 1.061 . . . . 0.0 109.229 -159.183 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 56' ' ' THR . . . . . 0.41 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 66.3 p -135.02 171.2 14.76 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.656 1.222 . . . . 0.0 110.26 176.364 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 53.6 m-20 -77.01 134.13 38.92 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.46 1.1 . . . . 0.0 109.298 -169.841 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 76.1 mtm180 50.54 33.02 7.32 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.545 1.153 . . . . 0.0 110.398 174.04 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.434 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 28.5 p -80.44 -20.67 43.31 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.539 1.149 . . . . 0.0 108.22 -176.679 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . 0.594 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 43.8 p30 . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.486 1.116 . . . . 0.0 109.243 172.599 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 96.3 mtp . . . . . 0 N--CA 1.453 -0.305 0 CA-C-O 120.48 0.181 . . . . 0.0 111.047 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 4.7 mp -69.41 -179.7 1.75 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.544 1.153 . . . . 0.0 109.279 -169.219 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 45.7 mmtm -119.76 138.55 53.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 109.224 177.832 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.666 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 56.9 m -121.04 149.41 42.73 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.55 1.156 . . . . 0.0 108.249 174.835 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . 0.426 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 88.2 m-20 -80.13 149.26 30.63 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.486 1.116 . . . . 0.0 109.126 -176.25 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 20.9 mmmt -138.6 -83.68 0.29 Allowed 'General case' 0 C--N 1.328 -0.348 0 O-C-N 124.395 1.06 . . . . 0.0 109.23 -177.932 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 54.8 tp -84.27 135.53 34.3 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.447 1.092 . . . . 0.0 109.307 -178.865 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.463 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 34.8 m -66.11 153.84 91.13 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.586 1.179 . . . . 0.0 109.342 177.871 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . 0.463 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 97.3 Cg_endo -84.16 -42.52 0.53 Allowed 'Cis proline' 0 C--N 1.36 1.134 0 C-N-CA 120.957 -2.518 . . . . 0.0 111.086 1.156 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . 0.411 ' HA ' HD13 ' A' ' 9' ' ' ILE . 50.9 mm -116.44 -15.85 9.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.659 1.224 . . . . 0.0 109.274 -167.212 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -43.96 134.49 4.56 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.539 1.149 . . . . 0.0 109.325 -173.26 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 52.4 p90 -134.23 161.1 35.85 Favored 'General case' 0 C--N 1.323 -0.577 0 O-C-N 124.632 1.208 . . . . 0.0 111.112 -174.548 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 93.0 mttt -122.04 155.07 36.4 Favored 'General case' 0 C--N 1.323 -0.564 0 O-C-N 124.538 1.149 . . . . 0.0 109.292 177.019 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 87.2 m -84.88 128.46 34.63 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.504 1.127 . . . . 0.0 110.426 -176.06 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . 0.666 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 88.1 m -68.79 144.82 96.36 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 108.303 -179.789 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.415 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 72.5 Cg_endo -75.51 153.82 39.68 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.514 1.797 . . . . 0.0 110.923 -179.347 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -57.22 134.91 56.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 110.24 179.947 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.68 -17.94 58.08 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.399 1.062 . . . . 0.0 111.011 -178.928 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.415 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 71.8 mmtt -103.85 149.66 24.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.44 0.729 . . . . 0.0 109.424 174.315 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.7 t-20 -135.1 -49.49 0.74 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.103 . . . . 0.0 109.266 -167.323 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 35.3 mt -87.0 157.47 19.44 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.531 1.144 . . . . 0.0 109.276 -168.876 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 58.6 m -111.76 135.7 52.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.559 1.162 . . . . 0.0 108.36 171.113 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.508 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 38.7 p90 -124.11 157.92 33.47 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.506 1.129 . . . . 0.0 110.96 179.394 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.423 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 16.2 ptpt -130.52 148.13 52.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.59 1.181 . . . . 0.0 109.289 174.119 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 77.0 mtm -114.22 134.19 55.09 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.546 1.153 . . . . 0.0 110.95 -175.026 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.406 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 75.0 m-85 -111.92 169.0 9.14 Favored 'General case' 0 C--N 1.323 -0.572 0 O-C-N 124.478 1.111 . . . . 0.0 111.121 174.003 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 67.1 mtt -115.09 143.3 45.42 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 110.988 163.772 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 91.8 mmm -47.73 -30.21 3.7 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.533 1.146 . . . . 0.0 111.019 -173.041 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.3 t -61.08 -76.51 0.05 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.43 1.081 . . . . 0.0 110.059 170.884 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.481 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 61.6 t0 -88.45 83.92 6.82 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.476 1.11 . . . . 0.0 109.255 -174.785 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.489 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -77.61 -20.59 53.67 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.454 1.096 . . . . 0.0 109.358 174.498 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 94.4 m -71.64 -44.81 63.69 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.435 1.085 . . . . 0.0 110.379 -172.003 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . 0.481 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 37.2 mm -125.81 125.44 24.88 Favored Pre-proline 0 C--N 1.324 -0.517 0 O-C-N 124.442 1.089 . . . . 0.0 109.303 -174.629 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . 0.423 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 73.7 Cg_endo -71.71 159.54 50.59 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.498 1.788 . . . . 0.0 110.922 178.517 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 20.7 m -111.21 -33.4 2.28 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.55 0 O-C-N 124.485 1.115 . . . . 0.0 109.335 -166.398 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 34.6 mtpt -149.99 148.62 29.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.52 1.137 . . . . 0.0 109.242 179.906 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . 0.499 ' N ' ' HD3' ' A' ' 36' ' ' ARG . 0.5 OUTLIER -133.65 170.19 15.9 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.567 1.167 . . . . 0.0 110.264 176.311 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -176.75 -171.39 40.34 Favored Glycine 0 CA--C 1.528 0.873 0 O-C-N 124.504 1.128 . . . . 0.0 111.069 -178.592 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . 0.659 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 89.8 m -108.37 150.45 27.34 Favored 'General case' 0 C--N 1.327 -0.396 0 N-CA-C 108.26 -1.015 . . . . 0.0 108.26 -177.731 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.449 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.5 tt -160.02 163.5 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.513 1.133 . . . . 0.0 109.35 170.122 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.1 p-10 -88.28 -47.19 8.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 0.0 109.288 177.871 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.8 t -114.44 127.6 71.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.556 1.16 . . . . 0.0 109.263 -179.619 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 54.0 t -69.43 124.91 91.48 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.433 1.083 . . . . 0.0 108.335 -174.771 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . 0.449 ' HD3' HD13 ' A' ' 39' ' ' ILE . 50.0 Cg_endo -69.39 140.72 44.8 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.505 1.792 . . . . 0.0 110.951 -179.625 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.11 159.51 33.76 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 -179.511 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.3 m-20 -72.46 143.04 48.59 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.473 1.108 . . . . 0.0 109.246 -173.743 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 95.8 p -108.44 176.03 5.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.122 . . . . 0.0 109.94 177.301 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.3 mt -76.36 -24.76 54.2 Favored 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.466 1.104 . . . . 0.0 109.333 -176.863 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.5 mt -97.51 -48.99 5.06 Favored 'General case' 0 C--N 1.323 -0.575 0 O-C-N 124.53 1.144 . . . . 0.0 109.277 -172.651 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.3 m -124.99 146.65 30.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 109.373 -174.733 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.406 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.9 tttt -104.42 145.23 30.56 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.118 . . . . 0.0 109.304 179.634 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.2 m-85 -117.08 126.0 52.16 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.392 1.058 . . . . 0.0 111.0 -177.804 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . 0.404 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 60.6 t -125.53 130.71 72.68 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.37 1.044 . . . . 0.0 109.327 173.074 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . 0.508 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 7.9 m -118.38 161.79 19.38 Favored 'General case' 0 C--N 1.323 -0.564 0 O-C-N 124.472 1.107 . . . . 0.0 108.302 -179.286 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.9 p -158.01 148.71 20.75 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.615 1.197 . . . . 0.0 108.37 174.72 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 48.8 p-10 -105.45 32.27 4.39 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.486 1.116 . . . . 0.0 109.194 -161.006 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 66.5 p -134.35 169.95 16.46 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.441 1.088 . . . . 0.0 110.389 176.753 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 55.4 m-20 -77.26 135.44 38.44 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.396 1.06 . . . . 0.0 109.291 -171.205 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 46.7 mtm180 55.05 30.01 13.45 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.396 1.06 . . . . 0.0 110.375 171.409 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 31.3 p -83.96 -26.23 29.43 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.633 1.208 . . . . 0.0 108.254 -175.685 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . 0.743 ' OXT' ' OD1' ' A' ' 60' ' ' ASN . 50.6 p-10 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.439 1.087 . . . . 0.0 109.237 173.219 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 98.9 mtp . . . . . 0 N--CA 1.453 -0.292 0 CA-C-O 120.557 0.218 . . . . 0.0 111.001 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 4.0 mp -68.44 -178.73 1.16 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.395 1.059 . . . . 0.0 109.33 -166.519 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 45.0 mmtm -119.66 138.5 53.23 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.581 1.176 . . . . 0.0 109.361 177.745 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.739 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 75.5 m -121.02 150.47 41.1 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.502 1.126 . . . . 0.0 108.213 179.898 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 93.9 m-20 -79.42 155.9 28.14 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.42 1.075 . . . . 0.0 109.216 -175.275 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 63.5 mmtt -136.13 -84.89 0.36 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.475 1.11 . . . . 0.0 109.325 176.538 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 54.2 tp -89.61 133.9 34.4 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.548 1.155 . . . . 0.0 109.22 179.216 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.502 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.8 m -61.35 153.44 68.6 Favored Pre-proline 0 C--N 1.326 -0.414 0 O-C-N 124.465 1.103 . . . . 0.0 109.223 176.51 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . 0.502 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 85.9 Cg_endo -84.67 -42.28 0.52 Allowed 'Cis proline' 0 C--N 1.361 1.222 0 C-N-CA 121.03 -2.487 . . . . 0.0 110.939 2.849 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . 0.432 ' O ' ' C ' ' A' ' 10' ' ' ALA . 51.2 mm -115.66 -22.7 4.48 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.575 0 O-C-N 124.588 1.18 . . . . 0.0 109.315 -165.25 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . 0.432 ' C ' ' O ' ' A' ' 9' ' ' ILE . . . -40.96 132.9 2.27 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.562 1.164 . . . . 0.0 109.379 -170.939 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 53.0 p90 -139.34 162.88 33.93 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.458 1.099 . . . . 0.0 110.957 -171.238 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 96.1 mttt -125.78 156.98 38.62 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.535 1.147 . . . . 0.0 109.327 175.707 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 90.6 m -84.54 125.92 32.84 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.57 1.168 . . . . 0.0 110.489 -175.421 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . 0.739 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 84.8 m -69.57 144.78 94.51 Favored Pre-proline 0 C--N 1.326 -0.426 0 O-C-N 124.511 1.132 . . . . 0.0 108.333 -179.758 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 96.9 Cg_endo -73.65 154.78 49.64 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.506 1.793 . . . . 0.0 110.969 176.105 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -57.16 136.44 56.42 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.572 1.17 . . . . 0.0 110.299 175.093 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 99.4 -19.67 52.87 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.384 1.053 . . . . 0.0 111.007 -179.056 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 83.3 mttt -101.62 150.63 22.9 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 0.763 . . . . 0.0 109.33 172.275 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.6 t-20 -136.32 -49.72 0.67 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.431 1.082 . . . . 0.0 109.366 -171.603 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 42.9 mt -88.06 156.35 19.33 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.496 1.123 . . . . 0.0 109.326 -166.244 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 84.7 m -114.7 130.58 56.84 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.123 . . . . 0.0 108.305 176.914 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.513 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 30.5 p90 -121.79 158.74 28.17 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.564 1.165 . . . . 0.0 111.003 -176.744 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.421 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 15.9 ptpt -132.57 149.2 52.35 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.515 1.134 . . . . 0.0 109.436 170.452 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 91.6 mtp -110.89 138.38 47.36 Favored 'General case' 0 C--N 1.323 -0.572 0 O-C-N 124.487 1.117 . . . . 0.0 111.0 -177.148 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.416 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 96.2 m-85 -116.39 168.7 9.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.56 1.163 . . . . 0.0 110.94 172.659 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.405 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.2 mtt -116.64 141.5 48.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 110.986 165.205 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.0 mmm -47.62 -31.35 4.44 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.478 1.111 . . . . 0.0 110.968 -171.445 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.2 t -65.19 -67.26 0.45 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.133 . . . . 0.0 109.931 172.631 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.409 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 60.6 t0 -92.84 81.5 4.67 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.486 1.116 . . . . 0.0 109.324 -175.336 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.43 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.12 -20.07 52.85 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.558 1.161 . . . . 0.0 109.275 173.841 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 93.3 m -71.34 -44.56 64.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.424 1.077 . . . . 0.0 110.452 -171.364 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . 0.409 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 36.7 mm -125.62 124.93 25.0 Favored Pre-proline 0 C--N 1.327 -0.409 0 O-C-N 124.426 1.079 . . . . 0.0 109.267 -174.471 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . 0.421 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 70.4 Cg_endo -71.72 158.14 53.93 Favored 'Trans proline' 0 C--N 1.359 1.113 0 O-C-N 124.448 1.762 . . . . 0.0 111.089 178.322 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 32.8 m -116.51 -23.65 3.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.483 1.114 . . . . 0.0 109.269 -165.497 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 36.6 mtpt -144.78 144.94 31.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 178.756 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.4 mpp_? -139.31 151.75 46.67 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.577 1.173 . . . . 0.0 110.295 172.332 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -176.58 -170.03 38.67 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.435 1.084 . . . . 0.0 111.014 -176.034 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . 0.639 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 83.4 m -104.96 153.72 21.04 Favored 'General case' 0 C--N 1.325 -0.499 0 N-CA-C 108.268 -1.012 . . . . 0.0 108.268 -175.326 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.473 HD13 ' HD3' ' A' ' 43' ' ' PRO . 12.6 tt -159.46 162.44 1.32 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.541 0 O-C-N 124.515 1.134 . . . . 0.0 109.252 167.902 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.2 p-10 -89.1 -47.27 8.21 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.495 1.122 . . . . 0.0 109.316 179.358 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.7 t -114.32 129.79 69.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.649 1.218 . . . . 0.0 109.28 -179.04 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 44.6 t -69.78 122.91 87.43 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.478 1.111 . . . . 0.0 108.337 -173.706 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . 0.473 ' HD3' HD13 ' A' ' 39' ' ' ILE . 50.9 Cg_endo -70.6 137.86 33.93 Favored 'Trans proline' 0 C--N 1.358 1.054 0 O-C-N 124.503 1.791 . . . . 0.0 110.891 -178.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.21 157.98 36.66 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.464 1.103 . . . . 0.0 109.258 179.718 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 95.2 m-20 -73.38 142.57 47.0 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.427 1.079 . . . . 0.0 109.247 -174.208 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 95.9 p -108.58 175.23 5.54 Favored 'General case' 0 C--N 1.323 -0.556 0 O-C-N 124.594 1.184 . . . . 0.0 110.058 177.153 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.0 mt -75.09 -25.41 58.52 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 0.0 109.292 -176.409 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.0 mt -96.65 -49.42 5.11 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.53 1.144 . . . . 0.0 109.314 -172.403 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.4 m -124.47 145.64 31.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.423 1.077 . . . . 0.0 109.317 -175.03 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.416 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 87.0 tttt -103.57 145.82 29.46 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.59 1.181 . . . . 0.0 109.311 179.425 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.1 m-85 -117.29 125.16 50.63 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.625 1.203 . . . . 0.0 111.033 -178.908 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . 0.434 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 61.6 t -123.12 130.59 74.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.487 1.117 . . . . 0.0 109.337 172.836 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . 0.513 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 8.3 m -120.48 163.52 17.81 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.609 1.193 . . . . 0.0 108.275 -179.326 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.0 p -159.59 149.96 19.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 108.312 174.514 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 47.9 p-10 -105.0 33.34 3.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.6 1.188 . . . . 0.0 109.29 -161.097 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 72.7 p -134.58 171.42 14.35 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.525 1.141 . . . . 0.0 110.371 176.079 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 59.0 m-20 -78.36 136.25 37.64 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.503 1.127 . . . . 0.0 109.284 -171.604 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 74.8 mtm180 54.34 31.34 14.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.572 1.17 . . . . 0.0 110.311 171.877 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 29.2 p -86.48 -26.95 24.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.579 1.174 . . . . 0.0 108.291 -172.798 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . 0.592 ' OXT' ' OD1' ' A' ' 60' ' ' ASN . 51.5 p-10 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.606 1.191 . . . . 0.0 109.221 -176.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 36.7 mmt . . . . . 0 N--CA 1.453 -0.32 0 CA-C-O 120.515 0.198 . . . . 0.0 110.996 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 2.9 mm? -65.9 177.51 1.3 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.517 1.136 . . . . 0.0 109.303 -174.215 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 44.9 mmtm -123.77 138.35 54.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 0.0 109.37 178.302 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.72 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 76.4 m -121.44 152.27 39.29 Favored 'General case' 0 C--N 1.327 -0.397 0 O-C-N 124.408 1.068 . . . . 0.0 108.331 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 89.6 m-20 -78.9 149.58 32.37 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.45 1.094 . . . . 0.0 109.301 -174.433 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 66.6 mmtt -138.29 -84.91 0.28 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.431 1.082 . . . . 0.0 109.293 177.528 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 53.5 tp -85.39 137.52 32.88 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.479 1.112 . . . . 0.0 109.371 -179.549 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.456 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 34.6 m -67.81 153.55 94.98 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.511 1.132 . . . . 0.0 109.371 177.836 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . 0.456 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 97.1 Cg_endo -84.31 -42.53 0.52 Allowed 'Cis proline' 0 C--N 1.36 1.133 0 C-N-CA 120.989 -2.504 . . . . 0.0 110.955 1.514 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . 0.424 HD13 ' HA ' ' A' ' 9' ' ' ILE . 51.0 mm -115.83 -16.12 9.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.432 1.083 . . . . 0.0 109.321 -166.616 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . 0.4 ' C ' ' O ' ' A' ' 9' ' ' ILE . . . -43.05 133.9 3.64 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.41 1.069 . . . . 0.0 109.305 -172.906 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 52.4 p90 -135.25 161.52 35.14 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.484 1.115 . . . . 0.0 110.974 -172.428 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 94.2 mttt -123.89 155.32 38.3 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.383 1.052 . . . . 0.0 109.229 175.354 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 87.1 m -83.43 129.25 34.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 110.377 -175.549 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . 0.659 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 96.3 m -68.65 147.69 98.01 Favored Pre-proline 0 C--N 1.326 -0.431 0 O-C-N 124.398 1.061 . . . . 0.0 108.354 -178.207 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.422 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 97.1 Cg_endo -76.28 154.1 36.35 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.479 1.778 . . . . 0.0 111.003 179.384 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -56.5 134.97 54.49 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.578 1.174 . . . . 0.0 110.299 179.703 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.97 -19.14 55.75 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.562 1.164 . . . . 0.0 111.066 179.747 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.422 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 70.9 mmtt -104.01 149.16 25.41 Favored 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.541 0.789 . . . . 0.0 109.33 176.504 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.5 t-20 -135.06 -50.1 0.75 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.391 1.057 . . . . 0.0 109.275 -168.06 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 48.1 mt -86.62 156.01 20.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.43 1.081 . . . . 0.0 109.267 -166.307 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 98.6 m -113.59 128.27 56.37 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.37 1.044 . . . . 0.0 108.323 177.084 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.517 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 36.8 p90 -121.62 159.67 26.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.449 1.093 . . . . 0.0 110.919 -176.613 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.424 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 14.9 ptpt -130.02 149.99 51.49 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.452 1.095 . . . . 0.0 109.368 171.321 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 76.7 mtm -115.55 134.35 55.15 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.551 1.157 . . . . 0.0 111.02 -177.049 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.413 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 92.8 m-85 -111.02 168.91 9.13 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.564 1.165 . . . . 0.0 111.066 174.63 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.408 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.0 mtt -117.13 142.18 47.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.481 1.113 . . . . 0.0 111.071 164.9 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 91.5 mmm -47.77 -29.55 3.23 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.475 1.11 . . . . 0.0 111.004 -172.824 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.3 t -64.66 -66.56 0.53 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 110.054 173.384 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.412 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 63.1 t0 -96.61 83.68 3.53 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.43 1.081 . . . . 0.0 109.333 -175.678 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.498 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.51 -20.02 51.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 109.317 175.382 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.1 m -72.2 -45.03 62.02 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.417 1.073 . . . . 0.0 110.375 -172.5 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . 0.412 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 39.8 mm -125.24 126.1 25.17 Favored Pre-proline 0 C--N 1.326 -0.429 0 O-C-N 124.423 1.077 . . . . 0.0 109.354 -174.719 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . 0.424 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 74.2 Cg_endo -71.34 158.88 53.29 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.516 1.798 . . . . 0.0 110.973 177.941 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 22.5 m -111.07 -33.38 2.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.479 1.112 . . . . 0.0 109.254 -166.406 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 25.4 mtpt -149.22 147.79 28.82 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.493 1.121 . . . . 0.0 109.34 -179.914 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . 0.46 ' N ' ' HD3' ' A' ' 36' ' ' ARG . 1.3 mpp_? -135.01 170.54 15.74 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.434 1.084 . . . . 0.0 110.245 175.188 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 177.85 -165.89 35.77 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.549 1.156 . . . . 0.0 111.038 -179.66 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . 0.72 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 73.3 m -108.8 150.93 26.93 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 108.31 -0.996 . . . . 0.0 108.31 -175.37 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.474 HD13 ' HD3' ' A' ' 43' ' ' PRO . 14.1 tt -159.93 161.82 1.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.115 . . . . 0.0 109.211 169.847 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.9 p-10 -89.21 -47.23 8.21 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.483 1.114 . . . . 0.0 109.327 179.699 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 66.1 t -113.64 128.04 70.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 109.226 -178.281 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 49.0 t -69.78 122.78 87.0 Favored Pre-proline 0 C--N 1.324 -0.52 0 O-C-N 124.401 1.063 . . . . 0.0 108.276 -172.615 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . 0.474 ' HD3' HD13 ' A' ' 39' ' ' ILE . 55.2 Cg_endo -70.83 138.21 33.95 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.387 1.73 . . . . 0.0 111.013 -178.855 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.9 158.13 36.13 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.459 1.1 . . . . 0.0 109.262 -179.337 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 93.8 m-20 -73.31 142.14 47.14 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 0.0 109.342 -174.225 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 90.4 p -109.61 176.91 4.9 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.117 . . . . 0.0 110.001 179.729 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.3 mt -76.11 -25.92 55.89 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.519 1.137 . . . . 0.0 109.261 -176.266 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.3 mt -96.97 -48.89 5.24 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.412 1.07 . . . . 0.0 109.276 -172.624 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 28.4 m -125.01 148.02 29.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.476 1.11 . . . . 0.0 109.332 -174.559 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.413 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.6 tttt -107.79 145.48 33.5 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.533 1.145 . . . . 0.0 109.336 179.742 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.2 m-85 -117.13 126.51 52.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.454 1.096 . . . . 0.0 110.953 -177.235 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 60.3 t -125.56 128.32 72.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.669 1.23 . . . . 0.0 109.356 172.128 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . 0.517 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 11.7 m -117.81 161.63 19.41 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.484 1.115 . . . . 0.0 108.378 -177.939 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.8 p -160.02 149.8 18.13 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.463 1.102 . . . . 0.0 108.265 176.025 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.6 p-10 -105.87 31.92 4.72 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.564 1.165 . . . . 0.0 109.376 -158.571 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 71.6 p -135.11 172.56 12.84 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.422 1.076 . . . . 0.0 110.367 177.746 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 49.8 m-20 -76.93 136.83 38.81 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.465 1.103 . . . . 0.0 109.293 -172.437 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 74.5 mtm180 52.87 30.86 9.76 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.52 1.137 . . . . 0.0 110.318 171.48 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 25.9 p -84.63 -26.7 27.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.574 1.171 . . . . 0.0 108.354 -173.186 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . 0.686 ' OXT' ' OD1' ' A' ' 60' ' ' ASN . 51.4 p30 . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.603 1.19 . . . . 0.0 109.324 -179.852 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 0' ' ' MET . . . . . 0.406 ' SD ' ' HA ' ' A' ' 16' ' ' GLU . 71.1 mtm . . . . . 0 N--CA 1.453 -0.275 0 CA-C-O 120.455 0.169 . . . . 0.0 110.91 . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . 0.436 HD12 ' HA ' ' A' ' 19' ' ' ASN . 92.2 mt -70.12 176.93 3.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.54 1.15 . . . . 0.0 109.375 -176.661 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 43.0 mttp -141.38 140.44 33.69 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.478 1.111 . . . . 0.0 109.293 -174.154 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.646 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 71.5 m -127.82 160.88 30.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.517 1.136 . . . . 0.0 108.272 175.786 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . 0.524 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 97.4 m-20 -81.76 160.77 23.51 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.377 1.048 . . . . 0.0 109.335 -169.762 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 70.3 mmtt -136.34 -84.62 0.36 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.518 1.136 . . . . 0.0 109.338 176.428 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 51.9 tp -89.59 135.45 33.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.6 1.188 . . . . 0.0 109.189 179.487 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.488 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 33.3 m -61.14 153.43 67.1 Favored Pre-proline 0 C--N 1.326 -0.436 0 O-C-N 124.437 1.085 . . . . 0.0 109.317 176.196 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . 0.488 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 91.2 Cg_endo -84.4 -44.2 0.39 Allowed 'Cis proline' 0 C--N 1.359 1.114 0 C-N-CA 120.955 -2.519 . . . . 0.0 110.963 2.694 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . 0.447 ' O ' ' C ' ' A' ' 10' ' ' ALA . 49.3 mm -114.47 -22.3 4.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 109.2 -164.85 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . 0.447 ' C ' ' O ' ' A' ' 9' ' ' ILE . . . -40.43 133.85 1.81 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.458 1.099 . . . . 0.0 109.356 -170.839 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 41.7 p90 -141.11 160.31 40.37 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.451 1.095 . . . . 0.0 110.983 -172.1 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 95.0 mttt -127.3 158.56 36.89 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.455 1.097 . . . . 0.0 109.302 179.152 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 90.5 m -82.46 130.26 35.07 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.602 1.189 . . . . 0.0 110.385 -177.515 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . 0.646 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 92.7 m -69.31 150.79 97.11 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 0.0 108.22 -175.601 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.439 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 92.3 Cg_endo -71.21 155.83 60.25 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.456 1.766 . . . . 0.0 110.894 174.582 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . 0.406 ' HA ' ' SD ' ' A' ' 0' ' ' MET . 88.8 tt0 -57.49 132.97 54.75 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.552 1.158 . . . . 0.0 110.463 -179.464 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 96.97 -16.86 60.26 Favored Glycine 0 CA--C 1.528 0.884 0 O-C-N 124.489 1.118 . . . . 0.0 110.957 176.715 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.439 ' HG2' ' HG2' ' A' ' 15' ' ' PRO . 2.9 mptp? -94.16 148.21 22.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.424 0.72 . . . . 0.0 109.249 176.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . 0.436 ' HA ' HD12 ' A' ' 1' ' ' LEU . 19.2 t-20 -135.9 -47.28 0.66 Allowed 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.503 1.127 . . . . 0.0 109.239 -169.105 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 43.6 mt -86.9 154.32 20.93 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.572 1.17 . . . . 0.0 109.287 -167.17 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 0.49 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 96.9 m -111.03 128.31 55.82 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.523 1.14 . . . . 0.0 108.298 175.921 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.479 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 28.6 p90 -122.62 159.26 28.22 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.519 1.137 . . . . 0.0 111.038 -176.063 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 17.9 ptpt -134.01 145.27 49.31 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.459 1.099 . . . . 0.0 109.313 171.685 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 77.1 mtm -109.27 138.77 45.12 Favored 'General case' 0 C--N 1.327 -0.413 0 O-C-N 124.447 1.092 . . . . 0.0 110.945 -179.101 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.451 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 78.5 m-85 -113.33 170.69 8.04 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.468 1.105 . . . . 0.0 110.98 173.361 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 65.6 mtt -117.36 146.54 43.32 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.388 1.055 . . . . 0.0 111.075 170.698 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 93.2 mmm -53.85 -22.73 10.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.408 1.068 . . . . 0.0 111.023 175.896 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 46.7 t -68.59 -69.04 0.35 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 109.965 168.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.476 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 67.4 t0 -104.69 92.34 4.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.406 1.066 . . . . 0.0 109.282 -174.442 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.412 ' HA ' HD13 ' A' ' 30' ' ' LEU . 2.5 mm? -79.76 -28.55 40.4 Favored 'General case' 0 C--N 1.327 -0.4 0 O-C-N 124.54 1.15 . . . . 0.0 109.305 175.534 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 98.0 m -67.06 -41.8 85.81 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.368 1.043 . . . . 0.0 110.345 -169.893 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . 0.476 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 37.9 mm -125.13 126.51 25.19 Favored Pre-proline 0 C--N 1.322 -0.588 0 O-C-N 124.43 1.081 . . . . 0.0 109.346 -174.497 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 60.5 Cg_endo -70.25 158.26 56.86 Favored 'Trans proline' 0 C--N 1.361 1.193 0 O-C-N 124.442 1.759 . . . . 0.0 111.038 178.723 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 25.1 m -114.2 -30.03 2.16 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.409 0 O-C-N 124.525 1.141 . . . . 0.0 109.236 -165.328 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 38.0 mtpt -145.32 146.59 31.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 109.325 -178.125 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.4 mpp_? -138.5 154.46 48.8 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.394 1.059 . . . . 0.0 110.403 177.082 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -173.35 -173.69 39.84 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.528 1.142 . . . . 0.0 111.016 -175.008 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . 0.614 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 35.6 m -105.86 154.79 20.06 Favored 'General case' 0 C--N 1.325 -0.494 0 N-CA-C 108.355 -0.98 . . . . 0.0 108.355 178.66 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.482 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.4 tt -159.15 161.74 1.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.441 1.088 . . . . 0.0 109.28 169.765 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 24.2 p-10 -88.78 -47.79 7.96 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.607 1.192 . . . . 0.0 109.272 -179.292 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.4 t -114.3 128.96 71.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.587 1.179 . . . . 0.0 109.258 -178.761 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.8 t -69.79 121.18 81.77 Favored Pre-proline 0 C--N 1.324 -0.52 0 O-C-N 124.524 1.14 . . . . 0.0 108.268 -173.555 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . 0.482 ' HD3' HD13 ' A' ' 39' ' ' ILE . 56.4 Cg_endo -71.39 139.51 34.91 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.537 1.809 . . . . 0.0 110.979 -179.201 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.47 160.02 33.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.395 1.06 . . . . 0.0 109.361 178.773 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.9 m-20 -72.04 143.35 49.15 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.598 1.186 . . . . 0.0 109.379 -174.357 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 94.1 p -108.54 174.6 5.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.444 1.09 . . . . 0.0 110.019 177.41 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -75.95 -25.05 55.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.446 1.091 . . . . 0.0 109.315 -177.527 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.3 mt -94.92 -50.93 4.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.132 . . . . 0.0 109.24 -172.897 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.4 m -125.01 147.23 29.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.431 1.082 . . . . 0.0 109.353 -175.024 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.451 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 87.0 tttt -101.39 144.7 29.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.575 1.172 . . . . 0.0 109.365 179.324 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 96.8 m-85 -115.79 125.07 52.25 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 0.0 110.976 -178.354 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 57.6 t -125.14 129.8 73.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.549 1.155 . . . . 0.0 109.405 172.215 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . 0.479 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 6.5 m -119.16 162.22 19.01 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.564 1.165 . . . . 0.0 108.328 -179.694 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.9 p -160.05 149.93 18.19 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.382 1.051 . . . . 0.0 108.332 174.908 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.5 p-10 -105.01 36.1 2.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.542 1.152 . . . . 0.0 109.368 -157.516 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 56' ' ' THR . . . . . 0.445 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 35.8 p -138.29 169.99 16.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.121 . . . . 0.0 110.452 174.22 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 42.0 m-20 -78.52 140.33 38.56 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.631 1.207 . . . . 0.0 109.408 -171.286 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 29.7 mtt180 50.96 31.8 6.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 110.342 176.276 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.49 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 31.3 p -80.88 -27.64 36.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.423 1.077 . . . . 0.0 108.35 -174.055 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . 0.524 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 41.7 p30 . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.585 1.178 . . . . 0.0 109.215 178.66 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 0' ' ' MET . . . . . 0.471 ' HG3' ' HA ' ' A' ' 16' ' ' GLU . 97.0 mmm . . . . . 0 N--CA 1.452 -0.365 0 CA-C-O 120.483 0.183 . . . . 0.0 111.009 . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 85.8 mt -70.25 179.87 2.25 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.455 1.097 . . . . 0.0 109.33 179.165 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 50.0 mttp -132.38 140.09 48.35 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.515 1.134 . . . . 0.0 109.242 -174.084 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.635 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 78.0 m -123.1 158.4 30.75 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.387 1.054 . . . . 0.0 108.216 173.297 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . 0.613 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 97.0 m-20 -84.23 158.89 21.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.565 1.166 . . . . 0.0 109.392 -176.568 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 63.4 mmtt -136.15 -85.0 0.36 Allowed 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.54 1.15 . . . . 0.0 109.413 178.664 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 52.5 tp -90.81 134.87 34.11 Favored 'General case' 0 C--N 1.327 -0.404 0 O-C-N 124.466 1.104 . . . . 0.0 109.303 179.675 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.484 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.2 m -61.28 153.6 67.27 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.463 1.102 . . . . 0.0 109.234 176.53 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . 0.484 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 87.8 Cg_endo -84.42 -42.06 0.55 Allowed 'Cis proline' 0 C--N 1.36 1.181 0 C-N-CA 120.99 -2.504 . . . . 0.0 111.026 2.539 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . 0.438 ' O ' ' C ' ' A' ' 10' ' ' ALA . 51.0 mm -115.46 -22.6 4.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.466 1.104 . . . . 0.0 109.365 -164.972 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . 0.438 ' C ' ' O ' ' A' ' 9' ' ' ILE . . . -41.1 133.43 2.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.147 . . . . 0.0 109.298 -170.451 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 49.0 p90 -140.75 161.59 37.42 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.434 1.084 . . . . 0.0 110.933 -172.232 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 95.8 mttt -128.39 157.4 41.14 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.623 1.202 . . . . 0.0 109.278 177.91 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 92.9 m -82.74 128.77 34.69 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.508 1.13 . . . . 0.0 110.386 -176.941 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . 0.617 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 87.2 m -69.18 149.69 97.51 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 108.273 -177.064 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.402 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 81.5 Cg_endo -71.16 156.06 60.11 Favored 'Trans proline' 0 C--N 1.359 1.109 0 O-C-N 124.646 1.866 . . . . 0.0 110.907 175.249 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . 0.471 ' HA ' ' HG3' ' A' ' 0' ' ' MET . 88.9 tt0 -57.37 135.25 56.52 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.512 1.133 . . . . 0.0 110.272 178.887 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 98.0 -21.44 46.04 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.477 1.111 . . . . 0.0 111.068 177.527 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.776 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -91.78 154.73 18.74 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.544 0.791 . . . . 0.0 109.288 176.924 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 18.0 t-20 -150.1 -34.74 0.17 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.646 1.216 . . . . 0.0 109.321 -167.487 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 25.9 mt -90.41 151.46 21.41 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 109.272 -176.532 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 0.473 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 79.7 m -113.8 127.91 56.2 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 108.284 173.252 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.522 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 31.1 p90 -120.96 160.11 24.2 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.496 1.123 . . . . 0.0 110.957 -175.709 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.42 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 14.4 ptpt -133.85 148.2 51.26 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.519 1.137 . . . . 0.0 109.34 172.018 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 78.3 mtm -112.04 137.19 50.41 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.365 1.04 . . . . 0.0 111.014 -178.304 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.412 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 77.4 m-85 -112.48 170.03 8.46 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.391 1.057 . . . . 0.0 111.01 173.084 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.419 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.9 mtt -115.7 141.66 47.78 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 0.0 111.01 164.622 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.7 mmm -49.23 -28.13 4.31 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.448 1.092 . . . . 0.0 111.049 -172.918 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.3 t -61.23 -76.31 0.06 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.578 1.173 . . . . 0.0 109.998 169.751 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.465 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 63.6 t0 -90.48 85.28 6.1 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.448 1.093 . . . . 0.0 109.309 -175.138 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.495 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -77.9 -20.57 52.65 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.466 1.104 . . . . 0.0 109.32 174.955 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.6 m -71.03 -44.03 66.69 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.466 1.103 . . . . 0.0 110.378 -172.116 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . 0.465 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 37.5 mm -125.47 126.1 25.06 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 109.286 -174.296 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . 0.42 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 63.7 Cg_endo -71.09 159.53 52.0 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.513 1.796 . . . . 0.0 110.985 178.794 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 21.7 m -112.4 -30.1 2.27 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.558 0 O-C-N 124.512 1.132 . . . . 0.0 109.318 -166.899 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 33.2 mtpt -148.24 149.27 31.59 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.514 1.134 . . . . 0.0 109.246 179.879 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . 0.402 ' HD3' ' N ' ' A' ' 36' ' ' ARG . 1.5 mpp_? -138.54 158.27 44.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.544 1.152 . . . . 0.0 110.326 176.301 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -173.53 -171.54 38.16 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.68 1.238 . . . . 0.0 111.001 -176.061 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . 0.635 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 57.5 m -108.49 153.13 23.78 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.359 -0.978 . . . . 0.0 108.359 -178.112 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.491 HD13 ' HD3' ' A' ' 43' ' ' PRO . 12.8 tt -160.03 162.51 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.424 1.077 . . . . 0.0 109.339 171.193 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 24.9 p-10 -89.75 -47.6 7.81 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.507 1.129 . . . . 0.0 109.296 178.888 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 66.3 t -113.56 127.41 70.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.524 1.14 . . . . 0.0 109.394 -177.828 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . 0.413 ' HA ' ' HG ' ' A' ' 53' ' ' CYS . 48.9 t -69.91 122.27 85.47 Favored Pre-proline 0 C--N 1.324 -0.543 0 O-C-N 124.466 1.104 . . . . 0.0 108.314 -172.918 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . 0.491 ' HD3' HD13 ' A' ' 39' ' ' ILE . 55.6 Cg_endo -70.79 139.33 36.42 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.576 1.829 . . . . 0.0 110.995 -179.62 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.69 159.9 33.61 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.442 1.089 . . . . 0.0 109.208 -179.88 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.7 m-20 -72.86 143.64 47.72 Favored 'General case' 0 C--N 1.328 -0.368 0 O-C-N 124.488 1.118 . . . . 0.0 109.346 -174.714 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 92.4 p -109.32 176.06 5.22 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.457 1.098 . . . . 0.0 109.955 177.283 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.14 -25.64 55.52 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.604 1.19 . . . . 0.0 109.265 -176.415 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.0 mt -96.83 -49.15 5.17 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.607 1.192 . . . . 0.0 109.287 -172.294 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.3 m -124.97 146.79 30.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.466 1.104 . . . . 0.0 109.378 -174.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.412 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.7 tttt -103.69 145.01 30.7 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.507 1.129 . . . . 0.0 109.353 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 96.9 m-85 -116.31 124.94 51.39 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.459 1.099 . . . . 0.0 110.968 -177.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 61.5 t -125.01 129.75 73.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.549 1.156 . . . . 0.0 109.348 173.373 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . 0.522 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 6.1 m -120.21 162.44 19.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.534 1.146 . . . . 0.0 108.18 -179.503 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.3 p -157.24 149.64 22.99 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.601 1.188 . . . . 0.0 108.25 173.49 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.0 p-10 -104.98 33.52 3.6 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.564 1.165 . . . . 0.0 109.236 -157.079 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 74.4 p -135.14 172.21 13.34 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.458 1.098 . . . . 0.0 110.37 174.125 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 39.5 m-20 -74.91 137.37 41.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 109.174 -173.754 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 53.8 mtm180 52.69 31.23 9.95 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.492 1.12 . . . . 0.0 110.303 170.356 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.473 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 28.1 p -84.0 -22.59 31.31 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.441 1.088 . . . . 0.0 108.244 -173.164 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . 0.613 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 51.3 p30 . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.578 1.173 . . . . 0.0 109.338 176.7 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 0' ' ' MET . . . . . 0.408 ' SD ' ' HA ' ' A' ' 16' ' ' GLU . 64.8 mtm . . . . . 0 N--CA 1.452 -0.357 0 CA-C-O 120.483 0.183 . . . . 0.0 111.016 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . 0.405 HD12 ' HA ' ' A' ' 19' ' ' ASN . 75.4 mt -72.29 177.64 4.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.545 1.153 . . . . 0.0 109.244 -174.145 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.405 ' O ' ' SG ' ' A' ' 21' ' ' CYS . 30.2 mmtp -130.23 141.24 50.65 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.542 1.151 . . . . 0.0 109.26 -178.452 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.656 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 74.7 m -126.76 154.65 43.93 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.497 1.123 . . . . 0.0 108.366 171.193 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . 0.419 ' HB2' ' OXT' ' A' ' 60' ' ' ASN . 91.2 m-20 -80.02 154.17 28.35 Favored 'General case' 0 C--N 1.327 -0.373 0 O-C-N 124.434 1.084 . . . . 0.0 109.219 -175.059 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 24.6 mmmt -139.08 -83.19 0.28 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.345 -177.808 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 56.5 tp -89.02 133.47 34.33 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.517 1.135 . . . . 0.0 109.332 -179.458 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.468 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.4 m -63.4 152.98 83.98 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 0.0 109.314 177.543 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . 0.468 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 89.9 Cg_endo -84.13 -41.33 0.64 Allowed 'Cis proline' 0 C--N 1.361 1.227 0 C-N-CA 120.958 -2.518 . . . . 0.0 111.133 2.228 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . 0.426 ' O ' ' C ' ' A' ' 10' ' ' ALA . 51.1 mm -115.43 -22.87 4.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.566 1.166 . . . . 0.0 109.26 -166.533 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . 0.426 ' C ' ' O ' ' A' ' 9' ' ' ILE . . . -41.48 134.81 2.23 Favored 'General case' 0 C--N 1.322 -0.591 0 O-C-N 124.64 1.213 . . . . 0.0 109.213 -170.204 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 48.6 p90 -138.1 161.48 36.67 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.583 1.177 . . . . 0.0 111.033 -172.241 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 94.0 mttt -126.07 157.83 36.97 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.497 1.123 . . . . 0.0 109.274 179.193 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 87.0 m -81.67 129.89 34.86 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.569 1.168 . . . . 0.0 110.459 -179.222 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . 0.651 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 90.1 m -69.05 146.34 97.13 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.453 1.096 . . . . 0.0 108.305 -175.949 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.41 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 87.6 Cg_endo -75.94 156.05 38.78 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.448 1.762 . . . . 0.0 110.894 177.668 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . 0.408 ' HA ' ' SD ' ' A' ' 0' ' ' MET . 88.9 tt0 -56.94 134.5 55.64 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.392 1.058 . . . . 0.0 110.43 -176.966 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 96.05 -11.8 67.38 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.462 1.101 . . . . 0.0 110.958 176.067 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.41 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 70.5 mmtt -103.7 148.48 26.0 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.49 0.759 . . . . 0.0 109.224 176.269 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . 0.405 ' HA ' HD12 ' A' ' 1' ' ' LEU . 20.3 t-20 -135.07 -50.79 0.76 Allowed 'General case' 0 C--N 1.327 -0.401 0 O-C-N 124.46 1.1 . . . . 0.0 109.246 -168.839 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 39.8 mt -85.89 155.52 20.91 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.618 1.199 . . . . 0.0 109.263 -166.923 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 0.5 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 90.6 m -111.9 126.31 54.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 0.0 108.287 177.643 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.512 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 31.3 p90 -121.16 159.12 26.49 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.458 1.098 . . . . 0.0 110.867 -176.34 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.421 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 15.1 ptpt -132.2 149.83 52.29 Favored 'General case' 0 C--N 1.327 -0.383 0 O-C-N 124.417 1.073 . . . . 0.0 109.197 173.472 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 77.9 mtm -115.18 134.6 55.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 111.039 -177.64 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.422 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 78.0 m-85 -110.75 169.91 8.44 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.558 1.161 . . . . 0.0 111.029 173.363 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.403 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.2 mtt -114.22 142.5 46.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.33 1.019 . . . . 0.0 110.961 163.045 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 90.0 mmm -48.74 -28.36 3.57 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.956 -173.022 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.2 t -62.36 -76.66 0.06 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.479 1.112 . . . . 0.0 109.93 170.005 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.457 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 61.2 t0 -87.81 83.4 7.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 0.0 109.24 -174.923 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.491 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -77.66 -20.19 54.15 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.477 1.111 . . . . 0.0 109.364 174.691 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 93.0 m -71.3 -44.93 64.23 Favored 'General case' 0 C--N 1.323 -0.561 0 O-C-N 124.609 1.193 . . . . 0.0 110.452 -172.459 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . 0.457 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 36.6 mm -125.74 126.43 24.92 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.581 1.175 . . . . 0.0 109.216 -174.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . 0.421 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 68.2 Cg_endo -71.22 159.54 51.67 Favored 'Trans proline' 0 C--N 1.362 1.24 0 O-C-N 124.462 1.769 . . . . 0.0 110.963 178.31 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 23.2 m -112.06 -33.13 2.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.461 1.1 . . . . 0.0 109.29 -166.438 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 35.6 mtpt -149.46 146.75 27.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.389 1.056 . . . . 0.0 109.209 179.388 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . 0.416 ' HB3' ' ND2' ' A' ' 60' ' ' ASN . 0.4 OUTLIER -133.81 171.55 14.0 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 110.329 176.061 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 179.0 -169.44 40.8 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.577 1.173 . . . . 0.0 110.935 -179.716 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . 0.656 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 83.9 m -104.48 151.57 23.4 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 108.358 -0.978 . . . . 0.0 108.358 -179.374 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.461 HD13 ' HD3' ' A' ' 43' ' ' PRO . 14.0 tt -159.6 161.54 1.51 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.583 1.177 . . . . 0.0 109.272 169.096 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 24.6 p-10 -89.25 -47.46 8.04 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.334 1.021 . . . . 0.0 109.287 179.783 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 67.9 t -112.92 127.71 70.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.11 . . . . 0.0 109.254 -177.448 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . 0.4 ' HA ' ' HG ' ' A' ' 53' ' ' CYS . 48.9 t -69.82 121.4 82.52 Favored Pre-proline 0 C--N 1.326 -0.43 0 O-C-N 124.485 1.116 . . . . 0.0 108.284 -172.929 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . 0.461 ' HD3' HD13 ' A' ' 39' ' ' ILE . 50.3 Cg_endo -70.06 138.15 36.21 Favored 'Trans proline' 0 C--N 1.358 1.073 0 O-C-N 124.465 1.771 . . . . 0.0 110.971 -179.356 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.49 159.13 34.84 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.519 1.137 . . . . 0.0 109.379 179.479 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.7 m-20 -72.28 142.27 48.89 Favored 'General case' 0 C--N 1.323 -0.565 0 O-C-N 124.447 1.092 . . . . 0.0 109.472 -174.295 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 92.4 p -108.65 175.58 5.42 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.373 1.045 . . . . 0.0 110.022 177.719 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.1 mt -75.57 -24.8 56.67 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.579 1.174 . . . . 0.0 109.354 -176.505 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.1 mt -97.17 -49.57 4.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.618 1.199 . . . . 0.0 109.406 -172.577 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.1 m -124.96 146.51 30.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.444 1.09 . . . . 0.0 109.267 -174.34 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.422 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 87.0 tttt -103.66 145.49 29.98 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.449 1.093 . . . . 0.0 109.313 179.701 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 97.5 m-85 -117.12 125.59 51.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.439 1.087 . . . . 0.0 110.961 -177.832 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 60.3 t -125.48 131.13 72.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.54 0 O-C-N 124.542 1.151 . . . . 0.0 109.347 172.333 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . 0.512 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 8.1 m -120.4 161.58 20.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.136 . . . . 0.0 108.382 -178.78 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.5 p -158.23 149.56 21.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.117 . . . . 0.0 108.416 174.729 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 48.4 p-10 -105.07 35.17 2.9 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.538 1.149 . . . . 0.0 109.278 -159.127 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 63.1 p -135.19 171.56 14.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.546 1.154 . . . . 0.0 110.324 173.198 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 49.5 m-20 -76.22 135.73 39.7 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.543 1.152 . . . . 0.0 109.315 -171.935 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 75.6 mtm180 52.76 31.97 11.38 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.575 1.172 . . . . 0.0 110.28 172.095 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.5 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 28.4 p -84.23 -24.97 29.8 Favored 'General case' 0 C--N 1.326 -0.413 0 O-C-N 124.348 1.03 . . . . 0.0 108.305 -173.951 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . 0.634 ' OXT' ' OD1' ' A' ' 60' ' ' ASN . 48.4 p30 . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.442 1.088 . . . . 0.0 109.278 -177.928 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 4.7 mpp? . . . . . 0 N--CA 1.452 -0.328 0 CA-C-O 120.46 0.171 . . . . 0.0 111.005 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 88.8 mt -78.76 -178.91 6.21 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.586 1.179 . . . . 0.0 109.314 -173.273 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 92.7 mttt -129.77 137.16 50.38 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.523 1.139 . . . . 0.0 109.291 -177.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.825 ' HG ' ' HA ' ' A' ' 38' ' ' CYS . 80.3 m -124.64 154.34 40.89 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.586 1.179 . . . . 0.0 108.322 174.63 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . 0.564 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 98.4 m-20 -80.78 160.43 24.87 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.483 1.114 . . . . 0.0 109.299 -173.095 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . 0.41 ' HG2' ' HG ' ' A' ' 6' ' ' LEU . 38.1 ttpt -137.69 -84.34 0.31 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.568 1.167 . . . . 0.0 109.347 178.029 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . 0.41 ' HG ' ' HG2' ' A' ' 5' ' ' LYS . 91.7 mt -99.76 150.49 22.27 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.502 1.126 . . . . 0.0 109.297 179.174 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.479 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 34.5 m -71.18 154.13 94.04 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.121 . . . . 0.0 109.279 175.176 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . 0.479 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 98.4 Cg_endo -84.1 -42.21 0.56 Allowed 'Cis proline' 0 C--N 1.359 1.114 0 C-N-CA 121.065 -2.473 . . . . 0.0 110.989 1.213 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . 0.406 HD11 ' HA ' ' A' ' 9' ' ' ILE . 51.1 mm -115.57 -16.21 9.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.43 0 O-C-N 124.427 1.079 . . . . 0.0 109.202 -166.166 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -42.84 131.72 4.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.453 1.095 . . . . 0.0 109.326 -173.696 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 51.7 p90 -138.83 163.59 31.85 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.523 1.139 . . . . 0.0 110.969 -173.593 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 53.3 mtpt -112.98 149.63 33.0 Favored 'General case' 0 C--N 1.323 -0.557 0 O-C-N 124.533 1.145 . . . . 0.0 109.323 172.153 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 97.1 m -84.69 122.59 29.31 Favored 'General case' 0 N--CA 1.451 -0.412 0 O-C-N 124.465 1.103 . . . . 0.0 110.346 175.613 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . 0.585 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 82.5 m -69.3 140.22 90.23 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 108.22 -173.291 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.419 ' CG ' ' HD2' ' A' ' 18' ' ' LYS . 94.7 Cg_endo -75.71 155.05 39.62 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.628 1.857 . . . . 0.0 111.008 173.865 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -57.04 135.61 56.31 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.445 1.09 . . . . 0.0 110.295 175.941 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 102.35 -22.49 37.49 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.479 1.112 . . . . 0.0 110.94 -178.969 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.419 ' HD2' ' CG ' ' A' ' 15' ' ' PRO . 84.0 mttt -99.95 154.75 18.13 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.481 0.753 . . . . 0.0 109.341 173.774 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 18.7 t-20 -154.98 -30.1 0.1 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.531 1.145 . . . . 0.0 109.446 -168.927 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 45.2 mt -90.84 152.19 20.86 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.481 1.113 . . . . 0.0 109.297 -177.155 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 0.525 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 92.5 m -114.68 133.16 56.08 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.676 1.235 . . . . 0.0 108.268 173.302 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.423 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 20.8 p90 -120.94 155.72 33.63 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.458 1.098 . . . . 0.0 111.046 -174.673 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 15.9 ptpt -132.75 147.33 52.32 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.373 1.046 . . . . 0.0 109.242 168.137 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 84.9 mtp -113.44 138.75 49.64 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.575 1.172 . . . . 0.0 110.985 -177.492 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.43 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 95.5 m-85 -115.68 166.6 11.75 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.589 1.181 . . . . 0.0 110.917 174.083 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.418 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.8 mtt -116.25 142.11 47.26 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.419 1.074 . . . . 0.0 110.956 165.146 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.6 mmm -47.5 -29.93 3.11 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.446 1.091 . . . . 0.0 111.0 -172.835 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.2 t -62.48 -76.21 0.06 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 110.021 170.552 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.425 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 62.2 t0 -88.12 83.95 6.95 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.569 1.168 . . . . 0.0 109.23 -174.494 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.431 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.12 -20.05 52.89 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.625 1.203 . . . . 0.0 109.21 174.561 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.0 m -72.03 -45.13 62.03 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.477 1.11 . . . . 0.0 110.415 -171.547 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . 0.425 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 39.2 mm -125.36 125.07 25.17 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.537 1.148 . . . . 0.0 109.377 -174.557 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 71.4 Cg_endo -71.95 157.19 55.25 Favored 'Trans proline' 0 C--N 1.358 1.068 0 O-C-N 124.502 1.79 . . . . 0.0 110.832 178.466 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 34.7 m -117.11 -21.96 4.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.469 1.106 . . . . 0.0 109.361 -165.179 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 46.4 mtpt -141.35 138.44 33.07 Favored 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.441 1.088 . . . . 0.0 109.236 -179.845 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -139.98 151.29 45.39 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.566 1.166 . . . . 0.0 110.215 175.078 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -179.38 -164.89 32.66 Favored Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.607 1.192 . . . . 0.0 110.929 -178.185 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . 0.825 ' HA ' ' HG ' ' A' ' 3' ' ' CYS . 40.0 m -101.75 154.8 18.57 Favored 'General case' 0 C--N 1.326 -0.422 0 N-CA-C 108.305 -0.998 . . . . 0.0 108.305 -177.306 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.515 HD13 ' HD3' ' A' ' 43' ' ' PRO . 12.2 tt -159.8 161.27 1.55 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.326 168.543 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 23.3 p-10 -90.04 -50.44 6.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.565 1.166 . . . . 0.0 109.382 178.688 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.3 t -115.32 127.76 72.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.531 1.144 . . . . 0.0 109.371 -176.896 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.9 t -70.11 124.08 90.04 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.389 1.056 . . . . 0.0 108.314 -175.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . 0.515 ' HD3' HD13 ' A' ' 39' ' ' ILE . 73.6 Cg_endo -77.42 143.3 21.81 Favored 'Trans proline' 0 C--N 1.361 1.231 0 O-C-N 124.423 1.749 . . . . 0.0 111.046 -178.178 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -68.97 158.79 34.0 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.451 1.094 . . . . 0.0 109.251 179.91 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 94.8 m-20 -74.6 145.45 43.3 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.595 1.185 . . . . 0.0 109.313 -173.83 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 86.5 p -109.98 176.65 4.98 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.47 1.106 . . . . 0.0 109.969 177.784 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.29 -27.22 56.53 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.464 1.103 . . . . 0.0 109.312 -176.38 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.8 mt -95.48 -48.3 5.9 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.429 1.081 . . . . 0.0 109.25 -172.137 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 28.7 m -124.54 146.6 29.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.147 . . . . 0.0 109.37 -175.793 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.43 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.7 tttt -103.83 145.04 30.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.266 178.109 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 97.8 m-85 -116.3 127.43 54.7 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.508 1.13 . . . . 0.0 110.891 -178.158 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . 0.423 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 61.5 t -124.56 133.71 68.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.462 1.101 . . . . 0.0 109.303 172.589 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . 0.406 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 7.5 m -121.42 162.93 19.56 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.462 1.101 . . . . 0.0 108.365 176.726 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.4 p -160.03 149.92 18.22 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.121 . . . . 0.0 108.312 173.551 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.8 p-10 -104.86 32.04 4.41 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.504 1.128 . . . . 0.0 109.367 -156.57 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 74.6 p -135.18 173.02 12.19 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.519 1.137 . . . . 0.0 110.331 175.762 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 41.1 m-20 -75.97 136.78 40.02 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.415 1.072 . . . . 0.0 109.331 -171.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 76.7 mtm180 50.03 32.35 5.67 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.448 1.093 . . . . 0.0 110.256 172.311 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.525 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 27.4 p -82.44 -21.78 35.53 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.522 1.139 . . . . 0.0 108.337 -175.027 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . 0.564 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 43.7 p30 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.392 1.058 . . . . 0.0 109.296 175.289 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 67.6 mtm . . . . . 0 N--CA 1.452 -0.331 0 CA-C-O 120.536 0.208 . . . . 0.0 110.977 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 5.7 mp -69.04 178.61 2.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.522 1.139 . . . . 0.0 109.37 -167.575 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 24.9 mmtp -124.75 141.22 52.26 Favored 'General case' 0 C--N 1.322 -0.599 0 O-C-N 124.538 1.149 . . . . 0.0 109.33 176.434 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.677 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 62.7 m -121.57 149.36 43.25 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.42 1.075 . . . . 0.0 108.325 176.507 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . 0.584 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 97.9 m-20 -80.88 148.79 29.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.454 1.096 . . . . 0.0 109.349 -176.422 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 26.8 mmmt -137.74 -83.78 0.32 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.268 -174.635 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 53.9 tp -85.72 135.2 33.85 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.413 1.071 . . . . 0.0 109.244 179.188 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.491 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.2 m -64.49 154.11 85.02 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.362 1.039 . . . . 0.0 109.287 178.139 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . 0.491 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 96.0 Cg_endo -84.54 -42.73 0.49 Allowed 'Cis proline' 0 C--N 1.361 1.206 0 C-N-CA 120.943 -2.524 . . . . 0.0 110.955 1.462 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . 0.418 ' HA ' HD12 ' A' ' 9' ' ' ILE . 50.9 mm -116.97 -15.53 9.3 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.555 0 O-C-N 124.493 1.121 . . . . 0.0 109.339 -166.48 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -44.27 134.45 4.96 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.458 1.099 . . . . 0.0 109.335 -173.431 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 52.1 p90 -136.65 161.95 34.5 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.476 1.11 . . . . 0.0 110.988 -175.759 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 97.0 mttt -123.33 154.49 38.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.57 1.169 . . . . 0.0 109.328 177.551 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 93.6 m -82.75 129.54 34.99 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.448 1.092 . . . . 0.0 110.352 -177.841 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . 0.611 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 86.6 m -69.19 142.27 92.54 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 108.303 -175.432 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 88.0 Cg_endo -76.84 155.44 34.57 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.482 1.78 . . . . 0.0 110.905 177.901 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.31 135.93 56.52 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.498 1.123 . . . . 0.0 110.276 176.947 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 100.08 -28.01 17.64 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.528 1.143 . . . . 0.0 111.003 -176.932 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 83.4 mttt -100.39 155.42 17.82 Favored 'General case' 0 C--N 1.323 -0.562 0 O-C-N 124.539 0.788 . . . . 0.0 109.288 171.771 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 43.3 t30 -150.55 -34.56 0.16 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.548 1.155 . . . . 0.0 109.256 -172.371 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 49.8 mt -90.28 155.66 18.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.395 1.06 . . . . 0.0 109.427 -171.561 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 88.4 m -111.75 127.92 55.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.397 1.061 . . . . 0.0 108.236 175.559 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.43 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 20.0 p90 -116.01 155.65 27.7 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.549 1.156 . . . . 0.0 111.012 -177.427 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.407 ' HE3' ' HA ' ' A' ' 60' ' ' ASN . 17.8 ptpt -135.15 144.85 47.28 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.411 1.069 . . . . 0.0 109.33 168.256 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 75.9 mtm -110.24 138.5 46.54 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.511 1.132 . . . . 0.0 111.015 -178.688 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 87.9 m-85 -113.28 168.37 9.79 Favored 'General case' 0 C--N 1.327 -0.4 0 O-C-N 124.424 1.077 . . . . 0.0 110.89 173.116 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 65.8 mtt -116.7 143.59 45.46 Favored 'General case' 0 C--N 1.328 -0.365 0 O-C-N 124.514 1.134 . . . . 0.0 110.952 163.359 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' MET . . . . . 0.414 ' HA ' HD11 ' A' ' 30' ' ' LEU . 92.7 mmm -49.44 -29.13 6.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.46 1.1 . . . . 0.0 111.028 -173.213 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.3 t -60.25 -76.95 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.601 1.188 . . . . 0.0 110.126 171.136 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.452 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 63.4 t0 -90.01 84.77 6.2 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.518 1.136 . . . . 0.0 109.322 -175.123 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.515 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -77.03 -21.51 54.46 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.406 1.066 . . . . 0.0 109.317 175.72 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 94.2 m -71.49 -44.27 65.03 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.57 1.169 . . . . 0.0 110.338 -171.884 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . 0.452 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 36.2 mm -125.59 125.15 25.02 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.559 1.162 . . . . 0.0 109.209 -174.39 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 60.6 Cg_endo -70.75 160.44 49.4 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.611 1.848 . . . . 0.0 111.143 179.387 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 18.1 m -109.9 -31.74 2.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.531 0 O-C-N 124.394 1.059 . . . . 0.0 109.296 -166.074 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 36.1 mtpt -147.33 147.74 30.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.546 1.154 . . . . 0.0 109.395 -179.788 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . 0.428 ' N ' ' HD3' ' A' ' 36' ' ' ARG . 0.1 OUTLIER -134.53 170.75 15.3 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.477 1.111 . . . . 0.0 110.3 173.643 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 174.04 -167.27 39.68 Favored Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.485 1.115 . . . . 0.0 110.924 177.199 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . 0.677 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 63.8 m -100.05 152.86 19.73 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 108.267 -1.012 . . . . 0.0 108.267 178.067 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.497 HD13 ' HD3' ' A' ' 43' ' ' PRO . 10.6 tt -157.44 161.31 1.81 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.425 0 O-C-N 124.527 1.142 . . . . 0.0 109.211 171.119 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 23.5 p-10 -90.41 -51.26 5.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.547 1.154 . . . . 0.0 109.247 -179.651 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.2 t -114.9 127.95 72.23 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.406 0 O-C-N 124.447 1.092 . . . . 0.0 109.349 -177.304 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.9 t -70.63 121.22 83.02 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.13 . . . . 0.0 108.345 -176.298 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . 0.497 ' HD3' HD13 ' A' ' 39' ' ' ILE . 58.8 Cg_endo -74.78 142.62 28.81 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.526 1.803 . . . . 0.0 111.053 -177.961 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.64 159.6 33.13 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.487 1.117 . . . . 0.0 109.288 179.723 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.6 m-20 -74.61 145.24 43.45 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.123 . . . . 0.0 109.288 -173.22 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 96.1 p -109.65 177.34 4.76 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.464 1.102 . . . . 0.0 110.081 176.446 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 95.9 mt -75.53 -28.84 59.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.536 1.147 . . . . 0.0 109.303 -177.688 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 95.2 mt -93.54 -48.75 6.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.099 . . . . 0.0 109.392 -171.627 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 26.0 m -125.6 147.17 30.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 109.29 -174.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.8 tttt -106.42 144.24 33.38 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.457 1.098 . . . . 0.0 109.321 178.627 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 96.6 m-85 -116.86 127.73 54.56 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.429 1.081 . . . . 0.0 111.055 -177.851 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . 0.42 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 59.2 t -125.55 131.09 72.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.512 1.132 . . . . 0.0 109.225 174.508 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . 0.43 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 4.7 m -119.49 160.97 21.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.559 1.162 . . . . 0.0 108.359 178.414 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.4 p -160.97 147.05 14.71 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.498 1.124 . . . . 0.0 108.394 175.051 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 47.2 p-10 -105.72 35.96 2.7 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.373 1.046 . . . . 0.0 109.237 -161.177 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 56' ' ' THR . . . . . 0.404 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 46.2 p -134.71 170.11 16.32 Favored 'General case' 0 C--N 1.323 -0.576 0 O-C-N 124.555 1.159 . . . . 0.0 110.471 176.31 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 48.3 m-20 -77.7 137.01 38.26 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.473 1.108 . . . . 0.0 109.298 -169.13 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 77.0 mtm180 51.27 34.31 11.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.115 . . . . 0.0 110.253 172.649 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.404 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 27.0 p -83.48 -27.22 29.6 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.493 1.121 . . . . 0.0 108.361 -173.471 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . 0.584 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 52.1 p30 . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.506 1.129 . . . . 0.0 109.315 178.168 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 96.5 mmm . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.505 0.193 . . . . 0.0 111.016 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 89.0 mt -79.08 -179.27 6.59 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.466 1.104 . . . . 0.0 109.359 -176.955 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 92.4 mttt -130.27 137.69 50.13 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 109.357 -177.244 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.638 ' HG ' ' HA ' ' A' ' 38' ' ' CYS . 77.2 m -124.89 154.62 40.8 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.457 1.098 . . . . 0.0 108.323 175.104 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 88.8 m-20 -79.12 160.5 27.01 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.559 1.162 . . . . 0.0 109.35 -171.097 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 36.7 ttpt -137.05 -84.13 0.34 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.55 1.156 . . . . 0.0 109.196 -178.732 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 45.2 tp -113.49 144.46 42.8 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.49 1.119 . . . . 0.0 109.275 -176.958 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.4 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 34.6 m -62.58 151.41 83.73 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.485 1.116 . . . . 0.0 109.253 175.958 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . 0.4 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 93.4 Cg_endo -83.7 -41.78 0.63 Allowed 'Cis proline' 0 C--N 1.361 1.209 0 C-N-CA 120.945 -2.523 . . . . 0.0 111.064 1.906 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . 0.443 HD13 ' HA ' ' A' ' 9' ' ' ILE . 50.4 mm -117.18 -17.81 7.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.383 1.052 . . . . 0.0 109.288 -165.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -44.1 133.15 5.31 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.519 1.137 . . . . 0.0 109.317 -172.378 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 53.8 p90 -139.83 164.38 30.13 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.453 1.095 . . . . 0.0 110.92 -174.143 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 96.9 mttt -111.13 148.43 32.73 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.588 1.18 . . . . 0.0 109.324 172.656 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 97.0 m -85.1 124.88 32.29 Favored 'General case' 0 C--N 1.322 -0.597 0 O-C-N 124.518 1.136 . . . . 0.0 110.393 175.231 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . 0.589 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 85.1 m -69.14 142.35 92.78 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.469 1.106 . . . . 0.0 108.306 -173.003 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.432 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 96.5 Cg_endo -76.9 154.31 33.65 Favored 'Trans proline' 0 C--N 1.359 1.114 0 O-C-N 124.574 1.828 . . . . 0.0 110.972 175.577 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -56.58 134.94 54.75 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.507 1.129 . . . . 0.0 110.18 -178.654 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.56 -11.62 64.85 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.558 1.161 . . . . 0.0 110.971 176.558 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.432 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 71.4 mmtt -104.69 148.24 26.78 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.512 0.772 . . . . 0.0 109.239 176.401 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 19.2 t-20 -135.36 -49.98 0.73 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.423 1.077 . . . . 0.0 109.398 -168.564 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 50.7 mt -84.82 155.01 21.97 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.426 1.079 . . . . 0.0 109.255 -167.515 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 0.504 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 90.4 m -113.24 127.12 56.06 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.512 1.133 . . . . 0.0 108.332 178.243 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.471 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 30.9 p90 -120.32 157.02 30.1 Favored 'General case' 0 C--N 1.323 -0.576 0 O-C-N 124.466 1.104 . . . . 0.0 110.99 -175.116 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.0 ptpt -132.41 149.85 52.27 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.477 1.11 . . . . 0.0 109.324 171.293 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 79.3 mtp -114.46 137.08 52.3 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.48 1.112 . . . . 0.0 111.048 -176.311 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 96.9 m-85 -115.24 166.2 12.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.522 1.139 . . . . 0.0 110.947 174.466 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.409 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.1 mtt -114.95 142.04 47.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 0.0 111.039 164.644 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.4 mmm -47.73 -30.68 4.05 Favored 'General case' 0 C--N 1.327 -0.401 0 O-C-N 124.356 1.035 . . . . 0.0 111.02 -173.031 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.3 t -65.08 -66.71 0.51 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 0.0 110.009 172.871 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.402 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 62.5 t0 -94.45 82.58 4.04 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 1.129 . . . . 0.0 109.243 -174.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.433 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.25 -19.98 52.61 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.548 1.155 . . . . 0.0 109.288 174.868 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 94.7 m -72.23 -45.05 61.84 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.488 1.118 . . . . 0.0 110.437 -171.705 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . 0.402 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 38.9 mm -125.44 124.96 25.12 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.463 1.102 . . . . 0.0 109.278 -174.219 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 73.3 Cg_endo -72.53 157.32 52.93 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.463 1.77 . . . . 0.0 110.934 177.94 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 34.4 m -116.89 -22.76 4.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.351 -165.819 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 46.7 mtpt -142.12 138.59 31.75 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.507 1.129 . . . . 0.0 109.279 -179.486 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.4 mpp_? -139.9 150.02 44.07 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.452 1.095 . . . . 0.0 110.345 175.433 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -177.02 -165.98 33.25 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.548 1.155 . . . . 0.0 111.128 -176.172 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . 0.638 ' HA ' ' HG ' ' A' ' 3' ' ' CYS . 72.3 m -108.77 150.96 26.86 Favored 'General case' 0 C--N 1.324 -0.527 0 N-CA-C 108.401 -0.963 . . . . 0.0 108.401 -175.127 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.464 HD13 ' HD3' ' A' ' 43' ' ' PRO . 14.4 tt -160.03 161.73 1.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.427 1.079 . . . . 0.0 109.284 169.631 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 26.4 p-10 -88.83 -46.61 8.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.131 . . . . 0.0 109.346 179.795 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 66.3 t -114.24 127.75 71.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.498 1.124 . . . . 0.0 109.271 -178.663 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.2 t -69.65 122.82 87.04 Favored Pre-proline 0 C--N 1.323 -0.55 0 O-C-N 124.417 1.073 . . . . 0.0 108.24 -175.162 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . 0.464 ' HD3' HD13 ' A' ' 39' ' ' ILE . 51.0 Cg_endo -69.97 139.28 39.12 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.57 1.826 . . . . 0.0 110.974 -179.413 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.86 157.95 36.43 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.535 1.147 . . . . 0.0 109.284 -178.671 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 94.9 m-20 -73.98 143.53 45.57 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.473 1.108 . . . . 0.0 109.412 -173.899 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 87.8 p -110.79 176.78 4.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.573 1.17 . . . . 0.0 109.935 178.251 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.03 -26.87 57.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 109.188 -176.532 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.8 mt -95.77 -48.6 5.7 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.498 1.124 . . . . 0.0 109.31 -172.303 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 29.2 m -124.52 146.87 29.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.562 1.164 . . . . 0.0 109.312 -175.491 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.7 tttt -105.83 145.23 31.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 109.288 178.976 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.2 m-85 -116.74 127.17 54.12 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.455 1.097 . . . . 0.0 111.008 -178.418 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . 0.425 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 60.6 t -124.9 130.22 73.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 109.331 173.232 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . 0.471 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 15.1 m -118.83 161.46 20.11 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.419 1.074 . . . . 0.0 108.309 179.143 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.6 p -157.59 149.8 22.5 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.485 1.115 . . . . 0.0 108.32 174.155 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.8 p-10 -105.05 33.18 3.76 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.452 1.095 . . . . 0.0 109.309 -157.372 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 56' ' ' THR . . . . . 0.407 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 75.2 p -134.99 172.08 13.52 Favored 'General case' 0 C--N 1.327 -0.381 0 O-C-N 124.479 1.112 . . . . 0.0 110.305 173.7 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 41.4 m-20 -75.85 137.25 40.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.148 . . . . 0.0 109.341 -172.693 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 77.6 mtm180 50.7 33.22 7.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.375 1.047 . . . . 0.0 110.264 171.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.504 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 30.6 p -84.52 -25.58 28.7 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.464 1.102 . . . . 0.0 108.327 -175.967 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 49.6 p30 . . . . . 0 C--N 1.324 -0.521 0 O-C-N 124.535 1.147 . . . . 0.0 109.271 179.819 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 0' ' ' MET . . . . . 0.421 ' HG3' ' HA ' ' A' ' 16' ' ' GLU . 89.7 mmm . . . . . 0 N--CA 1.454 -0.231 0 CA-C-O 120.474 0.178 . . . . 0.0 111.066 . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 94.2 mt -70.77 -178.86 1.99 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 109.306 176.883 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 95.2 mttt -131.46 136.43 47.94 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.486 1.117 . . . . 0.0 109.323 -173.584 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.614 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 83.0 m -125.03 157.66 35.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.546 1.154 . . . . 0.0 108.432 175.385 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . 0.497 ' HB2' ' OXT' ' A' ' 60' ' ' ASN . 91.6 m-20 -81.86 156.34 24.89 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 109.325 -177.701 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 26.9 mmmt -140.52 -83.08 0.23 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.452 1.095 . . . . 0.0 109.371 -177.879 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 54.5 tp -88.2 133.87 33.92 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.533 1.146 . . . . 0.0 109.293 -179.501 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.467 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.5 m -63.52 153.28 83.42 Favored Pre-proline 0 C--N 1.324 -0.525 0 O-C-N 124.598 1.186 . . . . 0.0 109.294 177.214 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . 0.467 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 89.3 Cg_endo -84.1 -41.54 0.63 Allowed 'Cis proline' 0 C--N 1.36 1.144 0 C-N-CA 121.115 -2.452 . . . . 0.0 111.014 1.902 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . 0.428 ' O ' ' C ' ' A' ' 10' ' ' ALA . 51.4 mm -115.19 -22.33 4.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.567 1.167 . . . . 0.0 109.298 -167.115 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . 0.428 ' C ' ' O ' ' A' ' 9' ' ' ILE . . . -41.67 134.62 2.42 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.354 1.034 . . . . 0.0 109.401 -171.092 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 47.5 p90 -138.83 162.08 35.67 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.444 1.09 . . . . 0.0 111.048 -172.988 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 94.5 mttt -125.41 157.85 35.83 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 0.0 109.296 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 93.6 m -81.66 129.03 34.56 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 110.425 179.788 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . 0.614 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 85.3 m -69.21 148.02 97.45 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.538 1.149 . . . . 0.0 108.349 -176.788 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.437 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 85.3 Cg_endo -76.01 155.66 38.4 Favored 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.505 1.792 . . . . 0.0 111.037 176.562 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . 0.421 ' HA ' ' HG3' ' A' ' 0' ' ' MET . 88.9 tt0 -56.28 135.5 53.58 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.551 1.157 . . . . 0.0 110.336 -177.428 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.23 -15.51 62.23 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.515 1.135 . . . . 0.0 110.941 175.75 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.437 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 71.7 mmtt -99.74 148.97 23.82 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.41 0.712 . . . . 0.0 109.377 178.308 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.0 t-20 -135.6 -51.24 0.74 Allowed 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.568 1.167 . . . . 0.0 109.387 -168.496 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 40.8 mt -85.1 154.42 22.06 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.475 1.109 . . . . 0.0 109.303 -167.09 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 0.466 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 90.0 m -112.61 125.35 54.18 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.406 1.066 . . . . 0.0 108.299 177.623 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.531 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 31.0 p90 -121.28 159.66 25.53 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.466 1.104 . . . . 0.0 110.971 -175.662 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.419 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 15.3 ptpt -133.05 149.94 52.15 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.42 1.075 . . . . 0.0 109.256 174.474 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 77.9 mtm -115.72 136.44 53.05 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.503 1.127 . . . . 0.0 111.097 -176.609 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.418 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 76.6 m-85 -112.98 170.76 7.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.625 1.203 . . . . 0.0 110.989 175.309 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 64.8 mtt -117.82 146.04 44.13 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.603 1.189 . . . . 0.0 111.014 170.594 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 93.9 mmm -52.68 -22.34 5.03 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.453 1.096 . . . . 0.0 111.028 175.638 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.1 t -65.03 -77.59 0.06 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.517 1.136 . . . . 0.0 110.042 166.946 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 67.8 t0 -100.8 95.17 6.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 109.211 -174.774 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.445 ' HA ' HD11 ' A' ' 30' ' ' LEU . 2.5 mm? -79.81 -28.05 40.24 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.52 1.138 . . . . 0.0 109.343 175.953 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 97.7 m -66.89 -41.78 86.62 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.59 1.181 . . . . 0.0 110.332 -169.959 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.0 mm -124.81 127.7 25.08 Favored Pre-proline 0 C--N 1.323 -0.551 0 O-C-N 124.552 1.157 . . . . 0.0 109.211 -174.493 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . 0.419 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 60.2 Cg_endo -70.78 159.27 53.19 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.418 1.746 . . . . 0.0 110.976 179.217 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 28.3 m -113.34 -32.99 2.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.458 1.099 . . . . 0.0 109.302 -166.67 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 36.1 mtpt -150.05 146.06 26.75 Favored 'General case' 0 C--N 1.327 -0.397 0 O-C-N 124.462 1.101 . . . . 0.0 109.202 179.659 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . 0.43 ' N ' ' HD3' ' A' ' 36' ' ' ARG . 0.2 OUTLIER -132.2 170.89 14.38 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.453 1.096 . . . . 0.0 110.251 175.67 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 179.51 -169.41 40.45 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.465 1.103 . . . . 0.0 111.075 -179.376 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . 0.612 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 81.2 m -106.19 151.25 25.01 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 108.263 -1.014 . . . . 0.0 108.263 -177.579 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.459 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.8 tt -159.84 161.42 1.51 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.537 1.148 . . . . 0.0 109.195 168.432 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 24.6 p-10 -88.82 -46.83 8.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.407 1.067 . . . . 0.0 109.34 179.315 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 67.1 t -112.95 128.32 69.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 -177.687 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.9 t -70.07 121.67 83.72 Favored Pre-proline 0 C--N 1.326 -0.452 0 O-C-N 124.526 1.141 . . . . 0.0 108.258 -172.606 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . 0.459 ' HD3' HD13 ' A' ' 39' ' ' ILE . 50.4 Cg_endo -70.16 138.55 36.8 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.486 1.782 . . . . 0.0 110.999 -179.466 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.21 159.03 34.74 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 1.131 . . . . 0.0 109.255 178.848 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.7 m-20 -71.96 142.39 49.41 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.103 . . . . 0.0 109.257 -174.287 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 95.4 p -108.21 174.71 5.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 109.991 177.045 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.0 mt -74.76 -26.85 60.06 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.633 1.208 . . . . 0.0 109.261 -177.636 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.6 mt -93.19 -51.22 5.12 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.425 1.078 . . . . 0.0 109.262 -172.639 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 29.2 m -125.43 147.33 30.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.431 1.082 . . . . 0.0 109.362 -174.604 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.418 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.9 tttt -102.76 145.84 29.14 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.433 1.083 . . . . 0.0 109.357 179.522 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 97.4 m-85 -117.0 124.71 50.01 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.622 1.201 . . . . 0.0 110.96 -178.004 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 57.6 t -125.3 130.33 72.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.434 1.084 . . . . 0.0 109.32 172.051 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . 0.531 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 8.1 m -118.95 161.41 20.24 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.449 1.093 . . . . 0.0 108.289 -178.206 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.9 p -156.78 150.01 24.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 108.293 174.148 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.8 p-10 -105.39 34.58 3.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.622 1.202 . . . . 0.0 109.29 -157.699 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 56' ' ' THR . . . . . 0.411 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 64.5 p -136.52 172.44 13.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 110.463 173.954 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 42.4 m-20 -75.88 136.05 40.14 Favored 'General case' 0 C--N 1.327 -0.4 0 O-C-N 124.417 1.073 . . . . 0.0 109.333 -172.691 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 72.4 mtm180 51.72 32.53 9.55 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.125 . . . . 0.0 110.338 171.622 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.466 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 30.7 p -84.34 -25.04 29.49 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.523 1.139 . . . . 0.0 108.306 -175.002 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . 0.778 ' OD1' ' OXT' ' A' ' 60' ' ' ASN . 52.4 p30 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 109.27 179.759 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 29.7 mmt . . . . . 0 N--CA 1.452 -0.359 0 CA-C-O 120.503 0.192 . . . . 0.0 110.99 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 3.8 mp -66.06 -179.26 0.72 Allowed 'General case' 0 C--N 1.323 -0.558 0 O-C-N 124.443 1.09 . . . . 0.0 109.309 -177.569 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 28.2 mmtp -120.04 136.39 54.58 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.483 1.114 . . . . 0.0 109.309 -178.853 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.682 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 65.1 m -119.34 147.12 44.68 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.528 1.142 . . . . 0.0 108.233 177.058 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . 0.615 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 99.6 m-20 -78.86 151.32 31.89 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.508 1.13 . . . . 0.0 109.404 -175.496 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 67.9 mmtt -136.7 -84.25 0.35 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.475 1.109 . . . . 0.0 109.4 -179.24 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 50.7 tp -87.24 137.75 32.07 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.481 1.113 . . . . 0.0 109.254 179.246 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.462 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.0 m -65.08 153.23 89.59 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.526 1.141 . . . . 0.0 109.363 176.381 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . 0.462 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 96.0 Cg_endo -84.23 -42.75 0.5 Allowed 'Cis proline' 0 C--N 1.359 1.106 0 C-N-CA 120.988 -2.505 . . . . 0.0 111.124 1.479 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . 0.437 HD11 ' HA ' ' A' ' 9' ' ' ILE . 50.7 mm -116.29 -16.94 8.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.527 1.142 . . . . 0.0 109.331 -165.814 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . 0.417 ' C ' ' O ' ' A' ' 9' ' ' ILE . . . -42.45 132.5 3.53 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.492 1.12 . . . . 0.0 109.379 -172.125 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 50.9 p90 -137.16 161.0 37.34 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.531 1.144 . . . . 0.0 110.915 -173.604 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 96.3 mttt -124.53 155.05 39.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.436 1.085 . . . . 0.0 109.301 177.11 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 92.9 m -85.98 126.28 34.01 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.482 1.114 . . . . 0.0 110.424 -172.949 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . 0.682 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 98.9 m -69.35 142.91 92.85 Favored Pre-proline 0 C--N 1.324 -0.528 0 O-C-N 124.491 1.12 . . . . 0.0 108.309 -178.06 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 92.2 Cg_endo -76.28 155.09 37.03 Favored 'Trans proline' 0 C--N 1.358 1.065 0 O-C-N 124.593 1.839 . . . . 0.0 110.91 178.282 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -56.25 136.23 53.18 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.392 1.058 . . . . 0.0 110.258 176.18 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 101.98 -27.5 20.14 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.455 1.097 . . . . 0.0 110.985 -176.895 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 84.9 mttt -99.5 154.67 18.06 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.561 0.801 . . . . 0.0 109.386 174.164 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 42.6 t30 -149.13 -35.62 0.18 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.418 1.074 . . . . 0.0 109.37 -167.699 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 47.6 mt -92.69 152.83 19.31 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.43 1.081 . . . . 0.0 109.287 -172.914 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 96.8 m -114.19 128.45 56.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.141 . . . . 0.0 108.322 173.136 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.499 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 33.2 p90 -119.45 159.51 24.12 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.604 1.19 . . . . 0.0 110.969 -177.102 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.407 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 14.8 ptpt -131.7 148.8 52.61 Favored 'General case' 0 C--N 1.323 -0.557 0 O-C-N 124.613 1.196 . . . . 0.0 109.323 170.212 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 77.7 mtm -113.31 135.57 53.7 Favored 'General case' 0 C--N 1.327 -0.376 0 O-C-N 124.398 1.061 . . . . 0.0 111.012 -177.944 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.411 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 85.4 m-85 -111.22 169.69 8.62 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.375 1.047 . . . . 0.0 111.028 173.076 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.42 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.0 mtt -117.19 142.14 47.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.346 1.028 . . . . 0.0 111.058 165.361 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 93.2 mmm -47.22 -30.21 2.85 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.658 1.224 . . . . 0.0 110.88 -173.121 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.5 t -61.92 -75.88 0.07 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.43 1.081 . . . . 0.0 109.913 171.149 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.489 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 62.3 t0 -89.46 84.5 6.41 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.494 1.121 . . . . 0.0 109.263 -174.744 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.496 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.18 -20.0 52.82 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.448 1.092 . . . . 0.0 109.291 175.156 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.8 m -72.01 -44.49 63.35 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.412 1.07 . . . . 0.0 110.397 -172.835 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . 0.489 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 38.8 mm -125.48 126.51 25.03 Favored Pre-proline 0 C--N 1.326 -0.436 0 O-C-N 124.533 1.146 . . . . 0.0 109.143 -174.578 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . 0.407 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 70.8 Cg_endo -71.81 160.44 47.9 Favored 'Trans proline' 0 C--N 1.362 1.254 0 O-C-N 124.465 1.771 . . . . 0.0 110.976 178.545 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 20.9 m -110.77 -33.03 2.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.35 1.031 . . . . 0.0 109.276 -166.301 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 30.9 mtpt -150.01 149.44 30.36 Favored 'General case' 0 C--N 1.322 -0.595 0 O-C-N 124.558 1.161 . . . . 0.0 109.42 179.674 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . 0.436 ' N ' ' HD3' ' A' ' 36' ' ' ARG . 0.1 OUTLIER -134.92 170.92 15.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 0.0 110.332 174.766 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 176.39 -168.13 40.06 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.49 1.119 . . . . 0.0 111.078 178.836 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . 0.672 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 79.1 m -102.87 153.25 20.38 Favored 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 108.337 -0.986 . . . . 0.0 108.337 -177.786 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.498 HD13 ' HD3' ' A' ' 43' ' ' PRO . 12.5 tt -158.4 162.56 1.4 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.419 0 O-C-N 124.559 1.162 . . . . 0.0 109.245 168.542 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.3 p-10 -89.81 -48.47 7.23 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.52 1.138 . . . . 0.0 109.337 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.9 t -114.75 129.51 70.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.539 0 O-C-N 124.566 1.166 . . . . 0.0 109.389 -178.715 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . 0.401 ' HA ' ' HG ' ' A' ' 53' ' ' CYS . 47.0 t -69.62 122.62 86.36 Favored Pre-proline 0 C--N 1.324 -0.543 0 O-C-N 124.598 1.186 . . . . 0.0 108.316 -173.476 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . 0.498 ' HD3' HD13 ' A' ' 39' ' ' ILE . 59.5 Cg_endo -73.99 139.87 27.72 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.534 1.807 . . . . 0.0 110.999 -178.246 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.79 159.31 33.81 Favored 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.517 1.136 . . . . 0.0 109.283 -179.818 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 93.6 m-20 -73.49 143.25 46.67 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.598 1.186 . . . . 0.0 109.319 -174.846 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 91.2 p -109.25 176.61 5.02 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.484 1.115 . . . . 0.0 109.931 178.483 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.09 -26.09 56.12 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.473 1.108 . . . . 0.0 109.316 -176.127 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.2 mt -96.65 -48.73 5.39 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.452 1.095 . . . . 0.0 109.288 -172.509 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 29.9 m -124.81 147.21 29.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.452 1.095 . . . . 0.0 109.333 -174.892 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.411 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.6 tttt -105.57 145.04 31.49 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.485 1.116 . . . . 0.0 109.373 179.359 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 97.6 m-85 -116.33 126.46 53.54 Favored 'General case' 0 C--N 1.323 -0.556 0 O-C-N 124.618 1.199 . . . . 0.0 111.0 -177.732 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . 0.401 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 56.7 t -125.45 128.5 72.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.603 1.19 . . . . 0.0 109.259 172.437 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . 0.499 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 6.3 m -118.33 160.82 20.99 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.427 1.079 . . . . 0.0 108.202 -178.374 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.1 p -159.12 148.86 18.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.429 1.081 . . . . 0.0 108.33 174.486 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.1 p-10 -104.72 32.78 3.91 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.436 1.085 . . . . 0.0 109.412 -160.371 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 68.6 p -134.99 170.78 15.37 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.528 1.142 . . . . 0.0 110.377 177.696 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 51.7 m-20 -77.15 135.67 38.56 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.483 1.115 . . . . 0.0 109.29 -170.746 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 48.0 mtm180 53.31 29.98 9.44 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.45 1.094 . . . . 0.0 110.297 171.866 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 27.7 p -82.37 -22.25 35.54 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.436 1.085 . . . . 0.0 108.253 -175.089 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . 0.615 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 54.7 p30 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.41 1.069 . . . . 0.0 109.337 174.398 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 30.7 mmt . . . . . 0 N--CA 1.451 -0.403 0 CA-C-O 120.493 0.187 . . . . 0.0 110.959 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 4.1 mp -65.99 -179.43 0.73 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.439 1.087 . . . . 0.0 109.352 -177.488 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 27.5 mmtp -120.21 138.31 53.71 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.49 1.119 . . . . 0.0 109.367 -178.495 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.686 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 61.8 m -118.37 151.07 38.45 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.597 1.186 . . . . 0.0 108.245 175.96 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . 0.439 ' HB2' ' OXT' ' A' ' 60' ' ' ASN . 93.2 m-20 -79.86 149.14 31.06 Favored 'General case' 0 C--N 1.327 -0.407 0 O-C-N 124.419 1.074 . . . . 0.0 109.288 -175.559 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 65.1 mmtt -137.03 -84.89 0.33 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.55 1.156 . . . . 0.0 109.293 179.666 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 53.0 tp -86.65 137.94 32.07 Favored 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.495 1.122 . . . . 0.0 109.288 179.819 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.444 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 34.8 m -66.24 153.11 93.08 Favored Pre-proline 0 C--N 1.326 -0.434 0 O-C-N 124.478 1.111 . . . . 0.0 109.356 177.168 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . 0.444 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 97.8 Cg_endo -84.19 -42.45 0.53 Allowed 'Cis proline' 0 C--N 1.361 1.199 0 C-N-CA 121.038 -2.484 . . . . 0.0 110.936 1.35 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . 0.445 ' HA ' HD12 ' A' ' 9' ' ' ILE . 51.0 mm -116.23 -16.59 8.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.576 1.172 . . . . 0.0 109.349 -166.009 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . 0.415 ' C ' ' O ' ' A' ' 9' ' ' ILE . . . -42.45 134.47 3.01 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.576 1.173 . . . . 0.0 109.314 -172.059 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 47.4 p90 -137.8 160.22 39.86 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.413 1.071 . . . . 0.0 111.057 -172.058 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 95.1 mttt -123.53 154.99 38.42 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.483 1.114 . . . . 0.0 109.313 176.491 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 92.8 m -87.02 126.02 34.48 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.434 1.084 . . . . 0.0 110.392 -171.954 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . 0.663 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 97.5 m -69.5 143.29 92.89 Favored Pre-proline 0 C--N 1.326 -0.441 0 O-C-N 124.528 1.143 . . . . 0.0 108.363 -178.839 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 94.6 Cg_endo -76.38 155.17 36.57 Favored 'Trans proline' 0 C--N 1.361 1.225 0 O-C-N 124.548 1.815 . . . . 0.0 111.011 178.913 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -56.17 136.59 52.69 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.51 1.131 . . . . 0.0 110.297 175.921 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 101.29 -26.83 23.18 Favored Glycine 0 CA--C 1.531 1.064 0 O-C-N 124.293 0.996 . . . . 0.0 111.002 -176.853 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 86.0 mttt -99.67 154.99 17.85 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.632 0.842 . . . . 0.0 109.299 173.529 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 42.8 t30 -149.22 -35.58 0.18 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.374 1.046 . . . . 0.0 109.327 -168.401 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 44.8 mt -92.81 154.18 18.42 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 109.246 -173.618 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 0.414 ' HB3' ' ND2' ' A' ' 60' ' ' ASN . 99.6 m -114.85 131.1 56.95 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.391 1.057 . . . . 0.0 108.273 172.617 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.506 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 32.5 p90 -120.75 159.35 25.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.472 1.108 . . . . 0.0 110.965 -177.12 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.416 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 15.1 ptpt -131.9 149.44 52.44 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.436 1.085 . . . . 0.0 109.286 170.288 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 77.6 mtm -113.74 135.14 54.27 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.536 1.148 . . . . 0.0 110.96 -178.197 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.413 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 84.5 m-85 -110.76 169.24 8.89 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.595 1.184 . . . . 0.0 111.113 172.577 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.42 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.0 mtt -116.5 142.16 47.23 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.613 1.195 . . . . 0.0 110.909 165.075 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.8 mmm -47.19 -30.11 2.74 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.537 1.148 . . . . 0.0 110.929 -173.139 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.4 t -61.86 -75.91 0.06 Allowed 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.44 1.087 . . . . 0.0 110.033 171.105 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.472 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 61.9 t0 -89.24 84.23 6.5 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 109.326 -174.849 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.496 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.12 -20.05 52.89 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.535 1.147 . . . . 0.0 109.298 175.014 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.3 m -71.69 -44.7 63.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.623 1.202 . . . . 0.0 110.477 -172.84 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . 0.472 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 39.1 mm -125.46 126.45 25.04 Favored Pre-proline 0 C--N 1.326 -0.436 0 O-C-N 124.479 1.112 . . . . 0.0 109.409 -174.806 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . 0.416 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 71.9 Cg_endo -71.35 160.06 49.84 Favored 'Trans proline' 0 C--N 1.36 1.132 0 O-C-N 124.481 1.78 . . . . 0.0 111.026 178.526 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 20.1 m -110.53 -32.62 2.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.443 1.089 . . . . 0.0 109.321 -166.615 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 31.3 mtpt -149.85 149.83 31.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.448 1.093 . . . . 0.0 109.239 179.515 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . 0.452 ' N ' ' HD3' ' A' ' 36' ' ' ARG . 0.4 OUTLIER -135.23 169.96 16.65 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.48 1.113 . . . . 0.0 110.293 174.408 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 177.97 -169.01 40.71 Favored Glycine 0 CA--C 1.529 0.917 0 O-C-N 124.516 1.135 . . . . 0.0 111.046 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . 0.686 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 75.2 m -103.06 153.16 20.55 Favored 'General case' 0 C--N 1.324 -0.517 0 N-CA-C 108.278 -1.008 . . . . 0.0 108.278 -178.283 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.497 HD13 ' HD3' ' A' ' 43' ' ' PRO . 12.5 tt -158.54 162.56 1.38 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.432 1.082 . . . . 0.0 109.319 168.818 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.5 p-10 -89.94 -48.61 7.11 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.491 1.119 . . . . 0.0 109.313 179.901 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.2 t -114.74 129.58 70.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.458 1.099 . . . . 0.0 109.369 -178.762 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 47.5 t -69.68 123.02 87.7 Favored Pre-proline 0 C--N 1.324 -0.529 0 O-C-N 124.557 1.161 . . . . 0.0 108.29 -173.369 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . 0.497 ' HD3' HD13 ' A' ' 39' ' ' ILE . 59.3 Cg_endo -73.84 139.71 27.94 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.434 1.755 . . . . 0.0 111.049 -178.207 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.78 159.12 34.17 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.492 1.12 . . . . 0.0 109.313 -179.85 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 93.5 m-20 -73.61 143.14 46.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.125 . . . . 0.0 109.302 -174.573 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 91.1 p -109.13 176.51 5.07 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.498 1.124 . . . . 0.0 110.027 178.423 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.29 -25.67 55.09 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.616 1.197 . . . . 0.0 109.365 -176.099 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.3 mt -96.81 -48.66 5.37 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.489 1.118 . . . . 0.0 109.316 -172.608 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 29.7 m -124.78 147.16 29.43 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.52 1.138 . . . . 0.0 109.305 -175.067 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.413 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.6 tttt -105.36 145.02 31.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.459 1.099 . . . . 0.0 109.275 179.26 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 97.7 m-85 -116.34 126.32 53.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.614 1.196 . . . . 0.0 110.979 -177.828 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 59.4 t -125.72 128.95 72.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.614 1.196 . . . . 0.0 109.314 172.602 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . 0.506 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 6.7 m -118.82 161.82 19.5 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 0.0 108.264 -178.213 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.4 p -159.17 148.71 18.73 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.613 1.195 . . . . 0.0 108.315 174.594 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.0 p-10 -104.24 32.37 4.05 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.488 1.118 . . . . 0.0 109.336 -161.05 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 68.8 p -134.88 171.41 14.43 Favored 'General case' 0 C--N 1.322 -0.593 0 O-C-N 124.375 1.047 . . . . 0.0 110.427 177.654 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 54.1 m-20 -78.15 137.34 38.13 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.583 1.177 . . . . 0.0 109.281 -170.151 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 16.8 mtt180 52.05 29.31 6.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.566 1.166 . . . . 0.0 110.376 172.552 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 28.9 p -82.62 -26.44 32.23 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.466 1.104 . . . . 0.0 108.305 -173.542 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . 0.802 ' OXT' ' OD1' ' A' ' 60' ' ' ASN . 51.2 p30 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.544 1.152 . . . . 0.0 109.228 177.689 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 96.9 mmm . . . . . 0 N--CA 1.453 -0.288 0 CA-C-O 120.433 0.159 . . . . 0.0 110.985 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 86.4 mt -75.01 179.5 4.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.587 1.18 . . . . 0.0 109.257 -177.146 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 46.8 mmtm -126.28 140.59 52.4 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.468 1.105 . . . . 0.0 109.4 -178.111 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.675 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 84.3 m -125.57 160.76 28.76 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.551 1.157 . . . . 0.0 108.202 171.381 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . 0.617 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 99.6 m-20 -82.03 157.81 24.04 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.447 1.092 . . . . 0.0 109.257 179.894 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 39.3 ttpt -138.91 -84.92 0.26 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.478 1.111 . . . . 0.0 109.308 -179.781 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 50.6 tp -96.91 137.79 35.44 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.437 1.085 . . . . 0.0 109.254 -176.577 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.456 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.0 m -63.4 152.63 84.78 Favored Pre-proline 0 C--N 1.322 -0.602 0 O-C-N 124.581 1.175 . . . . 0.0 109.308 175.81 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . 0.456 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 94.1 Cg_endo -84.13 -42.16 0.56 Allowed 'Cis proline' 0 C--N 1.359 1.122 0 C-N-CA 120.945 -2.523 . . . . 0.0 111.0 1.861 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . 0.411 HD12 ' HA ' ' A' ' 9' ' ' ILE . 50.8 mm -116.64 -17.54 7.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.268 -165.28 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -44.4 133.56 5.54 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.51 1.131 . . . . 0.0 109.353 -173.621 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 52.6 p90 -133.61 165.46 24.86 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 110.9 -173.521 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 11.1 ptmt -124.32 150.03 45.91 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.659 1.224 . . . . 0.0 109.282 -178.313 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 93.4 m -84.36 124.65 31.52 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.489 1.118 . . . . 0.0 110.49 177.521 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . 0.566 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 91.3 m -69.4 145.95 96.04 Favored Pre-proline 0 C--N 1.323 -0.558 0 O-C-N 124.605 1.191 . . . . 0.0 108.283 -174.664 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.426 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 87.9 Cg_endo -74.0 155.01 47.98 Favored 'Trans proline' 0 C--N 1.361 1.21 0 O-C-N 124.497 1.788 . . . . 0.0 110.986 175.806 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.65 134.26 56.03 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.322 1.014 . . . . 0.0 110.283 177.714 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 98.06 -20.91 48.67 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.463 1.102 . . . . 0.0 110.968 177.906 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.693 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -93.64 150.64 20.25 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.47 0.747 . . . . 0.0 109.337 178.097 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 19.0 t-20 -136.84 -47.62 0.6 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.582 1.176 . . . . 0.0 109.31 -170.845 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 44.0 mt -85.87 153.81 21.97 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.572 1.17 . . . . 0.0 109.371 -166.199 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 0.517 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 87.8 m -112.3 127.82 56.1 Favored 'General case' 0 C--N 1.323 -0.574 0 O-C-N 124.437 1.086 . . . . 0.0 108.318 176.194 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.501 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 31.7 p90 -120.94 159.15 26.16 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.479 1.112 . . . . 0.0 111.04 -176.189 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 13.9 ptpt -132.93 149.99 52.2 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.433 1.083 . . . . 0.0 109.245 170.216 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 85.3 mtp -111.83 138.41 48.47 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.548 1.155 . . . . 0.0 111.056 -177.59 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 94.0 m-85 -114.33 166.24 11.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.535 1.147 . . . . 0.0 110.956 174.497 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.402 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.1 mtt -117.15 140.85 49.01 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.387 1.054 . . . . 0.0 111.036 164.377 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 93.2 mmm -47.1 -32.4 4.14 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.567 1.167 . . . . 0.0 110.977 -172.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.4 t -64.87 -63.6 1.07 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.489 1.118 . . . . 0.0 110.001 174.01 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.403 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 62.9 t0 -97.23 82.84 3.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.431 1.082 . . . . 0.0 109.268 -174.966 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.438 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.84 -19.88 50.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.29 175.32 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.8 m -72.3 -45.05 61.71 Favored 'General case' 0 C--N 1.327 -0.398 0 O-C-N 124.539 1.15 . . . . 0.0 110.433 -172.003 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . 0.403 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 39.5 mm -125.05 125.16 25.35 Favored Pre-proline 0 C--N 1.326 -0.455 0 O-C-N 124.494 1.122 . . . . 0.0 109.299 -174.273 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 74.3 Cg_endo -72.55 158.52 50.8 Favored 'Trans proline' 0 C--N 1.358 1.072 0 O-C-N 124.478 1.778 . . . . 0.0 110.883 178.546 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 33.9 m -116.07 -22.75 4.38 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.391 0 O-C-N 124.358 1.037 . . . . 0.0 109.314 -165.528 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 42.7 mtpt -143.35 141.13 30.83 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 109.263 -179.656 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.1 mpp_? -140.02 150.06 43.95 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.464 1.102 . . . . 0.0 110.333 174.032 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -178.54 -166.9 35.48 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.565 1.166 . . . . 0.0 110.926 -176.666 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . 0.675 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 66.5 m -107.63 153.04 23.49 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 108.366 -0.976 . . . . 0.0 108.366 -175.031 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.473 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.9 tt -160.14 162.24 1.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.567 1.167 . . . . 0.0 109.244 168.461 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.4 p-10 -89.01 -47.6 8.01 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.513 1.133 . . . . 0.0 109.252 179.636 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.9 t -113.95 127.76 71.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.52 1.138 . . . . 0.0 109.282 -178.461 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . 0.414 ' HA ' ' HG ' ' A' ' 53' ' ' CYS . 48.0 t -69.75 123.21 88.14 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 108.405 -173.171 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . 0.473 ' HD3' HD13 ' A' ' 39' ' ' ILE . 52.2 Cg_endo -70.01 138.57 37.34 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.468 1.772 . . . . 0.0 111.049 -179.327 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.02 157.74 36.95 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.485 1.116 . . . . 0.0 109.252 -178.684 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 94.2 m-20 -74.4 143.59 44.71 Favored 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.474 1.109 . . . . 0.0 109.267 -174.41 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 88.4 p -110.78 176.83 4.88 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.509 1.131 . . . . 0.0 110.064 177.687 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.1 -27.22 57.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.443 1.09 . . . . 0.0 109.308 -176.629 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.3 mt -95.5 -48.62 5.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.61 1.194 . . . . 0.0 109.214 -172.261 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 28.7 m -124.16 146.54 29.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.441 1.088 . . . . 0.0 109.299 -175.657 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.7 tttt -106.07 145.58 31.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.453 1.096 . . . . 0.0 109.337 179.156 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 97.9 m-85 -117.04 124.4 49.2 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.499 1.124 . . . . 0.0 110.993 -178.801 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . 0.402 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 60.0 t -123.68 127.47 73.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.492 1.12 . . . . 0.0 109.25 174.815 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . 0.501 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 9.6 m -119.53 161.97 19.7 Favored 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.537 1.148 . . . . 0.0 108.275 -178.586 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.4 p -159.84 150.0 18.62 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.541 1.151 . . . . 0.0 108.323 175.472 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.0 p-10 -104.92 34.12 3.32 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.458 1.099 . . . . 0.0 109.35 -156.035 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 56' ' ' THR . . . . . 0.408 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 72.9 p -135.4 172.32 13.17 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.401 1.063 . . . . 0.0 110.408 173.742 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 39.5 m-20 -73.97 136.09 43.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.503 1.127 . . . . 0.0 109.271 -172.71 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 55.3 mtm180 50.1 31.79 5.27 Favored 'General case' 0 C--N 1.322 -0.591 0 O-C-N 124.582 1.176 . . . . 0.0 110.251 171.796 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.517 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 25.2 p -79.99 -21.07 44.06 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.469 1.106 . . . . 0.0 108.295 -175.513 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . 0.617 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 47.3 p30 . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.478 1.111 . . . . 0.0 109.351 173.908 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 96.6 mtp . . . . . 0 N--CA 1.454 -0.259 0 CA-C-O 120.499 0.19 . . . . 0.0 110.973 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 6.3 mp -69.68 179.62 2.09 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.447 1.092 . . . . 0.0 109.225 -168.068 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 46.2 mmtm -122.16 142.1 50.75 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.46 1.1 . . . . 0.0 109.283 178.451 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.682 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 58.0 m -121.03 148.53 44.01 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.503 1.127 . . . . 0.0 108.277 172.311 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 72.3 m-20 -87.13 141.25 28.8 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.666 1.229 . . . . 0.0 109.374 178.868 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 82.6 mttt -136.05 -84.1 0.38 Allowed 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.58 1.175 . . . . 0.0 109.303 175.382 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 58.7 tp -61.7 127.05 29.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.533 1.146 . . . . 0.0 109.297 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.505 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.0 m -68.52 155.23 93.21 Favored Pre-proline 0 C--N 1.324 -0.514 0 O-C-N 124.573 1.171 . . . . 0.0 109.369 -179.067 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . 0.505 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 95.5 Cg_endo -84.17 -41.25 0.65 Allowed 'Cis proline' 0 C--N 1.359 1.088 0 C-N-CA 121.028 -2.488 . . . . 0.0 110.95 0.913 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . 0.434 ' O ' ' C ' ' A' ' 10' ' ' ALA . 49.0 mm -114.97 -22.25 4.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.552 1.158 . . . . 0.0 109.356 -167.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . 0.434 ' C ' ' O ' ' A' ' 9' ' ' ILE . . . -40.41 134.91 1.61 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.626 1.204 . . . . 0.0 109.424 -170.897 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 51.5 p90 -132.94 158.49 42.49 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.428 1.08 . . . . 0.0 110.969 -172.655 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 87.9 mttt -121.76 153.55 38.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.624 1.203 . . . . 0.0 109.34 179.726 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 85.0 m -87.21 126.8 35.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 110.353 -171.082 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . 0.638 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 96.3 m -69.46 142.0 91.48 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.543 1.152 . . . . 0.0 108.328 179.299 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 93.3 Cg_endo -75.95 154.72 38.33 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.607 1.846 . . . . 0.0 110.88 -179.92 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -57.4 135.18 56.53 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 110.288 175.669 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 99.61 -21.1 46.77 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.526 1.142 . . . . 0.0 110.967 -177.547 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 83.5 mttt -103.78 152.32 22.02 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.566 0.803 . . . . 0.0 109.272 171.276 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.7 t-20 -135.16 -49.62 0.74 Allowed 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.451 1.095 . . . . 0.0 109.394 -170.381 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 37.2 mt -88.22 157.83 18.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 109.277 -166.932 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 0.401 ' HB3' ' ND2' ' A' ' 60' ' ' ASN . 88.4 m -109.67 136.78 48.47 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.489 1.118 . . . . 0.0 108.347 171.699 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.506 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 30.9 p90 -122.46 155.81 35.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.45 1.094 . . . . 0.0 111.034 177.638 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.421 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 17.3 ptpt -131.88 147.39 52.47 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.443 1.089 . . . . 0.0 109.445 172.601 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 89.8 mtp -112.88 135.74 53.3 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.522 1.139 . . . . 0.0 111.032 -173.002 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.438 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 90.0 m-85 -115.01 168.13 10.19 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.526 1.142 . . . . 0.0 111.025 175.418 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 94.7 mtp -120.87 145.21 47.87 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 0.0 111.031 172.715 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 94.9 mmm -52.72 -22.36 5.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.433 1.083 . . . . 0.0 110.982 176.906 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 46.8 t -69.37 -69.3 0.35 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 0.0 109.986 168.765 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.435 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 67.0 t0 -104.45 91.87 4.08 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 0.0 109.317 -174.737 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 2.3 mm? -79.84 -28.43 40.1 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.643 1.214 . . . . 0.0 109.334 176.077 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 97.4 m -67.54 -42.9 81.96 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.539 1.149 . . . . 0.0 110.362 -169.72 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . 0.435 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 38.5 mm -124.84 126.67 25.28 Favored Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.43 1.081 . . . . 0.0 109.383 -174.059 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . 0.421 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 65.9 Cg_endo -70.85 156.44 60.5 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.475 1.776 . . . . 0.0 111.109 178.535 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 26.3 m -113.02 -29.64 2.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.605 1.191 . . . . 0.0 109.325 -164.762 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 30.8 mtpt -146.95 149.38 33.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.395 1.059 . . . . 0.0 109.347 177.487 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . 0.402 ' HB3' ' ND2' ' A' ' 60' ' ' ASN . 0.0 OUTLIER -135.74 166.94 22.09 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 110.284 174.438 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -179.79 -168.86 39.24 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.471 1.107 . . . . 0.0 111.085 -179.108 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . 0.682 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 73.4 m -109.8 153.65 24.08 Favored 'General case' 0 C--N 1.323 -0.549 0 N-CA-C 108.234 -1.025 . . . . 0.0 108.234 -177.12 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.486 HD13 ' HD3' ' A' ' 43' ' ' PRO . 12.8 tt -159.6 162.6 1.27 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.478 1.111 . . . . 0.0 109.34 170.939 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 26.4 p-10 -88.98 -47.64 7.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.157 . . . . 0.0 109.329 179.017 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.8 t -114.5 129.43 70.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.43 1.081 . . . . 0.0 109.323 -179.828 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 44.8 t -69.38 124.25 90.08 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.563 1.164 . . . . 0.0 108.319 -173.466 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . 0.486 ' HD3' HD13 ' A' ' 39' ' ' ILE . 57.3 Cg_endo -72.68 139.92 31.67 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.483 1.781 . . . . 0.0 111.015 -177.736 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.93 158.15 36.11 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.662 1.226 . . . . 0.0 109.274 -179.85 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 93.0 m-20 -74.32 143.34 44.99 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.54 1.15 . . . . 0.0 109.353 -174.171 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 94.7 p -108.53 175.46 5.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.439 1.087 . . . . 0.0 110.029 176.802 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.0 mt -75.34 -27.63 59.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 109.266 -178.011 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.8 mt -91.64 -50.73 5.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 -173.17 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.2 m -124.65 146.43 30.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.538 0 O-C-N 124.578 1.173 . . . . 0.0 109.384 -175.376 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.438 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.6 tttt -104.49 144.95 30.98 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.494 1.121 . . . . 0.0 109.294 178.813 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 97.8 m-85 -116.09 126.05 53.22 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.602 1.189 . . . . 0.0 110.996 -178.562 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 60.8 t -125.95 127.61 71.26 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.556 0 O-C-N 124.444 1.09 . . . . 0.0 109.367 173.078 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . 0.506 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 10.6 m -116.71 162.36 17.79 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.453 1.095 . . . . 0.0 108.229 -178.182 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.1 p -156.62 147.25 21.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.454 1.096 . . . . 0.0 108.411 175.769 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.6 p-10 -104.98 30.89 5.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.451 1.094 . . . . 0.0 109.281 -162.026 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 76.9 p -133.14 169.91 16.18 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.64 1.213 . . . . 0.0 110.323 177.145 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 48.2 m-20 -78.34 135.71 37.55 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.511 1.132 . . . . 0.0 109.198 -170.88 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 74.2 mtm180 54.05 32.88 16.44 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.372 1.045 . . . . 0.0 110.373 171.538 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 29.3 p -84.61 -26.7 27.71 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.408 1.068 . . . . 0.0 108.374 -178.202 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . 0.641 ' OXT' ' OD1' ' A' ' 60' ' ' ASN . 49.9 p-10 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.252 171.457 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 24.9 mmt . . . . . 0 N--CA 1.453 -0.3 0 CA-C-O 120.55 0.214 . . . . 0.0 110.88 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 7.8 mp -63.8 178.96 0.55 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.485 1.115 . . . . 0.0 109.217 -173.338 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 44.6 mmtm -120.18 136.91 54.47 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.552 1.158 . . . . 0.0 109.218 178.968 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.675 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 62.4 m -119.03 148.12 43.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.543 1.152 . . . . 0.0 108.305 178.516 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . 0.605 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 97.4 m-20 -78.73 150.68 32.42 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.459 1.099 . . . . 0.0 109.377 -175.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 63.4 mmtt -135.77 -84.87 0.38 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.507 1.13 . . . . 0.0 109.319 -179.898 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 55.2 tp -87.01 133.4 33.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 109.23 179.398 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.472 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.7 m -62.89 153.07 81.39 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 109.384 177.596 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . 0.472 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 86.6 Cg_endo -84.66 -42.1 0.53 Allowed 'Cis proline' 0 C--N 1.361 1.198 0 C-N-CA 120.882 -2.549 . . . . 0.0 111.026 2.504 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . 0.427 ' O ' ' C ' ' A' ' 10' ' ' ALA . 50.7 mm -115.25 -22.48 4.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.507 1.13 . . . . 0.0 109.317 -165.851 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . 0.427 ' C ' ' O ' ' A' ' 9' ' ' ILE . . . -41.25 133.97 2.26 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.526 1.141 . . . . 0.0 109.303 -170.726 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 50.7 p90 -137.96 162.53 33.83 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.659 1.224 . . . . 0.0 110.948 -171.677 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 95.5 mttt -124.39 155.96 37.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.614 1.196 . . . . 0.0 109.264 176.537 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 85.6 m -85.65 128.21 34.71 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.588 1.18 . . . . 0.0 110.429 -174.798 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . 0.675 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 94.1 m -69.91 143.97 92.59 Favored Pre-proline 0 C--N 1.326 -0.42 0 O-C-N 124.449 1.093 . . . . 0.0 108.291 -179.414 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 96.1 Cg_endo -75.91 155.2 38.73 Favored 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.41 1.742 . . . . 0.0 111.039 178.844 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 89.0 tt0 -56.46 136.15 54.07 Favored 'General case' 0 C--N 1.323 -0.557 0 O-C-N 124.46 1.1 . . . . 0.0 110.395 174.369 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 100.03 -23.76 34.75 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.479 1.112 . . . . 0.0 110.934 -178.481 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 82.7 mttt -101.65 153.42 19.78 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.49 0.759 . . . . 0.0 109.317 172.488 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.8 t-20 -135.88 -49.77 0.7 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.599 1.187 . . . . 0.0 109.301 -174.001 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 40.3 mt -87.31 156.37 19.66 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.585 1.178 . . . . 0.0 109.363 -163.801 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 96.5 m -111.51 132.0 54.83 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.579 1.174 . . . . 0.0 108.303 175.024 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.475 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 31.4 p90 -122.85 159.08 28.91 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.561 1.163 . . . . 0.0 110.958 -176.933 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.7 ptpt -133.23 145.55 50.64 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.461 1.101 . . . . 0.0 109.249 169.8 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 75.2 mtm -109.6 137.67 47.09 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.519 1.137 . . . . 0.0 111.029 179.898 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 75.8 m-85 -111.96 169.59 8.74 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.471 1.107 . . . . 0.0 111.016 170.964 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.403 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.2 mtt -114.34 143.04 45.54 Favored 'General case' 0 C--N 1.323 -0.565 0 O-C-N 124.577 1.173 . . . . 0.0 111.072 164.032 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 89.5 mmm -48.67 -31.34 6.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 0.0 111.118 -172.91 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.2 t -64.37 -66.63 0.52 Allowed 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.402 1.064 . . . . 0.0 110.056 173.276 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.445 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 62.5 t0 -94.23 82.68 4.14 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.588 1.18 . . . . 0.0 109.307 -175.752 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.415 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.23 -20.27 52.1 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.337 1.023 . . . . 0.0 109.409 174.73 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 92.5 m -71.29 -44.44 65.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 110.44 -172.236 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . 0.445 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 35.9 mm -125.67 125.22 24.97 Favored Pre-proline 0 C--N 1.326 -0.433 0 O-C-N 124.54 1.15 . . . . 0.0 109.317 -174.468 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 67.1 Cg_endo -71.25 159.4 52.03 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.517 1.799 . . . . 0.0 110.96 178.207 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 23.1 m -113.06 -28.52 2.47 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.521 1.138 . . . . 0.0 109.306 -164.818 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 35.3 mtpt -147.43 146.45 29.58 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.586 1.179 . . . . 0.0 109.273 -179.87 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -139.78 149.64 43.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.424 1.077 . . . . 0.0 110.288 176.062 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -171.67 -171.95 37.23 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.5 1.125 . . . . 0.0 110.994 -172.156 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . 0.675 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 71.7 m -104.73 152.6 22.33 Favored 'General case' 0 C--N 1.326 -0.452 0 N-CA-C 108.239 -1.023 . . . . 0.0 108.239 -177.619 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.474 HD13 ' HD3' ' A' ' 43' ' ' PRO . 11.9 tt -158.12 162.26 1.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.141 . . . . 0.0 109.235 169.578 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 22.6 p-10 -89.27 -49.15 6.89 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.431 1.082 . . . . 0.0 109.274 -179.566 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.6 t -114.3 129.24 70.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.509 1.131 . . . . 0.0 109.404 -177.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 47.0 t -69.83 121.0 81.27 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.559 1.162 . . . . 0.0 108.194 -173.618 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . 0.474 ' HD3' HD13 ' A' ' 39' ' ' ILE . 56.2 Cg_endo -72.05 139.7 33.26 Favored 'Trans proline' 0 C--N 1.361 1.22 0 O-C-N 124.485 1.781 . . . . 0.0 111.083 -179.048 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.72 159.94 33.57 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 0.0 109.363 179.277 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.7 m-20 -72.43 143.27 48.56 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 0.0 109.269 -174.344 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 90.7 p -108.58 176.08 5.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 110.009 176.844 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.46 -24.89 53.88 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 0.0 109.275 -176.418 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.6 mt -97.73 -48.58 5.16 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.539 1.149 . . . . 0.0 109.289 -172.091 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.4 m -125.11 146.31 30.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.556 1.16 . . . . 0.0 109.26 -175.021 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.9 tttt -103.45 145.14 30.44 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.149 . . . . 0.0 109.332 179.82 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 97.1 m-85 -116.62 125.75 52.25 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.442 1.089 . . . . 0.0 110.955 -177.715 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . 0.412 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 61.3 t -124.69 130.61 73.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.409 1.068 . . . . 0.0 109.292 172.176 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . 0.475 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 4.5 m -121.01 163.2 18.66 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.5 1.125 . . . . 0.0 108.282 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.0 p -161.53 150.03 15.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.574 1.171 . . . . 0.0 108.275 173.875 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 47.7 p-10 -105.28 33.52 3.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 109.282 -161.33 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 56' ' ' THR . . . . . 0.41 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 67.0 p -134.38 171.16 14.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.369 1.043 . . . . 0.0 110.406 177.009 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 57.2 m-20 -78.98 135.65 36.98 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.459 1.1 . . . . 0.0 109.181 -171.221 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 73.4 mtm180 53.21 32.35 13.21 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.504 1.128 . . . . 0.0 110.353 173.029 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.41 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 26.4 p -85.72 -22.16 27.93 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.514 1.134 . . . . 0.0 108.209 -174.499 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . 0.605 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 51.7 p30 . . . . . 0 C--N 1.324 -0.527 0 O-C-N 124.527 1.142 . . . . 0.0 109.347 174.342 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 29.7 mmt . . . . . 0 N--CA 1.454 -0.243 0 CA-C-O 120.551 0.215 . . . . 0.0 110.939 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 2.6 mp -66.84 -179.2 0.85 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.126 . . . . 0.0 109.345 179.492 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 93.0 mttt -132.39 137.85 47.48 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 0.0 109.252 -177.555 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.648 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 67.6 m -122.27 154.87 36.98 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.466 1.104 . . . . 0.0 108.301 -178.684 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . 0.411 ' HB2' ' OXT' ' A' ' 60' ' ' ASN . 77.7 m-20 -89.32 144.27 26.21 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.496 1.122 . . . . 0.0 109.286 -177.388 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 84.6 mttt -137.05 -84.85 0.33 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.442 1.089 . . . . 0.0 109.257 173.612 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 57.1 tp -62.33 133.84 55.65 Favored 'General case' 0 C--N 1.323 -0.568 0 O-C-N 124.677 1.236 . . . . 0.0 109.358 -179.445 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.469 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 34.7 m -72.06 152.93 92.78 Favored Pre-proline 0 C--N 1.324 -0.522 0 O-C-N 124.667 1.23 . . . . 0.0 109.262 -179.668 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . 0.469 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 74.6 Cg_endo -87.79 -41.66 0.44 Allowed 'Cis proline' 0 C--N 1.359 1.103 0 C-N-CA 120.932 -2.528 . . . . 0.0 110.992 3.655 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . 0.415 ' HA ' HD11 ' A' ' 9' ' ' ILE . 50.8 mm -115.29 -15.91 9.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.415 1.072 . . . . 0.0 109.264 -169.696 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . 0.408 ' C ' ' O ' ' A' ' 9' ' ' ILE . . . -42.5 134.29 3.1 Favored 'General case' 0 C--N 1.323 -0.557 0 O-C-N 124.558 1.161 . . . . 0.0 109.216 -171.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 34.7 p90 -136.75 155.47 49.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.542 1.151 . . . . 0.0 111.075 -172.559 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 92.2 mttt -123.03 153.6 39.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.416 1.073 . . . . 0.0 109.339 -178.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 91.4 m -86.01 130.06 34.65 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.505 1.128 . . . . 0.0 110.511 -172.55 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . 0.648 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 93.6 m -69.16 146.13 96.73 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.47 1.106 . . . . 0.0 108.332 -177.638 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 84.9 Cg_endo -74.41 154.71 45.73 Favored 'Trans proline' 0 C--N 1.361 1.22 0 O-C-N 124.443 1.759 . . . . 0.0 111.024 178.156 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -55.92 135.25 52.36 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.492 1.12 . . . . 0.0 110.32 -178.842 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 99.12 -20.79 48.75 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.596 1.185 . . . . 0.0 111.133 -179.914 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 72.3 mmtt -99.2 149.95 22.56 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.385 0.697 . . . . 0.0 109.361 176.505 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.6 t-20 -135.0 -50.01 0.75 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.493 1.121 . . . . 0.0 109.256 -168.633 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 53.6 mt -87.07 156.06 19.89 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.464 1.103 . . . . 0.0 109.217 -166.499 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 99.3 m -110.31 123.23 49.45 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.384 1.052 . . . . 0.0 108.252 174.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.498 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 27.9 p90 -115.49 155.87 26.72 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.508 1.13 . . . . 0.0 110.94 -177.025 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.434 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 17.0 ptpt -132.1 148.07 52.47 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.603 1.19 . . . . 0.0 109.174 175.873 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 76.5 mtm -116.09 134.08 55.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 111.004 -175.381 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.422 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 74.8 m-85 -110.8 167.55 10.15 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.444 1.09 . . . . 0.0 110.911 175.055 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.417 ' O ' HD13 ' A' ' 30' ' ' LEU . 65.9 mtt -117.68 142.91 46.69 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.564 1.165 . . . . 0.0 111.003 165.498 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 91.2 mmm -46.75 -30.35 2.37 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.382 1.051 . . . . 0.0 110.918 -174.24 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.5 t -59.75 -75.97 0.05 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.466 1.104 . . . . 0.0 109.997 171.921 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.451 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 63.0 t0 -92.88 86.02 5.34 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.445 1.091 . . . . 0.0 109.445 -175.149 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.487 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -77.88 -21.22 51.63 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.482 1.114 . . . . 0.0 109.269 176.142 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 91.0 m -72.99 -43.53 62.1 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.511 1.132 . . . . 0.0 110.44 -172.161 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . 0.451 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 41.7 mm -124.32 124.94 25.75 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 109.314 -175.911 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . 0.434 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 60.6 Cg_endo -68.87 158.34 58.27 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.556 1.819 . . . . 0.0 110.958 177.092 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 22.5 m -110.52 -32.65 2.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.477 1.11 . . . . 0.0 109.331 -166.206 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 31.2 mtpt -149.87 149.9 31.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.416 1.072 . . . . 0.0 109.317 178.206 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . 0.408 ' HB3' ' ND2' ' A' ' 60' ' ' ASN . 1.5 mpp_? -135.32 171.57 14.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.418 1.074 . . . . 0.0 110.277 176.705 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -177.66 -167.55 36.0 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.591 1.182 . . . . 0.0 111.075 -179.847 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . 0.641 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 83.7 m -110.58 149.07 30.92 Favored 'General case' 0 C--N 1.324 -0.526 0 N-CA-C 108.25 -1.018 . . . . 0.0 108.25 -177.417 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.463 HD13 ' HD3' ' A' ' 43' ' ' PRO . 14.0 tt -159.93 161.7 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.327 -0.395 0 O-C-N 124.515 1.134 . . . . 0.0 109.334 171.967 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.5 p-10 -88.56 -46.83 8.77 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.431 1.082 . . . . 0.0 109.345 179.761 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 66.6 t -113.67 128.81 70.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.564 1.165 . . . . 0.0 109.255 -178.829 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 49.1 t -69.47 122.32 85.2 Favored Pre-proline 0 C--N 1.328 -0.366 0 O-C-N 124.405 1.065 . . . . 0.0 108.319 -174.393 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . 0.463 ' HD3' HD13 ' A' ' 39' ' ' ILE . 48.2 Cg_endo -69.6 139.81 41.71 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.536 1.809 . . . . 0.0 110.936 -179.277 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.9 158.81 34.87 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.465 1.103 . . . . 0.0 109.351 -179.437 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 95.1 m-20 -74.12 145.46 44.32 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.387 1.055 . . . . 0.0 109.302 -173.691 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 86.5 p -111.56 177.43 4.65 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 0.0 109.978 176.611 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.1 mt -74.71 -32.2 62.09 Favored 'General case' 0 C--N 1.327 -0.394 0 O-C-N 124.456 1.098 . . . . 0.0 109.296 -177.512 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 94.9 mt -91.86 -47.72 7.17 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.571 1.169 . . . . 0.0 109.323 -171.266 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.1 m -124.76 147.31 29.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.551 1.157 . . . . 0.0 109.319 -175.45 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.422 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.8 tttt -107.11 145.39 32.53 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.576 1.172 . . . . 0.0 109.269 -179.946 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 97.7 m-85 -117.52 123.86 47.3 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.524 1.14 . . . . 0.0 110.976 -177.325 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 61.2 t -125.04 131.4 72.58 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.551 0 O-C-N 124.501 1.125 . . . . 0.0 109.379 173.751 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . 0.498 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 20.6 m -118.1 156.43 28.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.125 . . . . 0.0 108.233 -178.569 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 3.9 p -151.84 144.21 24.08 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.468 1.105 . . . . 0.0 108.319 175.617 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.2 p-10 -102.88 34.42 2.86 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.406 1.066 . . . . 0.0 109.183 -161.153 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 77.2 p -135.08 170.55 15.74 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 110.396 176.187 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 52.6 m-20 -80.7 139.61 36.05 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.444 1.09 . . . . 0.0 109.221 -172.598 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 75.4 mtm180 54.12 33.7 18.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 110.355 171.03 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 19.2 p -85.03 -33.06 22.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 108.267 -176.872 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . 0.48 ' OXT' ' OD1' ' A' ' 60' ' ' ASN . 48.5 p30 . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.525 1.14 . . . . 0.0 109.319 -178.218 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 4.6 mpp? . . . . . 0 N--CA 1.454 -0.231 0 CA-C-O 120.562 0.22 . . . . 0.0 110.991 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 81.8 mt -82.35 -178.18 6.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.377 1.048 . . . . 0.0 109.176 -175.636 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 91.1 mttt -128.2 135.87 50.3 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.41 1.069 . . . . 0.0 109.301 178.534 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.741 ' HG ' ' HA ' ' A' ' 38' ' ' CYS . 82.7 m -123.63 153.12 41.19 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.452 1.095 . . . . 0.0 108.287 174.306 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . 0.549 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 99.2 m-20 -77.51 159.98 28.96 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.514 1.134 . . . . 0.0 109.226 -170.647 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 36.5 ttpt -137.64 -84.91 0.31 Allowed 'General case' 0 C--N 1.327 -0.413 0 O-C-N 124.514 1.133 . . . . 0.0 109.293 179.503 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 50.3 tp -106.83 138.42 43.02 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.519 1.137 . . . . 0.0 109.397 -178.351 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.425 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.0 m -61.46 151.3 77.81 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.411 1.069 . . . . 0.0 109.243 175.469 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . 0.425 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 86.2 Cg_endo -83.75 -41.07 0.7 Allowed 'Cis proline' 0 C--N 1.36 1.168 0 C-N-CA 121.061 -2.475 . . . . 0.0 110.993 3.197 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . 0.407 ' O ' ' C ' ' A' ' 10' ' ' ALA . 50.9 mm -115.92 -23.84 3.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.423 1.077 . . . . 0.0 109.29 -165.418 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . 0.407 ' C ' ' O ' ' A' ' 9' ' ' ILE . . . -42.87 134.12 3.41 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.387 1.054 . . . . 0.0 109.335 -171.493 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 52.3 p90 -140.49 164.92 28.86 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 0.0 110.978 -171.426 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 97.8 mttt -109.93 147.91 32.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.35 1.031 . . . . 0.0 109.343 172.338 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 97.7 m -84.97 124.94 32.26 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.398 1.061 . . . . 0.0 110.423 174.84 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . 0.586 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 93.7 m -69.26 142.18 92.24 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.577 1.173 . . . . 0.0 108.347 -170.14 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.419 ' HG2' ' CD ' ' A' ' 18' ' ' LYS . 97.0 Cg_endo -71.87 154.28 58.48 Favored 'Trans proline' 0 C--N 1.359 1.118 0 O-C-N 124.515 1.797 . . . . 0.0 110.999 173.547 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.9 135.7 56.92 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.559 1.162 . . . . 0.0 110.314 178.94 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 99.74 -22.25 41.28 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.402 1.063 . . . . 0.0 111.021 177.706 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.758 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -90.0 154.23 19.98 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 0.76 . . . . 0.0 109.289 177.267 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 39.9 t30 -152.78 -29.02 0.15 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.486 1.116 . . . . 0.0 109.334 -165.464 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 39.2 mt -93.6 152.7 18.84 Favored 'General case' 0 C--N 1.323 -0.563 0 O-C-N 124.644 1.215 . . . . 0.0 109.346 -179.183 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 0.51 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 92.4 m -113.44 133.46 55.19 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.426 1.079 . . . . 0.0 108.294 169.827 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.443 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 26.9 p90 -122.17 156.47 33.62 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.605 1.191 . . . . 0.0 110.986 -176.11 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 15.6 ptpt -131.96 149.93 52.29 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.364 1.04 . . . . 0.0 109.318 169.379 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' MET . . . . . 0.414 ' HB2' ' HB2' ' A' ' 35' ' ' LYS . 76.8 mtp -117.26 136.42 53.1 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.366 1.041 . . . . 0.0 110.951 -175.569 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 96.3 m-85 -114.36 165.63 12.51 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 111.027 175.298 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.409 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.7 mtt -114.72 142.4 46.56 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.447 1.092 . . . . 0.0 111.08 164.582 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.3 mmm -47.4 -30.65 3.44 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.612 1.195 . . . . 0.0 111.023 -173.596 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.3 t -65.04 -66.63 0.52 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.616 1.198 . . . . 0.0 109.946 173.28 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 63.2 t0 -95.16 83.48 3.91 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.576 1.173 . . . . 0.0 109.294 -175.098 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.432 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.54 -19.97 51.71 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.532 1.145 . . . . 0.0 109.24 175.349 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 94.6 m -72.53 -45.23 60.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.552 1.157 . . . . 0.0 110.352 -171.508 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.7 mm -125.61 124.97 25.01 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.616 1.198 . . . . 0.0 109.295 -174.079 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 73.1 Cg_endo -72.58 156.82 53.46 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.594 1.839 . . . . 0.0 111.039 178.026 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 34.5 m -117.54 -22.52 4.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.552 1.157 . . . . 0.0 109.351 -165.572 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.414 ' HB2' ' HB2' ' A' ' 24' ' ' MET . 47.4 mtpt -140.7 135.95 32.12 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.558 1.161 . . . . 0.0 109.285 -179.497 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.3 mpp_? -139.99 150.06 44.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.411 1.069 . . . . 0.0 110.341 176.708 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -178.36 -164.96 32.28 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.518 1.136 . . . . 0.0 111.063 -176.402 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . 0.741 ' HA ' ' HG ' ' A' ' 3' ' ' CYS . 65.6 m -107.3 152.9 23.5 Favored 'General case' 0 C--N 1.326 -0.414 0 N-CA-C 108.334 -0.987 . . . . 0.0 108.334 -175.687 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.481 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.7 tt -160.26 162.19 1.29 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.541 0 O-C-N 124.581 1.176 . . . . 0.0 109.272 168.79 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.2 p-10 -89.97 -48.22 7.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.352 1.032 . . . . 0.0 109.231 179.204 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 66.6 t -114.0 127.27 71.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.521 1.138 . . . . 0.0 109.246 -177.278 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . 0.454 ' HA ' ' HG ' ' A' ' 53' ' ' CYS . 47.5 t -69.93 123.53 88.89 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.581 1.175 . . . . 0.0 108.341 -173.154 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . 0.481 ' HD3' HD13 ' A' ' 39' ' ' ILE . 56.9 Cg_endo -71.18 138.99 34.48 Favored 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.466 1.771 . . . . 0.0 111.006 -179.736 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.89 157.69 36.94 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.412 1.07 . . . . 0.0 109.337 -178.834 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 95.4 m-20 -74.13 143.85 45.14 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.474 1.109 . . . . 0.0 109.365 -174.243 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 86.8 p -111.26 176.69 4.92 Favored 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.561 1.163 . . . . 0.0 109.959 178.487 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.02 -27.06 57.22 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.42 1.075 . . . . 0.0 109.298 -176.876 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.0 mt -95.4 -48.5 5.84 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.53 1.144 . . . . 0.0 109.318 -172.167 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 28.7 m -124.71 146.87 29.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.502 1.126 . . . . 0.0 109.169 -175.54 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.8 tttt -106.21 145.36 31.65 Favored 'General case' 0 C--N 1.327 -0.386 0 O-C-N 124.395 1.06 . . . . 0.0 109.312 178.805 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.0 m-85 -116.44 126.9 54.06 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.478 1.111 . . . . 0.0 111.04 -178.606 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 62.0 t -124.74 127.85 72.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.132 . . . . 0.0 109.285 173.402 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . 0.454 ' HG ' ' HA ' ' A' ' 42' ' ' CYS . 8.9 m -119.67 161.68 20.29 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.573 1.171 . . . . 0.0 108.37 -179.187 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.1 p -160.05 149.96 18.21 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.527 1.142 . . . . 0.0 108.268 175.595 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.6 p-10 -104.07 33.41 3.47 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.527 1.142 . . . . 0.0 109.327 -156.258 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 56' ' ' THR . . . . . 0.403 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 77.1 p -135.94 172.81 12.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.558 1.161 . . . . 0.0 110.381 175.227 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 32.2 m-20 -75.56 137.46 40.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.586 1.179 . . . . 0.0 109.172 -172.831 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 76.0 mtm180 49.89 32.44 5.5 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.408 1.068 . . . . 0.0 110.254 171.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.51 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 23.0 p -82.69 -21.7 34.81 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.56 1.162 . . . . 0.0 108.328 -175.455 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . 0.549 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 43.3 p30 . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.496 1.123 . . . . 0.0 109.33 175.119 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 97.3 mtp . . . . . 0 N--CA 1.452 -0.34 0 CA-C-O 120.387 0.137 . . . . 0.0 111.056 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 4.0 mp -66.0 179.09 0.96 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.546 1.154 . . . . 0.0 109.377 -168.059 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 28.4 mmtp -121.82 137.07 54.92 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.416 1.072 . . . . 0.0 109.315 177.587 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.698 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 67.7 m -120.54 149.98 41.57 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 108.306 178.706 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . 0.56 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 96.6 m-20 -80.18 153.41 28.63 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 0.0 109.385 -173.453 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 65.0 mmtt -136.3 -84.77 0.36 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.387 1.054 . . . . 0.0 109.335 178.661 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 51.2 tp -87.08 137.34 32.43 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 0.0 109.326 -179.876 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.458 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.6 m -64.0 153.32 85.2 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.116 . . . . 0.0 109.294 176.789 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . 0.458 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 96.4 Cg_endo -84.48 -43.2 0.45 Allowed 'Cis proline' 0 C--N 1.36 1.152 0 C-N-CA 120.922 -2.532 . . . . 0.0 111.051 1.259 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . 0.436 ' O ' HG21 ' A' ' 9' ' ' ILE . 50.5 mm -116.74 -15.94 9.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 109.267 -165.652 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . 0.401 ' C ' ' O ' ' A' ' 9' ' ' ILE . . . -43.32 133.03 4.28 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.298 0.999 . . . . 0.0 109.3 -173.02 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 52.3 p90 -137.24 161.64 35.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.125 . . . . 0.0 111.021 -172.758 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 95.8 mttt -124.87 156.98 37.03 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.571 1.17 . . . . 0.0 109.284 176.153 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 88.2 m -84.05 129.03 34.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.39 1.056 . . . . 0.0 110.388 -175.696 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . 0.661 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 84.3 m -69.21 149.57 97.5 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.132 . . . . 0.0 108.299 -177.278 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.433 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 73.8 Cg_endo -70.81 155.76 61.87 Favored 'Trans proline' 0 C--N 1.362 1.245 0 O-C-N 124.386 1.729 . . . . 0.0 110.985 177.838 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -58.12 132.23 52.88 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.445 1.09 . . . . 0.0 110.273 176.563 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 95.53 -18.3 57.66 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.622 1.202 . . . . 0.0 110.997 178.418 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.433 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 12.4 mptt -93.51 149.73 21.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 0.742 . . . . 0.0 109.327 173.278 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.7 t-20 -136.12 -49.38 0.68 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.387 1.055 . . . . 0.0 109.182 -169.405 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 44.7 mt -87.37 154.98 20.24 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.413 1.071 . . . . 0.0 109.339 -165.663 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 96.4 m -112.75 127.59 56.18 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.577 1.173 . . . . 0.0 108.345 175.575 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.522 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 30.4 p90 -120.2 159.33 25.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.555 1.16 . . . . 0.0 110.993 -176.518 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 14.1 ptpt -133.23 148.83 52.01 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.495 1.122 . . . . 0.0 109.336 171.935 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 91.1 mtp -110.25 138.55 46.48 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.508 1.13 . . . . 0.0 111.049 -177.63 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.405 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 96.5 m-85 -116.42 168.54 10.06 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.529 1.143 . . . . 0.0 110.976 172.381 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.42 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.9 mtt -117.01 141.98 47.54 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.499 1.124 . . . . 0.0 111.014 165.032 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.6 mmm -48.59 -31.52 6.74 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.464 1.102 . . . . 0.0 110.965 -171.659 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.0 t -62.28 -71.41 0.16 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.12 . . . . 0.0 110.061 170.93 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 62.5 t0 -90.94 83.51 5.66 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.127 . . . . 0.0 109.263 -175.042 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.42 HD13 ' O ' ' A' ' 26' ' ' MET . 0.0 OUTLIER -78.57 -20.51 50.4 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.427 1.08 . . . . 0.0 109.363 174.16 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 92.0 m -71.41 -44.94 63.95 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.524 1.14 . . . . 0.0 110.396 -170.676 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 37.0 mm -125.28 125.01 25.22 Favored Pre-proline 0 C--N 1.324 -0.53 0 O-C-N 124.513 1.133 . . . . 0.0 109.261 -174.368 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 64.3 Cg_endo -72.03 158.22 52.88 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.47 1.773 . . . . 0.0 111.029 178.888 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 31.9 m -116.45 -23.36 4.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.453 1.096 . . . . 0.0 109.177 -165.24 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 35.1 mtpt -144.23 144.19 31.4 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.543 1.152 . . . . 0.0 109.263 178.974 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.1 mpp_? -138.94 150.14 45.56 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.463 1.102 . . . . 0.0 110.325 172.385 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -173.68 -171.17 37.93 Favored Glycine 0 CA--C 1.529 0.913 0 O-C-N 124.6 1.188 . . . . 0.0 111.072 -174.299 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . 0.698 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 73.9 m -107.04 152.72 23.63 Favored 'General case' 0 C--N 1.324 -0.504 0 N-CA-C 108.298 -1.001 . . . . 0.0 108.298 -176.191 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.459 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.2 tt -159.94 161.88 1.4 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.59 1.181 . . . . 0.0 109.217 169.176 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 24.5 p-10 -88.92 -47.07 8.42 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.64 1.213 . . . . 0.0 109.368 179.824 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.7 t -114.05 129.56 69.78 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.429 0 O-C-N 124.441 1.088 . . . . 0.0 109.26 -179.015 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 46.6 t -69.99 122.58 86.52 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 108.366 -173.565 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . 0.459 ' HD3' HD13 ' A' ' 39' ' ' ILE . 46.3 Cg_endo -70.23 138.63 36.75 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.506 1.793 . . . . 0.0 110.938 -178.73 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.45 158.07 36.69 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.432 1.083 . . . . 0.0 109.262 179.946 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 95.6 m-20 -74.05 143.18 45.58 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.513 1.133 . . . . 0.0 109.301 -174.214 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 94.7 p -109.07 176.31 5.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.581 1.175 . . . . 0.0 109.92 176.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.1 mt -75.65 -25.75 57.11 Favored 'General case' 0 N--CA 1.452 -0.358 0 O-C-N 124.484 1.115 . . . . 0.0 109.426 -177.214 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.2 mt -96.32 -49.53 5.16 Favored 'General case' 0 C--N 1.327 -0.402 0 O-C-N 124.387 1.054 . . . . 0.0 109.229 -172.137 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.6 m -124.44 145.48 31.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.459 1.099 . . . . 0.0 109.362 -175.006 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.405 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.8 tttt -105.4 145.53 30.68 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.587 1.179 . . . . 0.0 109.295 179.868 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.3 m-85 -116.78 125.99 52.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.102 . . . . 0.0 111.017 -178.558 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . 0.408 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 60.4 t -124.1 129.37 74.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.552 1.158 . . . . 0.0 109.267 172.955 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . 0.522 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 9.8 m -119.08 162.07 19.21 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.44 1.088 . . . . 0.0 108.232 -178.523 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.1 p -157.89 149.64 21.8 Favored 'General case' 0 C--N 1.327 -0.396 0 O-C-N 124.507 1.129 . . . . 0.0 108.285 173.488 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 47.7 p-10 -104.75 32.56 4.06 Favored 'General case' 0 C--N 1.323 -0.585 0 O-C-N 124.447 1.092 . . . . 0.0 109.299 -160.128 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 56' ' ' THR . . . . . 0.404 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 71.9 p -134.26 170.69 15.32 Favored 'General case' 0 C--N 1.327 -0.407 0 O-C-N 124.41 1.069 . . . . 0.0 110.433 176.449 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 53.9 m-20 -77.18 135.62 38.53 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.598 1.186 . . . . 0.0 109.305 -172.024 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 47.1 mtm180 55.04 30.41 14.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.551 1.157 . . . . 0.0 110.284 171.101 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.404 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 29.7 p -85.04 -23.1 28.74 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.486 1.116 . . . . 0.0 108.142 -173.586 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . 0.56 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 50.5 p30 . . . . . 0 C--N 1.324 -0.521 0 O-C-N 124.455 1.097 . . . . 0.0 109.371 177.394 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 46.4 mmtm . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.385 -0.598 . . . . 0.0 109.385 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.764 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 78.4 m -113.45 147.13 38.41 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.556 1.16 . . . . 0.0 108.337 178.719 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 9.9 t30 -91.92 133.17 35.92 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.538 1.149 . . . . 0.0 109.318 -171.379 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 30.9 mmmt -130.93 -82.7 0.53 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.546 1.154 . . . . 0.0 109.273 -172.573 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.522 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 59.5 tp -84.82 132.72 34.37 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.516 1.135 . . . . 0.0 109.275 -178.68 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.495 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 34.4 m -68.01 152.81 96.14 Favored Pre-proline 0 C--N 1.327 -0.412 0 O-C-N 124.485 1.116 . . . . 0.0 109.326 178.946 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 8' ' ' PRO . . . . . 0.495 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 92.4 Cg_endo -83.83 -40.79 0.73 Allowed 'Cis proline' 0 C--N 1.359 1.127 0 C-N-CA 121.048 -2.48 . . . . 0.0 111.009 1.869 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 9' ' ' ILE . . . . . 0.428 ' O ' ' C ' ' A' ' 10' ' ' ALA . 50.1 mm -115.43 -22.75 4.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 109.314 -167.246 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.522 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -41.4 135.25 2.07 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.581 1.176 . . . . 0.0 109.347 -170.759 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 44.5 p90 -137.85 162.76 33.15 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.487 1.117 . . . . 0.0 110.925 -168.108 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 95.5 mttt -115.53 149.53 38.03 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.559 1.162 . . . . 0.0 109.315 174.327 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 93.2 m -87.25 125.27 34.1 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.44 1.088 . . . . 0.0 110.461 -174.92 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.53 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 84.1 m -69.46 147.11 96.79 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.446 1.091 . . . . 0.0 108.347 -179.233 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 15' ' ' PRO . . . . . 0.4 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 72.9 Cg_endo -72.46 154.7 55.59 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.387 1.73 . . . . 0.0 110.979 178.665 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.36 133.18 54.92 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.437 1.086 . . . . 0.0 110.228 175.731 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 98.52 -23.67 35.27 Favored Glycine 0 CA--C 1.531 1.086 0 O-C-N 124.456 1.098 . . . . 0.0 110.997 -179.493 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.708 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -92.94 151.94 19.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.618 0.834 . . . . 0.0 109.308 174.881 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.6 t-20 -135.69 -48.56 0.69 Allowed 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.506 1.129 . . . . 0.0 109.222 -172.071 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 50.5 mt -87.73 156.03 19.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 109.321 -166.205 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 99.0 m -113.35 135.65 53.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.601 1.188 . . . . 0.0 108.309 173.221 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.475 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 36.0 p90 -123.3 158.62 30.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.128 . . . . 0.0 110.938 -178.512 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.447 ' HB3' ' HB2' ' A' ' 60' ' ' ASN . 17.7 ptpt -129.89 148.31 51.74 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.596 1.185 . . . . 0.0 109.251 168.912 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 89.9 mtp -111.22 137.8 48.47 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.461 1.1 . . . . 0.0 110.97 -176.097 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 93.2 m-85 -114.31 165.79 12.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.127 . . . . 0.0 110.97 174.739 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 94.7 mtp -122.3 145.17 48.49 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.497 1.123 . . . . 0.0 111.026 173.074 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 95.0 mmm -52.53 -23.51 6.43 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.454 1.096 . . . . 0.0 110.998 176.201 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.1 t -71.42 -69.96 0.35 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.454 1.096 . . . . 0.0 110.07 169.449 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 66.1 t0 -102.22 91.27 4.22 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 109.242 -173.937 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.424 HD13 ' HA ' ' A' ' 30' ' ' LEU . 2.2 mm? -80.26 -29.54 38.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.111 . . . . 0.0 109.343 175.332 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 97.8 m -66.89 -42.81 84.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 110.365 -169.647 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.6 mm -125.12 126.06 25.23 Favored Pre-proline 0 C--N 1.324 -0.534 0 O-C-N 124.424 1.078 . . . . 0.0 109.292 -175.161 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 57.8 Cg_endo -69.48 155.28 67.27 Favored 'Trans proline' 0 C--N 1.362 1.253 0 O-C-N 124.469 1.773 . . . . 0.0 110.924 179.107 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 31.2 m -114.02 -22.83 4.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.531 1.144 . . . . 0.0 109.253 -163.633 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 31.4 mtpt -144.8 144.81 31.35 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.497 1.123 . . . . 0.0 109.316 179.719 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.3 mpp_? -139.39 150.67 45.56 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.525 1.141 . . . . 0.0 110.254 172.786 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -175.56 -168.84 36.53 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.432 1.083 . . . . 0.0 111.067 -175.081 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 38' ' ' CYS . . . . . 0.764 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 75.1 m -110.85 153.49 25.35 Favored 'General case' 0 C--N 1.325 -0.458 0 N-CA-C 108.302 -0.999 . . . . 0.0 108.302 -175.333 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.477 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.4 tt -160.38 162.35 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.521 1.138 . . . . 0.0 109.262 169.089 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 26.0 p-10 -88.34 -47.96 8.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.371 1.044 . . . . 0.0 109.279 179.24 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.9 t -113.8 128.47 70.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.418 0 O-C-N 124.487 1.117 . . . . 0.0 109.319 -179.047 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.5 t -69.67 123.32 88.31 Favored Pre-proline 0 C--N 1.326 -0.446 0 O-C-N 124.518 1.136 . . . . 0.0 108.418 -173.116 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 43' ' ' PRO . . . . . 0.477 ' HD3' HD13 ' A' ' 39' ' ' ILE . 52.0 Cg_endo -70.54 138.69 35.88 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.51 1.795 . . . . 0.0 111.081 -178.933 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.59 156.55 38.74 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.425 1.078 . . . . 0.0 109.245 -179.215 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 91.7 m-20 -73.71 142.07 46.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.494 1.121 . . . . 0.0 109.317 -174.005 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 95.5 p -109.01 175.25 5.53 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.436 1.085 . . . . 0.0 109.951 177.418 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.1 mt -74.98 -27.22 60.07 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 0.0 109.38 -178.898 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.4 mt -90.94 -51.31 5.41 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.512 1.132 . . . . 0.0 109.382 -173.423 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.1 m -124.92 146.47 30.49 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.438 1.086 . . . . 0.0 109.244 -175.65 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.7 tttt -105.72 145.32 31.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.532 1.145 . . . . 0.0 109.276 178.337 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.6 m-85 -116.52 127.33 54.44 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.485 1.116 . . . . 0.0 111.049 -178.674 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 52' ' ' VAL . . . . . 0.445 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 60.1 t -125.18 127.24 72.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.604 1.19 . . . . 0.0 109.313 171.87 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 53' ' ' CYS . . . . . 0.475 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 10.6 m -118.48 165.33 14.04 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.112 . . . . 0.0 108.37 -176.929 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 24.8 p -150.14 152.87 35.38 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.492 1.12 . . . . 0.0 108.28 175.812 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 48.9 p-10 -99.24 36.84 1.65 Allowed 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.451 1.094 . . . . 0.0 109.359 178.912 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 58.4 p -133.85 168.94 17.84 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.554 1.159 . . . . 0.0 110.41 -178.174 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 55.7 m-20 -88.01 139.44 30.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.132 . . . . 0.0 109.268 -177.514 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 16.0 mtt180 49.09 51.63 15.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.387 1.054 . . . . 0.0 110.208 169.489 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 13.0 p -87.95 -34.29 18.15 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.484 1.115 . . . . 0.0 108.335 178.133 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 60' ' ' ASN . . . . . 0.646 ' OXT' ' OD1' ' A' ' 60' ' ' ASN . 35.4 p30 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.536 1.148 . . . . 0.0 109.331 -166.358 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 46.6 mmtm . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.654 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 72.8 m -124.96 156.65 37.7 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.646 1.216 . . . . 0.0 108.268 175.881 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 4' ' ' ASN . . . . . 0.594 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 97.1 m-20 -81.26 156.23 25.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.597 1.185 . . . . 0.0 109.222 -177.245 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 39.3 ttpt -139.76 -84.68 0.24 Allowed 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.601 1.188 . . . . 0.0 109.344 177.327 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.667 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 49.8 tp -90.0 137.48 32.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.429 1.081 . . . . 0.0 109.223 -178.557 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.503 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 34.9 m -64.8 153.16 88.73 Favored Pre-proline 0 C--N 1.327 -0.41 0 O-C-N 124.377 1.048 . . . . 0.0 109.247 176.113 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 8' ' ' PRO . . . . . 0.503 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 97.4 Cg_endo -84.36 -42.73 0.5 Allowed 'Cis proline' 0 C--N 1.361 1.214 0 C-N-CA 121.044 -2.482 . . . . 0.0 111.102 1.638 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 51.1 mm -116.63 -16.67 8.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.409 1.068 . . . . 0.0 109.315 -164.971 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.667 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -43.3 132.36 4.44 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.613 1.196 . . . . 0.0 109.339 -173.468 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 54.9 p90 -135.26 165.27 25.81 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.391 1.057 . . . . 0.0 111.025 -173.001 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 11.0 ptmt -126.62 149.63 49.37 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.561 1.163 . . . . 0.0 109.268 -177.897 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 86.4 m -86.62 121.68 29.49 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.104 . . . . 0.0 110.403 179.58 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.654 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 89.2 m -69.72 139.4 88.61 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.406 1.066 . . . . 0.0 108.256 -174.812 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 97.8 Cg_endo -74.59 155.29 44.96 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.512 1.796 . . . . 0.0 110.921 176.557 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -56.28 136.57 53.17 Favored 'General case' 0 C--N 1.327 -0.4 0 O-C-N 124.572 1.17 . . . . 0.0 110.319 173.743 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 101.63 -27.93 18.28 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.423 1.077 . . . . 0.0 111.006 -175.279 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 81.9 mttt -100.05 156.3 17.25 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 0.78 . . . . 0.0 109.248 172.271 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 19' ' ' ASN . . . . . 0.404 ' H ' ' H ' ' A' ' 20' ' ' LEU . 39.3 t30 -153.66 -30.56 0.12 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.527 1.142 . . . . 0.0 109.306 -170.028 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.404 ' H ' ' H ' ' A' ' 19' ' ' ASN . 39.3 mt -93.23 157.94 16.01 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 109.284 -175.15 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.439 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 76.8 m -112.67 138.77 48.99 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.546 1.154 . . . . 0.0 108.255 171.335 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.406 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 20.1 p90 -123.31 157.12 33.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.1 . . . . 0.0 111.019 -176.456 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.9 ptpt -135.63 142.24 45.17 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.569 1.168 . . . . 0.0 109.293 163.063 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 75.4 mtm -110.78 139.6 45.94 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.513 1.133 . . . . 0.0 110.962 -178.845 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.431 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 88.6 m-85 -113.9 167.98 10.19 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.666 1.229 . . . . 0.0 110.967 174.639 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.411 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.0 mtt -117.2 142.3 47.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.14 . . . . 0.0 110.976 164.529 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.4 mmm -48.49 -28.22 3.2 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.458 1.099 . . . . 0.0 111.013 -172.516 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.0 t -60.57 -76.16 0.05 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.467 1.105 . . . . 0.0 110.051 170.574 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 63.4 t0 -91.66 85.33 5.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.457 1.098 . . . . 0.0 109.279 -175.149 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.506 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.3 -20.01 52.4 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.436 1.085 . . . . 0.0 109.338 174.894 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 96.6 m -71.6 -44.96 63.51 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.384 1.052 . . . . 0.0 110.362 -172.383 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 39.2 mm -125.12 126.53 25.19 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.509 1.131 . . . . 0.0 109.249 -175.084 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 60.3 Cg_endo -70.09 158.73 55.59 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.502 1.791 . . . . 0.0 111.074 179.02 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 26.7 m -112.3 -27.5 2.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.537 0 O-C-N 124.555 1.159 . . . . 0.0 109.362 -166.783 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 41.7 mtpt -143.78 139.92 29.64 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.555 1.159 . . . . 0.0 109.332 179.865 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -139.74 154.01 47.33 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.353 1.033 . . . . 0.0 110.26 176.358 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 174.88 -160.4 29.43 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.543 1.152 . . . . 0.0 110.923 -177.71 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 38' ' ' CYS . . . . . 0.646 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 56.3 m -100.99 154.97 18.25 Favored 'General case' 0 C--N 1.326 -0.429 0 N-CA-C 108.307 -0.998 . . . . 0.0 108.307 -176.231 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 13.3 tt -157.14 156.61 4.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.577 1.173 . . . . 0.0 109.277 175.23 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 19.8 p-10 -90.99 -54.67 3.86 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.437 1.086 . . . . 0.0 109.276 177.831 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 63.4 t -117.03 119.12 61.03 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.561 0 O-C-N 124.527 1.142 . . . . 0.0 109.364 -175.321 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 41.0 t -70.93 118.07 62.01 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.373 1.045 . . . . 0.0 108.315 -178.066 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 73.4 Cg_endo -75.84 146.03 29.31 Favored 'Trans proline' 0 C--N 1.359 1.088 0 O-C-N 124.488 1.783 . . . . 0.0 110.98 178.583 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -67.38 162.73 22.32 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.45 1.094 . . . . 0.0 109.352 179.041 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 95.9 m-20 -71.96 144.5 48.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.471 1.107 . . . . 0.0 109.214 -172.243 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 85.7 p -109.25 176.56 5.04 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.598 1.186 . . . . 0.0 109.966 179.1 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.06 -26.97 57.05 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.547 1.155 . . . . 0.0 109.282 -176.375 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.1 mt -96.06 -48.53 5.64 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 109.201 -171.92 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 27.6 m -124.75 147.76 29.27 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.544 0 O-C-N 124.523 1.14 . . . . 0.0 109.271 -175.335 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 50' ' ' LYS . . . . . 0.431 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.8 tttt -104.57 144.97 30.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.403 1.065 . . . . 0.0 109.306 177.976 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.2 m-85 -115.82 127.54 55.14 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.472 1.107 . . . . 0.0 111.017 -177.158 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 52' ' ' VAL . . . . . 0.406 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 61.5 t -124.3 133.35 69.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 109.32 169.629 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 11.8 m -125.27 163.23 22.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.396 1.06 . . . . 0.0 108.332 174.775 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.9 p -162.85 149.81 13.0 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.425 1.078 . . . . 0.0 108.315 174.722 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.0 p-10 -105.03 33.32 3.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.397 1.061 . . . . 0.0 109.229 -159.183 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 56' ' ' THR . . . . . 0.421 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 66.3 p -135.02 171.2 14.76 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.656 1.222 . . . . 0.0 110.26 176.364 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 53.6 m-20 -77.01 134.13 38.92 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.46 1.1 . . . . 0.0 109.298 -169.841 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 76.1 mtm180 50.54 33.02 7.32 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.545 1.153 . . . . 0.0 110.398 174.04 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 59' ' ' CYS . . . . . 0.439 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 28.5 p -80.44 -20.67 43.31 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.539 1.149 . . . . 0.0 108.22 -176.679 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 60' ' ' ASN . . . . . 0.594 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 43.8 p30 . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.486 1.116 . . . . 0.0 109.243 172.599 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 45.7 mmtm . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.224 -0.658 . . . . 0.0 109.224 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.666 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 56.9 m -121.04 149.41 42.73 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.55 1.156 . . . . 0.0 108.249 174.835 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 4' ' ' ASN . . . . . 0.551 ' HB2' ' OXT' ' A' ' 60' ' ' ASN . 88.2 m-20 -80.13 149.26 30.63 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.486 1.116 . . . . 0.0 109.126 -176.25 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 20.9 mmmt -138.6 -83.68 0.29 Allowed 'General case' 0 C--N 1.328 -0.348 0 O-C-N 124.395 1.06 . . . . 0.0 109.23 -177.932 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.663 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 54.8 tp -84.27 135.53 34.3 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.447 1.092 . . . . 0.0 109.307 -178.865 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.521 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 34.8 m -66.11 153.84 91.13 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.586 1.179 . . . . 0.0 109.342 177.871 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 8' ' ' PRO . . . . . 0.521 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 97.3 Cg_endo -84.16 -42.52 0.53 Allowed 'Cis proline' 0 C--N 1.36 1.134 0 C-N-CA 120.957 -2.518 . . . . 0.0 111.086 1.156 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 50.9 mm -116.44 -15.85 9.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.659 1.224 . . . . 0.0 109.274 -167.212 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.663 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -43.96 134.49 4.56 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.539 1.149 . . . . 0.0 109.325 -173.26 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 52.4 p90 -134.23 161.1 35.85 Favored 'General case' 0 C--N 1.323 -0.577 0 O-C-N 124.632 1.208 . . . . 0.0 111.112 -174.548 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 93.0 mttt -122.04 155.07 36.4 Favored 'General case' 0 C--N 1.323 -0.564 0 O-C-N 124.538 1.149 . . . . 0.0 109.292 177.019 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 87.2 m -84.88 128.46 34.63 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.504 1.127 . . . . 0.0 110.426 -176.06 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.666 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 88.1 m -68.79 144.82 96.36 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 108.303 -179.789 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 15' ' ' PRO . . . . . 0.404 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 72.5 Cg_endo -75.51 153.82 39.68 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.514 1.797 . . . . 0.0 110.923 -179.347 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -57.22 134.91 56.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 110.24 179.947 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.68 -17.94 58.08 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.399 1.062 . . . . 0.0 111.011 -178.928 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.404 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 71.8 mmtt -103.85 149.66 24.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.44 0.729 . . . . 0.0 109.424 174.315 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.7 t-20 -135.1 -49.49 0.74 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.103 . . . . 0.0 109.266 -167.323 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 35.3 mt -87.0 157.47 19.44 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.531 1.144 . . . . 0.0 109.276 -168.876 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 58.6 m -111.76 135.7 52.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.559 1.162 . . . . 0.0 108.36 171.113 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.485 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 38.7 p90 -124.11 157.92 33.47 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.506 1.129 . . . . 0.0 110.96 179.394 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.427 ' HE3' ' HA ' ' A' ' 60' ' ' ASN . 16.2 ptpt -130.52 148.13 52.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.59 1.181 . . . . 0.0 109.289 174.119 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 77.0 mtm -114.22 134.19 55.09 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.546 1.153 . . . . 0.0 110.95 -175.026 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 75.0 m-85 -111.92 169.0 9.14 Favored 'General case' 0 C--N 1.323 -0.572 0 O-C-N 124.478 1.111 . . . . 0.0 111.121 174.003 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 67.1 mtt -115.09 143.3 45.42 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 110.988 163.772 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 91.8 mmm -47.73 -30.21 3.7 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.533 1.146 . . . . 0.0 111.019 -173.041 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.3 t -61.08 -76.51 0.05 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.43 1.081 . . . . 0.0 110.059 170.884 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 61.6 t0 -88.45 83.92 6.82 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.476 1.11 . . . . 0.0 109.255 -174.785 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.489 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -77.61 -20.59 53.67 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.454 1.096 . . . . 0.0 109.358 174.498 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 94.4 m -71.64 -44.81 63.69 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.435 1.085 . . . . 0.0 110.379 -172.003 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 37.2 mm -125.81 125.44 24.88 Favored Pre-proline 0 C--N 1.324 -0.517 0 O-C-N 124.442 1.089 . . . . 0.0 109.303 -174.629 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 33' ' ' PRO . . . . . 0.41 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 73.7 Cg_endo -71.71 159.54 50.59 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.498 1.788 . . . . 0.0 110.922 178.517 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 20.7 m -111.21 -33.4 2.28 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.55 0 O-C-N 124.485 1.115 . . . . 0.0 109.335 -166.398 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 34.6 mtpt -149.99 148.62 29.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.52 1.137 . . . . 0.0 109.242 179.906 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 36' ' ' ARG . . . . . 0.5 ' HD3' ' N ' ' A' ' 36' ' ' ARG . 0.5 OUTLIER -133.65 170.19 15.9 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.567 1.167 . . . . 0.0 110.264 176.311 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -176.75 -171.39 40.34 Favored Glycine 0 CA--C 1.528 0.873 0 O-C-N 124.504 1.128 . . . . 0.0 111.069 -178.592 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 38' ' ' CYS . . . . . 0.659 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 89.8 m -108.37 150.45 27.34 Favored 'General case' 0 C--N 1.327 -0.396 0 N-CA-C 108.26 -1.015 . . . . 0.0 108.26 -177.731 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.441 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.5 tt -160.02 163.5 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.513 1.133 . . . . 0.0 109.35 170.122 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.1 p-10 -88.28 -47.19 8.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 0.0 109.288 177.871 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.8 t -114.44 127.6 71.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.556 1.16 . . . . 0.0 109.263 -179.619 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 54.0 t -69.43 124.91 91.48 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.433 1.083 . . . . 0.0 108.335 -174.771 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 43' ' ' PRO . . . . . 0.441 ' HD3' HD13 ' A' ' 39' ' ' ILE . 50.0 Cg_endo -69.39 140.72 44.8 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.505 1.792 . . . . 0.0 110.951 -179.625 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.11 159.51 33.76 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 -179.511 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.3 m-20 -72.46 143.04 48.59 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.473 1.108 . . . . 0.0 109.246 -173.743 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 95.8 p -108.44 176.03 5.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.122 . . . . 0.0 109.94 177.301 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.3 mt -76.36 -24.76 54.2 Favored 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.466 1.104 . . . . 0.0 109.333 -176.863 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.5 mt -97.51 -48.99 5.06 Favored 'General case' 0 C--N 1.323 -0.575 0 O-C-N 124.53 1.144 . . . . 0.0 109.277 -172.651 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.3 m -124.99 146.65 30.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 109.373 -174.733 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.9 tttt -104.42 145.23 30.56 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.118 . . . . 0.0 109.304 179.634 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.2 m-85 -117.08 126.0 52.16 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.392 1.058 . . . . 0.0 111.0 -177.804 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 52' ' ' VAL . . . . . 0.407 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 60.6 t -125.53 130.71 72.68 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.37 1.044 . . . . 0.0 109.327 173.074 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 53' ' ' CYS . . . . . 0.485 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 7.9 m -118.38 161.79 19.38 Favored 'General case' 0 C--N 1.323 -0.564 0 O-C-N 124.472 1.107 . . . . 0.0 108.302 -179.286 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.9 p -158.01 148.71 20.75 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.615 1.197 . . . . 0.0 108.37 174.72 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 48.8 p-10 -105.45 32.27 4.39 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.486 1.116 . . . . 0.0 109.194 -161.006 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 56' ' ' THR . . . . . 0.401 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 66.5 p -134.35 169.95 16.46 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.441 1.088 . . . . 0.0 110.389 176.753 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 55.4 m-20 -77.26 135.44 38.44 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.396 1.06 . . . . 0.0 109.291 -171.205 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 46.7 mtm180 55.05 30.01 13.45 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.396 1.06 . . . . 0.0 110.375 171.409 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 59' ' ' CYS . . . . . 0.401 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 31.3 p -83.96 -26.23 29.43 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.633 1.208 . . . . 0.0 108.254 -175.685 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 60' ' ' ASN . . . . . 0.743 ' OXT' ' OD1' ' A' ' 60' ' ' ASN . 50.6 p-10 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.439 1.087 . . . . 0.0 109.237 173.219 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 45.0 mmtm . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 109.361 -0.607 . . . . 0.0 109.361 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.739 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 75.5 m -121.02 150.47 41.1 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.502 1.126 . . . . 0.0 108.213 179.898 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 93.9 m-20 -79.42 155.9 28.14 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.42 1.075 . . . . 0.0 109.216 -175.275 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 63.5 mmtt -136.13 -84.89 0.36 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.475 1.11 . . . . 0.0 109.325 176.538 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.615 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 54.2 tp -89.61 133.9 34.4 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.548 1.155 . . . . 0.0 109.22 179.216 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.553 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.8 m -61.35 153.44 68.6 Favored Pre-proline 0 C--N 1.326 -0.414 0 O-C-N 124.465 1.103 . . . . 0.0 109.223 176.51 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 8' ' ' PRO . . . . . 0.553 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 85.9 Cg_endo -84.67 -42.28 0.52 Allowed 'Cis proline' 0 C--N 1.361 1.222 0 C-N-CA 121.03 -2.487 . . . . 0.0 110.939 2.849 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 9' ' ' ILE . . . . . 0.432 ' O ' ' C ' ' A' ' 10' ' ' ALA . 51.2 mm -115.66 -22.7 4.48 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.575 0 O-C-N 124.588 1.18 . . . . 0.0 109.315 -165.25 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.615 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -40.96 132.9 2.27 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.562 1.164 . . . . 0.0 109.379 -170.939 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 53.0 p90 -139.34 162.88 33.93 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.458 1.099 . . . . 0.0 110.957 -171.238 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 96.1 mttt -125.78 156.98 38.62 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.535 1.147 . . . . 0.0 109.327 175.707 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 90.6 m -84.54 125.92 32.84 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.57 1.168 . . . . 0.0 110.489 -175.421 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.739 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 84.8 m -69.57 144.78 94.51 Favored Pre-proline 0 C--N 1.326 -0.426 0 O-C-N 124.511 1.132 . . . . 0.0 108.333 -179.758 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 96.9 Cg_endo -73.65 154.78 49.64 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.506 1.793 . . . . 0.0 110.969 176.105 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -57.16 136.44 56.42 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.572 1.17 . . . . 0.0 110.299 175.093 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 99.4 -19.67 52.87 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.384 1.053 . . . . 0.0 111.007 -179.056 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 83.3 mttt -101.62 150.63 22.9 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 0.763 . . . . 0.0 109.33 172.275 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.6 t-20 -136.32 -49.72 0.67 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.431 1.082 . . . . 0.0 109.366 -171.603 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 42.9 mt -88.06 156.35 19.33 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.496 1.123 . . . . 0.0 109.326 -166.244 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 84.7 m -114.7 130.58 56.84 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.123 . . . . 0.0 108.305 176.914 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.492 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 30.5 p90 -121.79 158.74 28.17 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.564 1.165 . . . . 0.0 111.003 -176.744 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.409 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 15.9 ptpt -132.57 149.2 52.35 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.515 1.134 . . . . 0.0 109.436 170.452 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 91.6 mtp -110.89 138.38 47.36 Favored 'General case' 0 C--N 1.323 -0.572 0 O-C-N 124.487 1.117 . . . . 0.0 111.0 -177.148 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.407 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 96.2 m-85 -116.39 168.7 9.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.56 1.163 . . . . 0.0 110.94 172.659 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.405 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.2 mtt -116.64 141.5 48.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 110.986 165.205 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.0 mmm -47.62 -31.35 4.44 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.478 1.111 . . . . 0.0 110.968 -171.445 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.2 t -65.19 -67.26 0.45 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.133 . . . . 0.0 109.931 172.631 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 60.6 t0 -92.84 81.5 4.67 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.486 1.116 . . . . 0.0 109.324 -175.336 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.447 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.12 -20.07 52.85 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.558 1.161 . . . . 0.0 109.275 173.841 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 93.3 m -71.34 -44.56 64.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.424 1.077 . . . . 0.0 110.452 -171.364 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 36.7 mm -125.62 124.93 25.0 Favored Pre-proline 0 C--N 1.327 -0.409 0 O-C-N 124.426 1.079 . . . . 0.0 109.267 -174.471 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 33' ' ' PRO . . . . . 0.409 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 70.4 Cg_endo -71.72 158.14 53.93 Favored 'Trans proline' 0 C--N 1.359 1.113 0 O-C-N 124.448 1.762 . . . . 0.0 111.089 178.322 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 32.8 m -116.51 -23.65 3.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.483 1.114 . . . . 0.0 109.269 -165.497 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 36.6 mtpt -144.78 144.94 31.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 178.756 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.4 mpp_? -139.31 151.75 46.67 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.577 1.173 . . . . 0.0 110.295 172.332 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -176.58 -170.03 38.67 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.435 1.084 . . . . 0.0 111.014 -176.034 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 38' ' ' CYS . . . . . 0.639 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 83.4 m -104.96 153.72 21.04 Favored 'General case' 0 C--N 1.325 -0.499 0 N-CA-C 108.268 -1.012 . . . . 0.0 108.268 -175.326 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.471 HD13 ' HD3' ' A' ' 43' ' ' PRO . 12.6 tt -159.46 162.44 1.32 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.541 0 O-C-N 124.515 1.134 . . . . 0.0 109.252 167.902 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.2 p-10 -89.1 -47.27 8.21 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.495 1.122 . . . . 0.0 109.316 179.358 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.7 t -114.32 129.79 69.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.649 1.218 . . . . 0.0 109.28 -179.04 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 44.6 t -69.78 122.91 87.43 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.478 1.111 . . . . 0.0 108.337 -173.706 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 43' ' ' PRO . . . . . 0.471 ' HD3' HD13 ' A' ' 39' ' ' ILE . 50.9 Cg_endo -70.6 137.86 33.93 Favored 'Trans proline' 0 C--N 1.358 1.054 0 O-C-N 124.503 1.791 . . . . 0.0 110.891 -178.985 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.21 157.98 36.66 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.464 1.103 . . . . 0.0 109.258 179.718 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 95.2 m-20 -73.38 142.57 47.0 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.427 1.079 . . . . 0.0 109.247 -174.208 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 95.9 p -108.58 175.23 5.54 Favored 'General case' 0 C--N 1.323 -0.556 0 O-C-N 124.594 1.184 . . . . 0.0 110.058 177.153 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.0 mt -75.09 -25.41 58.52 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 0.0 109.292 -176.409 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.0 mt -96.65 -49.42 5.11 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.53 1.144 . . . . 0.0 109.314 -172.403 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.4 m -124.47 145.64 31.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.423 1.077 . . . . 0.0 109.317 -175.03 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 50' ' ' LYS . . . . . 0.407 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 87.0 tttt -103.57 145.82 29.46 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.59 1.181 . . . . 0.0 109.311 179.425 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.1 m-85 -117.29 125.16 50.63 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.625 1.203 . . . . 0.0 111.033 -178.908 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 52' ' ' VAL . . . . . 0.435 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 61.6 t -123.12 130.59 74.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.487 1.117 . . . . 0.0 109.337 172.836 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 53' ' ' CYS . . . . . 0.492 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 8.3 m -120.48 163.52 17.81 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.609 1.193 . . . . 0.0 108.275 -179.326 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.0 p -159.59 149.96 19.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 108.312 174.514 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 47.9 p-10 -105.0 33.34 3.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.6 1.188 . . . . 0.0 109.29 -161.097 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 72.7 p -134.58 171.42 14.35 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.525 1.141 . . . . 0.0 110.371 176.079 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 59.0 m-20 -78.36 136.25 37.64 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.503 1.127 . . . . 0.0 109.284 -171.604 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 74.8 mtm180 54.34 31.34 14.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.572 1.17 . . . . 0.0 110.311 171.877 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 29.2 p -86.48 -26.95 24.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.579 1.174 . . . . 0.0 108.291 -172.798 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 60' ' ' ASN . . . . . 0.592 ' OXT' ' OD1' ' A' ' 60' ' ' ASN . 51.5 p-10 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.606 1.191 . . . . 0.0 109.221 -176.999 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 44.9 mmtm . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 109.37 -0.604 . . . . 0.0 109.37 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.72 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 76.4 m -121.44 152.27 39.29 Favored 'General case' 0 C--N 1.327 -0.397 0 O-C-N 124.408 1.068 . . . . 0.0 108.331 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 89.6 m-20 -78.9 149.58 32.37 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.45 1.094 . . . . 0.0 109.301 -174.433 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 66.6 mmtt -138.29 -84.91 0.28 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.431 1.082 . . . . 0.0 109.293 177.528 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.653 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 53.5 tp -85.39 137.52 32.88 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.479 1.112 . . . . 0.0 109.371 -179.549 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.513 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 34.6 m -67.81 153.55 94.98 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.511 1.132 . . . . 0.0 109.371 177.836 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 8' ' ' PRO . . . . . 0.513 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 97.1 Cg_endo -84.31 -42.53 0.52 Allowed 'Cis proline' 0 C--N 1.36 1.133 0 C-N-CA 120.989 -2.504 . . . . 0.0 110.955 1.514 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 9' ' ' ILE . . . . . 0.4 ' O ' ' C ' ' A' ' 10' ' ' ALA . 51.0 mm -115.83 -16.12 9.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.432 1.083 . . . . 0.0 109.321 -166.616 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.653 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -43.05 133.9 3.64 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.41 1.069 . . . . 0.0 109.305 -172.906 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 52.4 p90 -135.25 161.52 35.14 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.484 1.115 . . . . 0.0 110.974 -172.428 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 94.2 mttt -123.89 155.32 38.3 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.383 1.052 . . . . 0.0 109.229 175.354 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 87.1 m -83.43 129.25 34.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 110.377 -175.549 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.659 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 96.3 m -68.65 147.69 98.01 Favored Pre-proline 0 C--N 1.326 -0.431 0 O-C-N 124.398 1.061 . . . . 0.0 108.354 -178.207 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 15' ' ' PRO . . . . . 0.412 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 97.1 Cg_endo -76.28 154.1 36.35 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.479 1.778 . . . . 0.0 111.003 179.384 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -56.5 134.97 54.49 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.578 1.174 . . . . 0.0 110.299 179.703 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.97 -19.14 55.75 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.562 1.164 . . . . 0.0 111.066 179.747 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.412 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 70.9 mmtt -104.01 149.16 25.41 Favored 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.541 0.789 . . . . 0.0 109.33 176.504 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.5 t-20 -135.06 -50.1 0.75 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.391 1.057 . . . . 0.0 109.275 -168.06 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 48.1 mt -86.62 156.01 20.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.43 1.081 . . . . 0.0 109.267 -166.307 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 98.6 m -113.59 128.27 56.37 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.37 1.044 . . . . 0.0 108.323 177.084 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.489 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 36.8 p90 -121.62 159.67 26.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.449 1.093 . . . . 0.0 110.919 -176.613 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.411 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 14.9 ptpt -130.02 149.99 51.49 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.452 1.095 . . . . 0.0 109.368 171.321 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 76.7 mtm -115.55 134.35 55.15 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.551 1.157 . . . . 0.0 111.02 -177.049 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.402 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 92.8 m-85 -111.02 168.91 9.13 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.564 1.165 . . . . 0.0 111.066 174.63 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.407 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.0 mtt -117.13 142.18 47.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.481 1.113 . . . . 0.0 111.071 164.9 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 91.5 mmm -47.77 -29.55 3.23 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.475 1.11 . . . . 0.0 111.004 -172.824 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.3 t -64.66 -66.56 0.53 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 110.054 173.384 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 63.1 t0 -96.61 83.68 3.53 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.43 1.081 . . . . 0.0 109.333 -175.678 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.503 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.51 -20.02 51.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 109.317 175.382 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.1 m -72.2 -45.03 62.02 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.417 1.073 . . . . 0.0 110.375 -172.5 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 39.8 mm -125.24 126.1 25.17 Favored Pre-proline 0 C--N 1.326 -0.429 0 O-C-N 124.423 1.077 . . . . 0.0 109.354 -174.719 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 33' ' ' PRO . . . . . 0.411 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 74.2 Cg_endo -71.34 158.88 53.29 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.516 1.798 . . . . 0.0 110.973 177.941 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 22.5 m -111.07 -33.38 2.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.479 1.112 . . . . 0.0 109.254 -166.406 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 25.4 mtpt -149.22 147.79 28.82 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.493 1.121 . . . . 0.0 109.34 -179.914 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 36' ' ' ARG . . . . . 0.461 ' HD3' ' N ' ' A' ' 36' ' ' ARG . 1.3 mpp_? -135.01 170.54 15.74 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.434 1.084 . . . . 0.0 110.245 175.188 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 177.85 -165.89 35.77 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.549 1.156 . . . . 0.0 111.038 -179.66 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 38' ' ' CYS . . . . . 0.72 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 73.3 m -108.8 150.93 26.93 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 108.31 -0.996 . . . . 0.0 108.31 -175.37 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.47 HD13 ' HD3' ' A' ' 43' ' ' PRO . 14.1 tt -159.93 161.82 1.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.115 . . . . 0.0 109.211 169.847 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.9 p-10 -89.21 -47.23 8.21 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.483 1.114 . . . . 0.0 109.327 179.699 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 66.1 t -113.64 128.04 70.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 109.226 -178.281 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 49.0 t -69.78 122.78 87.0 Favored Pre-proline 0 C--N 1.324 -0.52 0 O-C-N 124.401 1.063 . . . . 0.0 108.276 -172.615 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 43' ' ' PRO . . . . . 0.47 ' HD3' HD13 ' A' ' 39' ' ' ILE . 55.2 Cg_endo -70.83 138.21 33.95 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.387 1.73 . . . . 0.0 111.013 -178.855 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.9 158.13 36.13 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.459 1.1 . . . . 0.0 109.262 -179.337 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 93.8 m-20 -73.31 142.14 47.14 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 0.0 109.342 -174.225 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 90.4 p -109.61 176.91 4.9 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.117 . . . . 0.0 110.001 179.729 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.3 mt -76.11 -25.92 55.89 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.519 1.137 . . . . 0.0 109.261 -176.266 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.3 mt -96.97 -48.89 5.24 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.412 1.07 . . . . 0.0 109.276 -172.624 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 28.4 m -125.01 148.02 29.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.476 1.11 . . . . 0.0 109.332 -174.559 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 50' ' ' LYS . . . . . 0.402 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.6 tttt -107.79 145.48 33.5 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.533 1.145 . . . . 0.0 109.336 179.742 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.2 m-85 -117.13 126.51 52.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.454 1.096 . . . . 0.0 110.953 -177.235 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 60.3 t -125.56 128.32 72.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.669 1.23 . . . . 0.0 109.356 172.128 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 53' ' ' CYS . . . . . 0.489 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 11.7 m -117.81 161.63 19.41 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.484 1.115 . . . . 0.0 108.378 -177.939 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.8 p -160.02 149.8 18.13 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.463 1.102 . . . . 0.0 108.265 176.025 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.6 p-10 -105.87 31.92 4.72 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.564 1.165 . . . . 0.0 109.376 -158.571 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 56' ' ' THR . . . . . 0.403 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 71.6 p -135.11 172.56 12.84 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.422 1.076 . . . . 0.0 110.367 177.746 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 49.8 m-20 -76.93 136.83 38.81 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.465 1.103 . . . . 0.0 109.293 -172.437 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 74.5 mtm180 52.87 30.86 9.76 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.52 1.137 . . . . 0.0 110.318 171.48 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 59' ' ' CYS . . . . . 0.403 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 25.9 p -84.63 -26.7 27.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.574 1.171 . . . . 0.0 108.354 -173.186 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 60' ' ' ASN . . . . . 0.686 ' OXT' ' OD1' ' A' ' 60' ' ' ASN . 51.4 p30 . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.603 1.19 . . . . 0.0 109.324 -179.852 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 43.0 mttp . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.646 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 71.5 m -127.82 160.88 30.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.517 1.136 . . . . 0.0 108.272 175.786 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 4' ' ' ASN . . . . . 0.524 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 97.4 m-20 -81.76 160.77 23.51 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.377 1.048 . . . . 0.0 109.335 -169.762 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 70.3 mmtt -136.34 -84.62 0.36 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.518 1.136 . . . . 0.0 109.338 176.428 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.607 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 51.9 tp -89.59 135.45 33.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.6 1.188 . . . . 0.0 109.189 179.487 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.542 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 33.3 m -61.14 153.43 67.1 Favored Pre-proline 0 C--N 1.326 -0.436 0 O-C-N 124.437 1.085 . . . . 0.0 109.317 176.196 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 8' ' ' PRO . . . . . 0.542 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 91.2 Cg_endo -84.4 -44.2 0.39 Allowed 'Cis proline' 0 C--N 1.359 1.114 0 C-N-CA 120.955 -2.519 . . . . 0.0 110.963 2.694 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 9' ' ' ILE . . . . . 0.447 ' O ' ' C ' ' A' ' 10' ' ' ALA . 49.3 mm -114.47 -22.3 4.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 109.2 -164.85 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.607 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -40.43 133.85 1.81 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.458 1.099 . . . . 0.0 109.356 -170.839 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 41.7 p90 -141.11 160.31 40.37 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.451 1.095 . . . . 0.0 110.983 -172.1 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 95.0 mttt -127.3 158.56 36.89 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.455 1.097 . . . . 0.0 109.302 179.152 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 90.5 m -82.46 130.26 35.07 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.602 1.189 . . . . 0.0 110.385 -177.515 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.646 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 92.7 m -69.31 150.79 97.11 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 0.0 108.22 -175.601 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 15' ' ' PRO . . . . . 0.411 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 92.3 Cg_endo -71.21 155.83 60.25 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.456 1.766 . . . . 0.0 110.894 174.582 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.49 132.97 54.75 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.552 1.158 . . . . 0.0 110.463 -179.464 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 96.97 -16.86 60.26 Favored Glycine 0 CA--C 1.528 0.884 0 O-C-N 124.489 1.118 . . . . 0.0 110.957 176.715 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.42 ' N ' ' CD ' ' A' ' 18' ' ' LYS . 2.9 mptp? -94.16 148.21 22.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.424 0.72 . . . . 0.0 109.249 176.981 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 19.2 t-20 -135.9 -47.28 0.66 Allowed 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.503 1.127 . . . . 0.0 109.239 -169.105 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 43.6 mt -86.9 154.32 20.93 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.572 1.17 . . . . 0.0 109.287 -167.17 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.494 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 96.9 m -111.03 128.31 55.82 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.523 1.14 . . . . 0.0 108.298 175.921 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.451 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 28.6 p90 -122.62 159.26 28.22 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.519 1.137 . . . . 0.0 111.038 -176.063 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.4 ' HE3' ' HA ' ' A' ' 60' ' ' ASN . 17.9 ptpt -134.01 145.27 49.31 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.459 1.099 . . . . 0.0 109.313 171.685 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 77.1 mtm -109.27 138.77 45.12 Favored 'General case' 0 C--N 1.327 -0.413 0 O-C-N 124.447 1.092 . . . . 0.0 110.945 -179.101 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.442 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 78.5 m-85 -113.33 170.69 8.04 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.468 1.105 . . . . 0.0 110.98 173.361 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 65.6 mtt -117.36 146.54 43.32 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.388 1.055 . . . . 0.0 111.075 170.698 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 93.2 mmm -53.85 -22.73 10.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.408 1.068 . . . . 0.0 111.023 175.896 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 46.7 t -68.59 -69.04 0.35 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 109.965 168.99 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 67.4 t0 -104.69 92.34 4.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.406 1.066 . . . . 0.0 109.282 -174.442 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 2.5 mm? -79.76 -28.55 40.4 Favored 'General case' 0 C--N 1.327 -0.4 0 O-C-N 124.54 1.15 . . . . 0.0 109.305 175.534 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 98.0 m -67.06 -41.8 85.81 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.368 1.043 . . . . 0.0 110.345 -169.893 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 37.9 mm -125.13 126.51 25.19 Favored Pre-proline 0 C--N 1.322 -0.588 0 O-C-N 124.43 1.081 . . . . 0.0 109.346 -174.497 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 60.5 Cg_endo -70.25 158.26 56.86 Favored 'Trans proline' 0 C--N 1.361 1.193 0 O-C-N 124.442 1.759 . . . . 0.0 111.038 178.723 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 25.1 m -114.2 -30.03 2.16 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.409 0 O-C-N 124.525 1.141 . . . . 0.0 109.236 -165.328 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 38.0 mtpt -145.32 146.59 31.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 109.325 -178.125 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.4 mpp_? -138.5 154.46 48.8 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.394 1.059 . . . . 0.0 110.403 177.082 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -173.35 -173.69 39.84 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.528 1.142 . . . . 0.0 111.016 -175.008 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 38' ' ' CYS . . . . . 0.614 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 35.6 m -105.86 154.79 20.06 Favored 'General case' 0 C--N 1.325 -0.494 0 N-CA-C 108.355 -0.98 . . . . 0.0 108.355 178.66 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.479 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.4 tt -159.15 161.74 1.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.441 1.088 . . . . 0.0 109.28 169.765 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 24.2 p-10 -88.78 -47.79 7.96 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.607 1.192 . . . . 0.0 109.272 -179.292 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.4 t -114.3 128.96 71.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.587 1.179 . . . . 0.0 109.258 -178.761 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.8 t -69.79 121.18 81.77 Favored Pre-proline 0 C--N 1.324 -0.52 0 O-C-N 124.524 1.14 . . . . 0.0 108.268 -173.555 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 43' ' ' PRO . . . . . 0.479 ' HD3' HD13 ' A' ' 39' ' ' ILE . 56.4 Cg_endo -71.39 139.51 34.91 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.537 1.809 . . . . 0.0 110.979 -179.201 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.47 160.02 33.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.395 1.06 . . . . 0.0 109.361 178.773 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.9 m-20 -72.04 143.35 49.15 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.598 1.186 . . . . 0.0 109.379 -174.357 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 94.1 p -108.54 174.6 5.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.444 1.09 . . . . 0.0 110.019 177.41 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -75.95 -25.05 55.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.446 1.091 . . . . 0.0 109.315 -177.527 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.3 mt -94.92 -50.93 4.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.132 . . . . 0.0 109.24 -172.897 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.4 m -125.01 147.23 29.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.431 1.082 . . . . 0.0 109.353 -175.024 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 50' ' ' LYS . . . . . 0.442 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 87.0 tttt -101.39 144.7 29.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.575 1.172 . . . . 0.0 109.365 179.324 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 96.8 m-85 -115.79 125.07 52.25 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 0.0 110.976 -178.354 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 57.6 t -125.14 129.8 73.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.549 1.155 . . . . 0.0 109.405 172.215 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 53' ' ' CYS . . . . . 0.451 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 6.5 m -119.16 162.22 19.01 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.564 1.165 . . . . 0.0 108.328 -179.694 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.9 p -160.05 149.93 18.19 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.382 1.051 . . . . 0.0 108.332 174.908 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.5 p-10 -105.01 36.1 2.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.542 1.152 . . . . 0.0 109.368 -157.516 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 56' ' ' THR . . . . . 0.445 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 35.8 p -138.29 169.99 16.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.121 . . . . 0.0 110.452 174.22 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 42.0 m-20 -78.52 140.33 38.56 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.631 1.207 . . . . 0.0 109.408 -171.286 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 29.7 mtt180 50.96 31.8 6.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 110.342 176.276 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 59' ' ' CYS . . . . . 0.494 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 31.3 p -80.88 -27.64 36.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.423 1.077 . . . . 0.0 108.35 -174.055 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 60' ' ' ASN . . . . . 0.524 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 41.7 p30 . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.585 1.178 . . . . 0.0 109.215 178.66 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 50.0 mttp . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.242 -0.651 . . . . 0.0 109.242 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.635 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 78.0 m -123.1 158.4 30.75 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.387 1.054 . . . . 0.0 108.216 173.297 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 4' ' ' ASN . . . . . 0.613 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 97.0 m-20 -84.23 158.89 21.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.565 1.166 . . . . 0.0 109.392 -176.568 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 63.4 mmtt -136.15 -85.0 0.36 Allowed 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.54 1.15 . . . . 0.0 109.413 178.664 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.629 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 52.5 tp -90.81 134.87 34.11 Favored 'General case' 0 C--N 1.327 -0.404 0 O-C-N 124.466 1.104 . . . . 0.0 109.303 179.675 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.544 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.2 m -61.28 153.6 67.27 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.463 1.102 . . . . 0.0 109.234 176.53 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 8' ' ' PRO . . . . . 0.544 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 87.8 Cg_endo -84.42 -42.06 0.55 Allowed 'Cis proline' 0 C--N 1.36 1.181 0 C-N-CA 120.99 -2.504 . . . . 0.0 111.026 2.539 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 9' ' ' ILE . . . . . 0.438 ' O ' ' C ' ' A' ' 10' ' ' ALA . 51.0 mm -115.46 -22.6 4.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.466 1.104 . . . . 0.0 109.365 -164.972 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.629 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -41.1 133.43 2.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.147 . . . . 0.0 109.298 -170.451 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 49.0 p90 -140.75 161.59 37.42 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.434 1.084 . . . . 0.0 110.933 -172.232 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 95.8 mttt -128.39 157.4 41.14 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.623 1.202 . . . . 0.0 109.278 177.91 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 92.9 m -82.74 128.77 34.69 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.508 1.13 . . . . 0.0 110.386 -176.941 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.617 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 87.2 m -69.18 149.69 97.51 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 108.273 -177.064 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 81.5 Cg_endo -71.16 156.06 60.11 Favored 'Trans proline' 0 C--N 1.359 1.109 0 O-C-N 124.646 1.866 . . . . 0.0 110.907 175.249 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -57.37 135.25 56.52 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.512 1.133 . . . . 0.0 110.272 178.887 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 98.0 -21.44 46.04 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.477 1.111 . . . . 0.0 111.068 177.527 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.758 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -91.78 154.73 18.74 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.544 0.791 . . . . 0.0 109.288 176.924 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 18.0 t-20 -150.1 -34.74 0.17 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.646 1.216 . . . . 0.0 109.321 -167.487 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 25.9 mt -90.41 151.46 21.41 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 109.272 -176.532 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.474 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 79.7 m -113.8 127.91 56.2 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 108.284 173.252 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.497 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 31.1 p90 -120.96 160.11 24.2 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.496 1.123 . . . . 0.0 110.957 -175.709 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.405 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 14.4 ptpt -133.85 148.2 51.26 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.519 1.137 . . . . 0.0 109.34 172.018 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 78.3 mtm -112.04 137.19 50.41 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.365 1.04 . . . . 0.0 111.014 -178.304 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.401 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 77.4 m-85 -112.48 170.03 8.46 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.391 1.057 . . . . 0.0 111.01 173.084 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.42 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.9 mtt -115.7 141.66 47.78 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 0.0 111.01 164.622 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.7 mmm -49.23 -28.13 4.31 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.448 1.092 . . . . 0.0 111.049 -172.918 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.3 t -61.23 -76.31 0.06 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.578 1.173 . . . . 0.0 109.998 169.751 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 63.6 t0 -90.48 85.28 6.1 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.448 1.093 . . . . 0.0 109.309 -175.138 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.503 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -77.9 -20.57 52.65 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.466 1.104 . . . . 0.0 109.32 174.955 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.6 m -71.03 -44.03 66.69 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.466 1.103 . . . . 0.0 110.378 -172.116 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 37.5 mm -125.47 126.1 25.06 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 109.286 -174.296 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 33' ' ' PRO . . . . . 0.405 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 63.7 Cg_endo -71.09 159.53 52.0 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.513 1.796 . . . . 0.0 110.985 178.794 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 21.7 m -112.4 -30.1 2.27 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.558 0 O-C-N 124.512 1.132 . . . . 0.0 109.318 -166.899 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 33.2 mtpt -148.24 149.27 31.59 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.514 1.134 . . . . 0.0 109.246 179.879 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 36' ' ' ARG . . . . . 0.4 ' HD3' ' N ' ' A' ' 36' ' ' ARG . 1.5 mpp_? -138.54 158.27 44.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.544 1.152 . . . . 0.0 110.326 176.301 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -173.53 -171.54 38.16 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.68 1.238 . . . . 0.0 111.001 -176.061 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 38' ' ' CYS . . . . . 0.635 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 57.5 m -108.49 153.13 23.78 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.359 -0.978 . . . . 0.0 108.359 -178.112 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.488 HD13 ' HD3' ' A' ' 43' ' ' PRO . 12.8 tt -160.03 162.51 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.424 1.077 . . . . 0.0 109.339 171.193 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 24.9 p-10 -89.75 -47.6 7.81 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.507 1.129 . . . . 0.0 109.296 178.888 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 66.3 t -113.56 127.41 70.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.524 1.14 . . . . 0.0 109.394 -177.828 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.9 t -69.91 122.27 85.47 Favored Pre-proline 0 C--N 1.324 -0.543 0 O-C-N 124.466 1.104 . . . . 0.0 108.314 -172.918 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 43' ' ' PRO . . . . . 0.488 ' HD3' HD13 ' A' ' 39' ' ' ILE . 55.6 Cg_endo -70.79 139.33 36.42 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.576 1.829 . . . . 0.0 110.995 -179.62 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.69 159.9 33.61 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.442 1.089 . . . . 0.0 109.208 -179.88 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.7 m-20 -72.86 143.64 47.72 Favored 'General case' 0 C--N 1.328 -0.368 0 O-C-N 124.488 1.118 . . . . 0.0 109.346 -174.714 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 92.4 p -109.32 176.06 5.22 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.457 1.098 . . . . 0.0 109.955 177.283 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.14 -25.64 55.52 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.604 1.19 . . . . 0.0 109.265 -176.415 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.0 mt -96.83 -49.15 5.17 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.607 1.192 . . . . 0.0 109.287 -172.294 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.3 m -124.97 146.79 30.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.466 1.104 . . . . 0.0 109.378 -174.971 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 50' ' ' LYS . . . . . 0.401 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.7 tttt -103.69 145.01 30.7 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.507 1.129 . . . . 0.0 109.353 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 96.9 m-85 -116.31 124.94 51.39 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.459 1.099 . . . . 0.0 110.968 -177.995 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 61.5 t -125.01 129.75 73.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.549 1.156 . . . . 0.0 109.348 173.373 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 53' ' ' CYS . . . . . 0.497 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 6.1 m -120.21 162.44 19.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.534 1.146 . . . . 0.0 108.18 -179.503 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.3 p -157.24 149.64 22.99 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.601 1.188 . . . . 0.0 108.25 173.49 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.0 p-10 -104.98 33.52 3.6 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.564 1.165 . . . . 0.0 109.236 -157.079 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 56' ' ' THR . . . . . 0.409 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 74.4 p -135.14 172.21 13.34 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.458 1.098 . . . . 0.0 110.37 174.125 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 39.5 m-20 -74.91 137.37 41.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 109.174 -173.754 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 53.8 mtm180 52.69 31.23 9.95 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.492 1.12 . . . . 0.0 110.303 170.356 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 59' ' ' CYS . . . . . 0.474 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 28.1 p -84.0 -22.59 31.31 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.441 1.088 . . . . 0.0 108.244 -173.164 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 60' ' ' ASN . . . . . 0.613 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 51.3 p30 . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.578 1.173 . . . . 0.0 109.338 176.7 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 2' ' ' LYS . . . . . 0.405 ' O ' ' SG ' ' A' ' 21' ' ' CYS . 30.2 mmtp . . . . . 0 N--CA 1.454 -0.226 0 N-CA-C 109.26 -0.645 . . . . 0.0 109.26 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.656 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 74.7 m -126.76 154.65 43.93 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.497 1.123 . . . . 0.0 108.366 171.193 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 4' ' ' ASN . . . . . 0.419 ' HB3' HH11 ' A' ' 36' ' ' ARG . 91.2 m-20 -80.02 154.17 28.35 Favored 'General case' 0 C--N 1.327 -0.373 0 O-C-N 124.434 1.084 . . . . 0.0 109.219 -175.059 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 24.6 mmmt -139.08 -83.19 0.28 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.345 -177.808 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.599 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 56.5 tp -89.02 133.47 34.33 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.517 1.135 . . . . 0.0 109.332 -179.458 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.526 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.4 m -63.4 152.98 83.98 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 0.0 109.314 177.543 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 8' ' ' PRO . . . . . 0.526 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 89.9 Cg_endo -84.13 -41.33 0.64 Allowed 'Cis proline' 0 C--N 1.361 1.227 0 C-N-CA 120.958 -2.518 . . . . 0.0 111.133 2.228 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 9' ' ' ILE . . . . . 0.426 ' O ' ' C ' ' A' ' 10' ' ' ALA . 51.1 mm -115.43 -22.87 4.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.566 1.166 . . . . 0.0 109.26 -166.533 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.599 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -41.48 134.81 2.23 Favored 'General case' 0 C--N 1.322 -0.591 0 O-C-N 124.64 1.213 . . . . 0.0 109.213 -170.204 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 48.6 p90 -138.1 161.48 36.67 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.583 1.177 . . . . 0.0 111.033 -172.241 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 94.0 mttt -126.07 157.83 36.97 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.497 1.123 . . . . 0.0 109.274 179.193 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 87.0 m -81.67 129.89 34.86 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.569 1.168 . . . . 0.0 110.459 -179.222 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.651 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 90.1 m -69.05 146.34 97.13 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.453 1.096 . . . . 0.0 108.305 -175.949 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 15' ' ' PRO . . . . . 0.4 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 87.6 Cg_endo -75.94 156.05 38.78 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.448 1.762 . . . . 0.0 110.894 177.668 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -56.94 134.5 55.64 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.392 1.058 . . . . 0.0 110.43 -176.966 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 96.05 -11.8 67.38 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.462 1.101 . . . . 0.0 110.958 176.067 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.4 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 70.5 mmtt -103.7 148.48 26.0 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.49 0.759 . . . . 0.0 109.224 176.269 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.3 t-20 -135.07 -50.79 0.76 Allowed 'General case' 0 C--N 1.327 -0.401 0 O-C-N 124.46 1.1 . . . . 0.0 109.246 -168.839 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 39.8 mt -85.89 155.52 20.91 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.618 1.199 . . . . 0.0 109.263 -166.923 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.508 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 90.6 m -111.9 126.31 54.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 0.0 108.287 177.643 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.493 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 31.3 p90 -121.16 159.12 26.49 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.458 1.098 . . . . 0.0 110.867 -176.34 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.408 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 15.1 ptpt -132.2 149.83 52.29 Favored 'General case' 0 C--N 1.327 -0.383 0 O-C-N 124.417 1.073 . . . . 0.0 109.197 173.472 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 77.9 mtm -115.18 134.6 55.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 111.039 -177.64 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.411 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 78.0 m-85 -110.75 169.91 8.44 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.558 1.161 . . . . 0.0 111.029 173.363 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.402 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.2 mtt -114.22 142.5 46.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.33 1.019 . . . . 0.0 110.961 163.045 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 90.0 mmm -48.74 -28.36 3.57 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.956 -173.022 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.2 t -62.36 -76.66 0.06 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.479 1.112 . . . . 0.0 109.93 170.005 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 61.2 t0 -87.81 83.4 7.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 0.0 109.24 -174.923 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.492 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -77.66 -20.19 54.15 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.477 1.111 . . . . 0.0 109.364 174.691 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 93.0 m -71.3 -44.93 64.23 Favored 'General case' 0 C--N 1.323 -0.561 0 O-C-N 124.609 1.193 . . . . 0.0 110.452 -172.459 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 36.6 mm -125.74 126.43 24.92 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.581 1.175 . . . . 0.0 109.216 -174.962 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 33' ' ' PRO . . . . . 0.408 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 68.2 Cg_endo -71.22 159.54 51.67 Favored 'Trans proline' 0 C--N 1.362 1.24 0 O-C-N 124.462 1.769 . . . . 0.0 110.963 178.31 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 23.2 m -112.06 -33.13 2.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.461 1.1 . . . . 0.0 109.29 -166.438 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 35.6 mtpt -149.46 146.75 27.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.389 1.056 . . . . 0.0 109.209 179.388 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 36' ' ' ARG . . . . . 0.419 HH11 ' HB3' ' A' ' 4' ' ' ASN . 0.4 OUTLIER -133.81 171.55 14.0 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 110.329 176.061 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 179.0 -169.44 40.8 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.577 1.173 . . . . 0.0 110.935 -179.716 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 38' ' ' CYS . . . . . 0.656 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 83.9 m -104.48 151.57 23.4 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 108.358 -0.978 . . . . 0.0 108.358 -179.374 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.459 HD13 ' HD3' ' A' ' 43' ' ' PRO . 14.0 tt -159.6 161.54 1.51 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.583 1.177 . . . . 0.0 109.272 169.096 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 24.6 p-10 -89.25 -47.46 8.04 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.334 1.021 . . . . 0.0 109.287 179.783 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 67.9 t -112.92 127.71 70.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.11 . . . . 0.0 109.254 -177.448 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.9 t -69.82 121.4 82.52 Favored Pre-proline 0 C--N 1.326 -0.43 0 O-C-N 124.485 1.116 . . . . 0.0 108.284 -172.929 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 43' ' ' PRO . . . . . 0.459 ' HD3' HD13 ' A' ' 39' ' ' ILE . 50.3 Cg_endo -70.06 138.15 36.21 Favored 'Trans proline' 0 C--N 1.358 1.073 0 O-C-N 124.465 1.771 . . . . 0.0 110.971 -179.356 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.49 159.13 34.84 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.519 1.137 . . . . 0.0 109.379 179.479 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.7 m-20 -72.28 142.27 48.89 Favored 'General case' 0 C--N 1.323 -0.565 0 O-C-N 124.447 1.092 . . . . 0.0 109.472 -174.295 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 92.4 p -108.65 175.58 5.42 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.373 1.045 . . . . 0.0 110.022 177.719 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.1 mt -75.57 -24.8 56.67 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.579 1.174 . . . . 0.0 109.354 -176.505 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.1 mt -97.17 -49.57 4.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.618 1.199 . . . . 0.0 109.406 -172.577 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.1 m -124.96 146.51 30.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.444 1.09 . . . . 0.0 109.267 -174.34 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 50' ' ' LYS . . . . . 0.411 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 87.0 tttt -103.66 145.49 29.98 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.449 1.093 . . . . 0.0 109.313 179.701 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 97.5 m-85 -117.12 125.59 51.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.439 1.087 . . . . 0.0 110.961 -177.832 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 60.3 t -125.48 131.13 72.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.54 0 O-C-N 124.542 1.151 . . . . 0.0 109.347 172.333 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 53' ' ' CYS . . . . . 0.493 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 8.1 m -120.4 161.58 20.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.136 . . . . 0.0 108.382 -178.78 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.5 p -158.23 149.56 21.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.117 . . . . 0.0 108.416 174.729 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 48.4 p-10 -105.07 35.17 2.9 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.538 1.149 . . . . 0.0 109.278 -159.127 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 63.1 p -135.19 171.56 14.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.546 1.154 . . . . 0.0 110.324 173.198 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 49.5 m-20 -76.22 135.73 39.7 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.543 1.152 . . . . 0.0 109.315 -171.935 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 75.6 mtm180 52.76 31.97 11.38 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.575 1.172 . . . . 0.0 110.28 172.095 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 59' ' ' CYS . . . . . 0.508 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 28.4 p -84.23 -24.97 29.8 Favored 'General case' 0 C--N 1.326 -0.413 0 O-C-N 124.348 1.03 . . . . 0.0 108.305 -173.951 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 60' ' ' ASN . . . . . 0.634 ' OXT' ' OD1' ' A' ' 60' ' ' ASN . 48.4 p30 . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.442 1.088 . . . . 0.0 109.278 -177.928 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 92.7 mttt . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.291 -0.633 . . . . 0.0 109.291 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.585 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 80.3 m -124.64 154.34 40.89 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.586 1.179 . . . . 0.0 108.322 174.63 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 4' ' ' ASN . . . . . 0.564 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 98.4 m-20 -80.78 160.43 24.87 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.483 1.114 . . . . 0.0 109.299 -173.095 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 38.1 ttpt -137.69 -84.34 0.31 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.568 1.167 . . . . 0.0 109.347 178.029 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.59 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 91.7 mt -99.76 150.49 22.27 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.502 1.126 . . . . 0.0 109.297 179.174 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.528 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 34.5 m -71.18 154.13 94.04 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.121 . . . . 0.0 109.279 175.176 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 8' ' ' PRO . . . . . 0.528 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 98.4 Cg_endo -84.1 -42.21 0.56 Allowed 'Cis proline' 0 C--N 1.359 1.114 0 C-N-CA 121.065 -2.473 . . . . 0.0 110.989 1.213 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 51.1 mm -115.57 -16.21 9.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.43 0 O-C-N 124.427 1.079 . . . . 0.0 109.202 -166.166 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.59 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -42.84 131.72 4.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.453 1.095 . . . . 0.0 109.326 -173.696 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 51.7 p90 -138.83 163.59 31.85 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.523 1.139 . . . . 0.0 110.969 -173.593 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 53.3 mtpt -112.98 149.63 33.0 Favored 'General case' 0 C--N 1.323 -0.557 0 O-C-N 124.533 1.145 . . . . 0.0 109.323 172.153 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 97.1 m -84.69 122.59 29.31 Favored 'General case' 0 N--CA 1.451 -0.412 0 O-C-N 124.465 1.103 . . . . 0.0 110.346 175.613 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.585 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 82.5 m -69.3 140.22 90.23 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 108.22 -173.291 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 15' ' ' PRO . . . . . 0.405 ' CG ' ' HD2' ' A' ' 18' ' ' LYS . 94.7 Cg_endo -75.71 155.05 39.62 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.628 1.857 . . . . 0.0 111.008 173.865 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -57.04 135.61 56.31 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.445 1.09 . . . . 0.0 110.295 175.941 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 102.35 -22.49 37.49 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.479 1.112 . . . . 0.0 110.94 -178.969 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.405 ' HD2' ' CG ' ' A' ' 15' ' ' PRO . 84.0 mttt -99.95 154.75 18.13 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.481 0.753 . . . . 0.0 109.341 173.774 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 18.7 t-20 -154.98 -30.1 0.1 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.531 1.145 . . . . 0.0 109.446 -168.927 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 45.2 mt -90.84 152.19 20.86 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.481 1.113 . . . . 0.0 109.297 -177.155 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.53 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 92.5 m -114.68 133.16 56.08 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.676 1.235 . . . . 0.0 108.268 173.302 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.423 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 20.8 p90 -120.94 155.72 33.63 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.458 1.098 . . . . 0.0 111.046 -174.673 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 15.9 ptpt -132.75 147.33 52.32 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.373 1.046 . . . . 0.0 109.242 168.137 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 84.9 mtp -113.44 138.75 49.64 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.575 1.172 . . . . 0.0 110.985 -177.492 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.421 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 95.5 m-85 -115.68 166.6 11.75 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.589 1.181 . . . . 0.0 110.917 174.083 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.419 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.8 mtt -116.25 142.11 47.26 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.419 1.074 . . . . 0.0 110.956 165.146 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.6 mmm -47.5 -29.93 3.11 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.446 1.091 . . . . 0.0 111.0 -172.835 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.2 t -62.48 -76.21 0.06 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 110.021 170.552 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 62.2 t0 -88.12 83.95 6.95 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.569 1.168 . . . . 0.0 109.23 -174.494 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.449 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.12 -20.05 52.89 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.625 1.203 . . . . 0.0 109.21 174.561 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.0 m -72.03 -45.13 62.03 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.477 1.11 . . . . 0.0 110.415 -171.547 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 39.2 mm -125.36 125.07 25.17 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.537 1.148 . . . . 0.0 109.377 -174.557 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 71.4 Cg_endo -71.95 157.19 55.25 Favored 'Trans proline' 0 C--N 1.358 1.068 0 O-C-N 124.502 1.79 . . . . 0.0 110.832 178.466 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 34.7 m -117.11 -21.96 4.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.469 1.106 . . . . 0.0 109.361 -165.179 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 46.4 mtpt -141.35 138.44 33.07 Favored 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.441 1.088 . . . . 0.0 109.236 -179.845 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -139.98 151.29 45.39 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.566 1.166 . . . . 0.0 110.215 175.078 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -179.38 -164.89 32.66 Favored Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.607 1.192 . . . . 0.0 110.929 -178.185 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 38' ' ' CYS . . . . . 0.559 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 40.0 m -101.75 154.8 18.57 Favored 'General case' 0 C--N 1.326 -0.422 0 N-CA-C 108.305 -0.998 . . . . 0.0 108.305 -177.306 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.52 HD13 ' HD3' ' A' ' 43' ' ' PRO . 12.2 tt -159.8 161.27 1.55 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.326 168.543 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 23.3 p-10 -90.04 -50.44 6.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.565 1.166 . . . . 0.0 109.382 178.688 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.3 t -115.32 127.76 72.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.531 1.144 . . . . 0.0 109.371 -176.896 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.9 t -70.11 124.08 90.04 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.389 1.056 . . . . 0.0 108.314 -175.978 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 43' ' ' PRO . . . . . 0.52 ' HD3' HD13 ' A' ' 39' ' ' ILE . 73.6 Cg_endo -77.42 143.3 21.81 Favored 'Trans proline' 0 C--N 1.361 1.231 0 O-C-N 124.423 1.749 . . . . 0.0 111.046 -178.178 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -68.97 158.79 34.0 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.451 1.094 . . . . 0.0 109.251 179.91 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 94.8 m-20 -74.6 145.45 43.3 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.595 1.185 . . . . 0.0 109.313 -173.83 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 86.5 p -109.98 176.65 4.98 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.47 1.106 . . . . 0.0 109.969 177.784 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.29 -27.22 56.53 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.464 1.103 . . . . 0.0 109.312 -176.38 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.8 mt -95.48 -48.3 5.9 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.429 1.081 . . . . 0.0 109.25 -172.137 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 28.7 m -124.54 146.6 29.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.147 . . . . 0.0 109.37 -175.793 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 50' ' ' LYS . . . . . 0.421 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.7 tttt -103.83 145.04 30.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.266 178.109 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 97.8 m-85 -116.3 127.43 54.7 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.508 1.13 . . . . 0.0 110.891 -178.158 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 52' ' ' VAL . . . . . 0.423 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 61.5 t -124.56 133.71 68.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.462 1.101 . . . . 0.0 109.303 172.589 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 7.5 m -121.42 162.93 19.56 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.462 1.101 . . . . 0.0 108.365 176.726 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.4 p -160.03 149.92 18.22 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.121 . . . . 0.0 108.312 173.551 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.8 p-10 -104.86 32.04 4.41 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.504 1.128 . . . . 0.0 109.367 -156.57 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 56' ' ' THR . . . . . 0.411 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 74.6 p -135.18 173.02 12.19 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.519 1.137 . . . . 0.0 110.331 175.762 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 41.1 m-20 -75.97 136.78 40.02 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.415 1.072 . . . . 0.0 109.331 -171.995 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 76.7 mtm180 50.03 32.35 5.67 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.448 1.093 . . . . 0.0 110.256 172.311 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 59' ' ' CYS . . . . . 0.53 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 27.4 p -82.44 -21.78 35.53 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.522 1.139 . . . . 0.0 108.337 -175.027 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 60' ' ' ASN . . . . . 0.564 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 43.7 p30 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.392 1.058 . . . . 0.0 109.296 175.289 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 24.9 mmtp . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 109.33 -0.619 . . . . 0.0 109.33 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.677 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 62.7 m -121.57 149.36 43.25 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.42 1.075 . . . . 0.0 108.325 176.507 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 4' ' ' ASN . . . . . 0.584 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 97.9 m-20 -80.88 148.79 29.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.454 1.096 . . . . 0.0 109.349 -176.422 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 26.8 mmmt -137.74 -83.78 0.32 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.268 -174.635 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.681 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 53.9 tp -85.72 135.2 33.85 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.413 1.071 . . . . 0.0 109.244 179.188 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.535 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.2 m -64.49 154.11 85.02 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.362 1.039 . . . . 0.0 109.287 178.139 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 8' ' ' PRO . . . . . 0.535 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 96.0 Cg_endo -84.54 -42.73 0.49 Allowed 'Cis proline' 0 C--N 1.361 1.206 0 C-N-CA 120.943 -2.524 . . . . 0.0 110.955 1.462 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 50.9 mm -116.97 -15.53 9.3 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.555 0 O-C-N 124.493 1.121 . . . . 0.0 109.339 -166.48 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.681 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -44.27 134.45 4.96 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.458 1.099 . . . . 0.0 109.335 -173.431 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 52.1 p90 -136.65 161.95 34.5 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.476 1.11 . . . . 0.0 110.988 -175.759 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 97.0 mttt -123.33 154.49 38.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.57 1.169 . . . . 0.0 109.328 177.551 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 93.6 m -82.75 129.54 34.99 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.448 1.092 . . . . 0.0 110.352 -177.841 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.611 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 86.6 m -69.19 142.27 92.54 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 108.303 -175.432 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 88.0 Cg_endo -76.84 155.44 34.57 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.482 1.78 . . . . 0.0 110.905 177.901 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.31 135.93 56.52 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.498 1.123 . . . . 0.0 110.276 176.947 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 100.08 -28.01 17.64 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.528 1.143 . . . . 0.0 111.003 -176.932 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 83.4 mttt -100.39 155.42 17.82 Favored 'General case' 0 C--N 1.323 -0.562 0 O-C-N 124.539 0.788 . . . . 0.0 109.288 171.771 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 43.3 t30 -150.55 -34.56 0.16 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.548 1.155 . . . . 0.0 109.256 -172.371 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 49.8 mt -90.28 155.66 18.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.395 1.06 . . . . 0.0 109.427 -171.561 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 88.4 m -111.75 127.92 55.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.397 1.061 . . . . 0.0 108.236 175.559 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.425 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 20.0 p90 -116.01 155.65 27.7 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.549 1.156 . . . . 0.0 111.012 -177.427 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.463 ' HE3' ' HA ' ' A' ' 60' ' ' ASN . 17.8 ptpt -135.15 144.85 47.28 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.411 1.069 . . . . 0.0 109.33 168.256 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 75.9 mtm -110.24 138.5 46.54 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.511 1.132 . . . . 0.0 111.015 -178.688 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 87.9 m-85 -113.28 168.37 9.79 Favored 'General case' 0 C--N 1.327 -0.4 0 O-C-N 124.424 1.077 . . . . 0.0 110.89 173.116 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 65.8 mtt -116.7 143.59 45.46 Favored 'General case' 0 C--N 1.328 -0.365 0 O-C-N 124.514 1.134 . . . . 0.0 110.952 163.359 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 27' ' ' MET . . . . . 0.404 ' HA ' HD11 ' A' ' 30' ' ' LEU . 92.7 mmm -49.44 -29.13 6.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.46 1.1 . . . . 0.0 111.028 -173.213 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.3 t -60.25 -76.95 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.601 1.188 . . . . 0.0 110.126 171.136 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 63.4 t0 -90.01 84.77 6.2 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.518 1.136 . . . . 0.0 109.322 -175.123 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.521 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -77.03 -21.51 54.46 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.406 1.066 . . . . 0.0 109.317 175.72 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 94.2 m -71.49 -44.27 65.03 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.57 1.169 . . . . 0.0 110.338 -171.884 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 36.2 mm -125.59 125.15 25.02 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.559 1.162 . . . . 0.0 109.209 -174.39 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 60.6 Cg_endo -70.75 160.44 49.4 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.611 1.848 . . . . 0.0 111.143 179.387 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 18.1 m -109.9 -31.74 2.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.531 0 O-C-N 124.394 1.059 . . . . 0.0 109.296 -166.074 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 36.1 mtpt -147.33 147.74 30.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.546 1.154 . . . . 0.0 109.395 -179.788 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 36' ' ' ARG . . . . . 0.43 ' HD3' ' N ' ' A' ' 36' ' ' ARG . 0.1 OUTLIER -134.53 170.75 15.3 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.477 1.111 . . . . 0.0 110.3 173.643 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 174.04 -167.27 39.68 Favored Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.485 1.115 . . . . 0.0 110.924 177.199 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 38' ' ' CYS . . . . . 0.677 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 63.8 m -100.05 152.86 19.73 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 108.267 -1.012 . . . . 0.0 108.267 178.067 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.497 HD13 ' HD3' ' A' ' 43' ' ' PRO . 10.6 tt -157.44 161.31 1.81 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.425 0 O-C-N 124.527 1.142 . . . . 0.0 109.211 171.119 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 23.5 p-10 -90.41 -51.26 5.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.547 1.154 . . . . 0.0 109.247 -179.651 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.2 t -114.9 127.95 72.23 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.406 0 O-C-N 124.447 1.092 . . . . 0.0 109.349 -177.304 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.9 t -70.63 121.22 83.02 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.13 . . . . 0.0 108.345 -176.298 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 43' ' ' PRO . . . . . 0.497 ' HD3' HD13 ' A' ' 39' ' ' ILE . 58.8 Cg_endo -74.78 142.62 28.81 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.526 1.803 . . . . 0.0 111.053 -177.961 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.64 159.6 33.13 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.487 1.117 . . . . 0.0 109.288 179.723 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.6 m-20 -74.61 145.24 43.45 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.123 . . . . 0.0 109.288 -173.22 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 96.1 p -109.65 177.34 4.76 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.464 1.102 . . . . 0.0 110.081 176.446 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 95.9 mt -75.53 -28.84 59.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.536 1.147 . . . . 0.0 109.303 -177.688 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 95.2 mt -93.54 -48.75 6.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.099 . . . . 0.0 109.392 -171.627 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 26.0 m -125.6 147.17 30.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 109.29 -174.975 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.8 tttt -106.42 144.24 33.38 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.457 1.098 . . . . 0.0 109.321 178.627 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 96.6 m-85 -116.86 127.73 54.56 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.429 1.081 . . . . 0.0 111.055 -177.851 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 52' ' ' VAL . . . . . 0.425 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 59.2 t -125.55 131.09 72.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.512 1.132 . . . . 0.0 109.225 174.508 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 53' ' ' CYS . . . . . 0.407 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 4.7 m -119.49 160.97 21.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.559 1.162 . . . . 0.0 108.359 178.414 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.4 p -160.97 147.05 14.71 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.498 1.124 . . . . 0.0 108.394 175.051 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 47.2 p-10 -105.72 35.96 2.7 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.373 1.046 . . . . 0.0 109.237 -161.177 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 56' ' ' THR . . . . . 0.405 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 46.2 p -134.71 170.11 16.32 Favored 'General case' 0 C--N 1.323 -0.576 0 O-C-N 124.555 1.159 . . . . 0.0 110.471 176.31 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 48.3 m-20 -77.7 137.01 38.26 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.473 1.108 . . . . 0.0 109.298 -169.13 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 77.0 mtm180 51.27 34.31 11.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.115 . . . . 0.0 110.253 172.649 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 59' ' ' CYS . . . . . 0.405 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 27.0 p -83.48 -27.22 29.6 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.493 1.121 . . . . 0.0 108.361 -173.471 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 60' ' ' ASN . . . . . 0.584 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 52.1 p30 . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.506 1.129 . . . . 0.0 109.315 178.168 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 92.4 mttt . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.357 -0.608 . . . . 0.0 109.357 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.622 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 77.2 m -124.89 154.62 40.8 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.457 1.098 . . . . 0.0 108.323 175.104 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 88.8 m-20 -79.12 160.5 27.01 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.559 1.162 . . . . 0.0 109.35 -171.097 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 36.7 ttpt -137.05 -84.13 0.34 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.55 1.156 . . . . 0.0 109.196 -178.732 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.658 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 45.2 tp -113.49 144.46 42.8 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.49 1.119 . . . . 0.0 109.275 -176.958 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.449 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 34.6 m -62.58 151.41 83.73 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.485 1.116 . . . . 0.0 109.253 175.958 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 8' ' ' PRO . . . . . 0.449 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 93.4 Cg_endo -83.7 -41.78 0.63 Allowed 'Cis proline' 0 C--N 1.361 1.209 0 C-N-CA 120.945 -2.523 . . . . 0.0 111.064 1.906 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 50.4 mm -117.18 -17.81 7.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.383 1.052 . . . . 0.0 109.288 -165.993 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.658 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -44.1 133.15 5.31 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.519 1.137 . . . . 0.0 109.317 -172.378 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 53.8 p90 -139.83 164.38 30.13 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.453 1.095 . . . . 0.0 110.92 -174.143 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 96.9 mttt -111.13 148.43 32.73 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.588 1.18 . . . . 0.0 109.324 172.656 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 97.0 m -85.1 124.88 32.29 Favored 'General case' 0 C--N 1.322 -0.597 0 O-C-N 124.518 1.136 . . . . 0.0 110.393 175.231 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.589 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 85.1 m -69.14 142.35 92.78 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.469 1.106 . . . . 0.0 108.306 -173.003 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 15' ' ' PRO . . . . . 0.421 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 96.5 Cg_endo -76.9 154.31 33.65 Favored 'Trans proline' 0 C--N 1.359 1.114 0 O-C-N 124.574 1.828 . . . . 0.0 110.972 175.577 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -56.58 134.94 54.75 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.507 1.129 . . . . 0.0 110.18 -178.654 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.56 -11.62 64.85 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.558 1.161 . . . . 0.0 110.971 176.558 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.421 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 71.4 mmtt -104.69 148.24 26.78 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.512 0.772 . . . . 0.0 109.239 176.401 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 19.2 t-20 -135.36 -49.98 0.73 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.423 1.077 . . . . 0.0 109.398 -168.564 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 50.7 mt -84.82 155.01 21.97 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.426 1.079 . . . . 0.0 109.255 -167.515 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.517 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 90.4 m -113.24 127.12 56.06 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.512 1.133 . . . . 0.0 108.332 178.243 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.447 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 30.9 p90 -120.32 157.02 30.1 Favored 'General case' 0 C--N 1.323 -0.576 0 O-C-N 124.466 1.104 . . . . 0.0 110.99 -175.116 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.0 ptpt -132.41 149.85 52.27 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.477 1.11 . . . . 0.0 109.324 171.293 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 79.3 mtp -114.46 137.08 52.3 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.48 1.112 . . . . 0.0 111.048 -176.311 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 96.9 m-85 -115.24 166.2 12.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.522 1.139 . . . . 0.0 110.947 174.466 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.41 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.1 mtt -114.95 142.04 47.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 0.0 111.039 164.644 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.4 mmm -47.73 -30.68 4.05 Favored 'General case' 0 C--N 1.327 -0.401 0 O-C-N 124.356 1.035 . . . . 0.0 111.02 -173.031 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.3 t -65.08 -66.71 0.51 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 0.0 110.009 172.871 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 62.5 t0 -94.45 82.58 4.04 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 1.129 . . . . 0.0 109.243 -174.997 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.453 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.25 -19.98 52.61 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.548 1.155 . . . . 0.0 109.288 174.868 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 94.7 m -72.23 -45.05 61.84 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.488 1.118 . . . . 0.0 110.437 -171.705 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.9 mm -125.44 124.96 25.12 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.463 1.102 . . . . 0.0 109.278 -174.219 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 73.3 Cg_endo -72.53 157.32 52.93 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.463 1.77 . . . . 0.0 110.934 177.94 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 34.4 m -116.89 -22.76 4.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.351 -165.819 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 46.7 mtpt -142.12 138.59 31.75 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.507 1.129 . . . . 0.0 109.279 -179.486 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.4 mpp_? -139.9 150.02 44.07 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.452 1.095 . . . . 0.0 110.345 175.433 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -177.02 -165.98 33.25 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.548 1.155 . . . . 0.0 111.128 -176.172 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 38' ' ' CYS . . . . . 0.622 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 72.3 m -108.77 150.96 26.86 Favored 'General case' 0 C--N 1.324 -0.527 0 N-CA-C 108.401 -0.963 . . . . 0.0 108.401 -175.127 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.458 HD13 ' HD3' ' A' ' 43' ' ' PRO . 14.4 tt -160.03 161.73 1.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.427 1.079 . . . . 0.0 109.284 169.631 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 26.4 p-10 -88.83 -46.61 8.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.131 . . . . 0.0 109.346 179.795 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 66.3 t -114.24 127.75 71.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.498 1.124 . . . . 0.0 109.271 -178.663 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.2 t -69.65 122.82 87.04 Favored Pre-proline 0 C--N 1.323 -0.55 0 O-C-N 124.417 1.073 . . . . 0.0 108.24 -175.162 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 43' ' ' PRO . . . . . 0.458 ' HD3' HD13 ' A' ' 39' ' ' ILE . 51.0 Cg_endo -69.97 139.28 39.12 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.57 1.826 . . . . 0.0 110.974 -179.413 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.86 157.95 36.43 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.535 1.147 . . . . 0.0 109.284 -178.671 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 94.9 m-20 -73.98 143.53 45.57 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.473 1.108 . . . . 0.0 109.412 -173.899 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 87.8 p -110.79 176.78 4.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.573 1.17 . . . . 0.0 109.935 178.251 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.03 -26.87 57.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 109.188 -176.532 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.8 mt -95.77 -48.6 5.7 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.498 1.124 . . . . 0.0 109.31 -172.303 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 29.2 m -124.52 146.87 29.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.562 1.164 . . . . 0.0 109.312 -175.491 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.7 tttt -105.83 145.23 31.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 109.288 178.976 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.2 m-85 -116.74 127.17 54.12 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.455 1.097 . . . . 0.0 111.008 -178.418 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 52' ' ' VAL . . . . . 0.429 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 60.6 t -124.9 130.22 73.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 109.331 173.232 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 53' ' ' CYS . . . . . 0.447 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 15.1 m -118.83 161.46 20.11 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.419 1.074 . . . . 0.0 108.309 179.143 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.6 p -157.59 149.8 22.5 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.485 1.115 . . . . 0.0 108.32 174.155 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.8 p-10 -105.05 33.18 3.76 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.452 1.095 . . . . 0.0 109.309 -157.372 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 56' ' ' THR . . . . . 0.414 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 75.2 p -134.99 172.08 13.52 Favored 'General case' 0 C--N 1.327 -0.381 0 O-C-N 124.479 1.112 . . . . 0.0 110.305 173.7 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 41.4 m-20 -75.85 137.25 40.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.148 . . . . 0.0 109.341 -172.693 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 77.6 mtm180 50.7 33.22 7.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.375 1.047 . . . . 0.0 110.264 171.973 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 59' ' ' CYS . . . . . 0.517 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 30.6 p -84.52 -25.58 28.7 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.464 1.102 . . . . 0.0 108.327 -175.967 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 49.6 p30 . . . . . 0 C--N 1.324 -0.521 0 O-C-N 124.535 1.147 . . . . 0.0 109.271 179.819 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 95.2 mttt . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.614 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 83.0 m -125.03 157.66 35.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.546 1.154 . . . . 0.0 108.432 175.385 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 4' ' ' ASN . . . . . 0.504 ' HB2' ' OXT' ' A' ' 60' ' ' ASN . 91.6 m-20 -81.86 156.34 24.89 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 109.325 -177.701 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 26.9 mmmt -140.52 -83.08 0.23 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.452 1.095 . . . . 0.0 109.371 -177.879 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.617 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 54.5 tp -88.2 133.87 33.92 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.533 1.146 . . . . 0.0 109.293 -179.501 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.524 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.5 m -63.52 153.28 83.42 Favored Pre-proline 0 C--N 1.324 -0.525 0 O-C-N 124.598 1.186 . . . . 0.0 109.294 177.214 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 8' ' ' PRO . . . . . 0.524 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 89.3 Cg_endo -84.1 -41.54 0.63 Allowed 'Cis proline' 0 C--N 1.36 1.144 0 C-N-CA 121.115 -2.452 . . . . 0.0 111.014 1.902 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 9' ' ' ILE . . . . . 0.428 ' O ' ' C ' ' A' ' 10' ' ' ALA . 51.4 mm -115.19 -22.33 4.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.567 1.167 . . . . 0.0 109.298 -167.115 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.617 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -41.67 134.62 2.42 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.354 1.034 . . . . 0.0 109.401 -171.092 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 47.5 p90 -138.83 162.08 35.67 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.444 1.09 . . . . 0.0 111.048 -172.988 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 94.5 mttt -125.41 157.85 35.83 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 0.0 109.296 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 93.6 m -81.66 129.03 34.56 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 110.425 179.788 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.614 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 85.3 m -69.21 148.02 97.45 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.538 1.149 . . . . 0.0 108.349 -176.788 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 15' ' ' PRO . . . . . 0.427 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 85.3 Cg_endo -76.01 155.66 38.4 Favored 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.505 1.792 . . . . 0.0 111.037 176.562 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -56.28 135.5 53.58 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.551 1.157 . . . . 0.0 110.336 -177.428 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.23 -15.51 62.23 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.515 1.135 . . . . 0.0 110.941 175.75 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.427 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 71.7 mmtt -99.74 148.97 23.82 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.41 0.712 . . . . 0.0 109.377 178.308 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.0 t-20 -135.6 -51.24 0.74 Allowed 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.568 1.167 . . . . 0.0 109.387 -168.496 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 40.8 mt -85.1 154.42 22.06 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.475 1.109 . . . . 0.0 109.303 -167.09 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.474 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 90.0 m -112.61 125.35 54.18 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.406 1.066 . . . . 0.0 108.299 177.623 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.503 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 31.0 p90 -121.28 159.66 25.53 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.466 1.104 . . . . 0.0 110.971 -175.662 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.409 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 15.3 ptpt -133.05 149.94 52.15 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.42 1.075 . . . . 0.0 109.256 174.474 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 77.9 mtm -115.72 136.44 53.05 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.503 1.127 . . . . 0.0 111.097 -176.609 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.411 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 76.6 m-85 -112.98 170.76 7.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.625 1.203 . . . . 0.0 110.989 175.309 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 64.8 mtt -117.82 146.04 44.13 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.603 1.189 . . . . 0.0 111.014 170.594 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 93.9 mmm -52.68 -22.34 5.03 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.453 1.096 . . . . 0.0 111.028 175.638 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.1 t -65.03 -77.59 0.06 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.517 1.136 . . . . 0.0 110.042 166.946 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 67.8 t0 -100.8 95.17 6.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 109.211 -174.774 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 2.5 mm? -79.81 -28.05 40.24 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.52 1.138 . . . . 0.0 109.343 175.953 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 97.7 m -66.89 -41.78 86.62 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.59 1.181 . . . . 0.0 110.332 -169.959 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.0 mm -124.81 127.7 25.08 Favored Pre-proline 0 C--N 1.323 -0.551 0 O-C-N 124.552 1.157 . . . . 0.0 109.211 -174.493 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 33' ' ' PRO . . . . . 0.409 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 60.2 Cg_endo -70.78 159.27 53.19 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.418 1.746 . . . . 0.0 110.976 179.217 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 28.3 m -113.34 -32.99 2.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.458 1.099 . . . . 0.0 109.302 -166.67 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 36.1 mtpt -150.05 146.06 26.75 Favored 'General case' 0 C--N 1.327 -0.397 0 O-C-N 124.462 1.101 . . . . 0.0 109.202 179.659 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 36' ' ' ARG . . . . . 0.431 HH11 ' HB3' ' A' ' 4' ' ' ASN . 0.2 OUTLIER -132.2 170.89 14.38 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.453 1.096 . . . . 0.0 110.251 175.67 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 179.51 -169.41 40.45 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.465 1.103 . . . . 0.0 111.075 -179.376 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 38' ' ' CYS . . . . . 0.612 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 81.2 m -106.19 151.25 25.01 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 108.263 -1.014 . . . . 0.0 108.263 -177.579 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.455 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.8 tt -159.84 161.42 1.51 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.537 1.148 . . . . 0.0 109.195 168.432 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 24.6 p-10 -88.82 -46.83 8.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.407 1.067 . . . . 0.0 109.34 179.315 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 67.1 t -112.95 128.32 69.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 -177.687 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.9 t -70.07 121.67 83.72 Favored Pre-proline 0 C--N 1.326 -0.452 0 O-C-N 124.526 1.141 . . . . 0.0 108.258 -172.606 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 43' ' ' PRO . . . . . 0.455 ' HD3' HD13 ' A' ' 39' ' ' ILE . 50.4 Cg_endo -70.16 138.55 36.8 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.486 1.782 . . . . 0.0 110.999 -179.466 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.21 159.03 34.74 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 1.131 . . . . 0.0 109.255 178.848 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.7 m-20 -71.96 142.39 49.41 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.103 . . . . 0.0 109.257 -174.287 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 95.4 p -108.21 174.71 5.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 109.991 177.045 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.0 mt -74.76 -26.85 60.06 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.633 1.208 . . . . 0.0 109.261 -177.636 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.6 mt -93.19 -51.22 5.12 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.425 1.078 . . . . 0.0 109.262 -172.639 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 29.2 m -125.43 147.33 30.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.431 1.082 . . . . 0.0 109.362 -174.604 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 50' ' ' LYS . . . . . 0.411 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.9 tttt -102.76 145.84 29.14 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.433 1.083 . . . . 0.0 109.357 179.522 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 97.4 m-85 -117.0 124.71 50.01 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.622 1.201 . . . . 0.0 110.96 -178.004 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 57.6 t -125.3 130.33 72.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.434 1.084 . . . . 0.0 109.32 172.051 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 53' ' ' CYS . . . . . 0.503 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 8.1 m -118.95 161.41 20.24 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.449 1.093 . . . . 0.0 108.289 -178.206 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.9 p -156.78 150.01 24.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 108.293 174.148 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.8 p-10 -105.39 34.58 3.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.622 1.202 . . . . 0.0 109.29 -157.699 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 56' ' ' THR . . . . . 0.418 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 64.5 p -136.52 172.44 13.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 110.463 173.954 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 42.4 m-20 -75.88 136.05 40.14 Favored 'General case' 0 C--N 1.327 -0.4 0 O-C-N 124.417 1.073 . . . . 0.0 109.333 -172.691 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 72.4 mtm180 51.72 32.53 9.55 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.125 . . . . 0.0 110.338 171.622 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 59' ' ' CYS . . . . . 0.474 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 30.7 p -84.34 -25.04 29.49 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.523 1.139 . . . . 0.0 108.306 -175.002 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 60' ' ' ASN . . . . . 0.778 ' OXT' ' OD1' ' A' ' 60' ' ' ASN . 52.4 p30 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 109.27 179.759 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 28.2 mmtp . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.682 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 65.1 m -119.34 147.12 44.68 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.528 1.142 . . . . 0.0 108.233 177.058 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 4' ' ' ASN . . . . . 0.615 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 99.6 m-20 -78.86 151.32 31.89 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.508 1.13 . . . . 0.0 109.404 -175.496 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 67.9 mmtt -136.7 -84.25 0.35 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.475 1.109 . . . . 0.0 109.4 -179.24 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.638 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 50.7 tp -87.24 137.75 32.07 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.481 1.113 . . . . 0.0 109.254 179.246 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.497 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.0 m -65.08 153.23 89.59 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.526 1.141 . . . . 0.0 109.363 176.381 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 8' ' ' PRO . . . . . 0.497 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 96.0 Cg_endo -84.23 -42.75 0.5 Allowed 'Cis proline' 0 C--N 1.359 1.106 0 C-N-CA 120.988 -2.505 . . . . 0.0 111.124 1.479 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 9' ' ' ILE . . . . . 0.417 ' O ' ' C ' ' A' ' 10' ' ' ALA . 50.7 mm -116.29 -16.94 8.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.527 1.142 . . . . 0.0 109.331 -165.814 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.638 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -42.45 132.5 3.53 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.492 1.12 . . . . 0.0 109.379 -172.125 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 50.9 p90 -137.16 161.0 37.34 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.531 1.144 . . . . 0.0 110.915 -173.604 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 96.3 mttt -124.53 155.05 39.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.436 1.085 . . . . 0.0 109.301 177.11 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 92.9 m -85.98 126.28 34.01 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.482 1.114 . . . . 0.0 110.424 -172.949 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.682 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 98.9 m -69.35 142.91 92.85 Favored Pre-proline 0 C--N 1.324 -0.528 0 O-C-N 124.491 1.12 . . . . 0.0 108.309 -178.06 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 92.2 Cg_endo -76.28 155.09 37.03 Favored 'Trans proline' 0 C--N 1.358 1.065 0 O-C-N 124.593 1.839 . . . . 0.0 110.91 178.282 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -56.25 136.23 53.18 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.392 1.058 . . . . 0.0 110.258 176.18 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 101.98 -27.5 20.14 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.455 1.097 . . . . 0.0 110.985 -176.895 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 84.9 mttt -99.5 154.67 18.06 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.561 0.801 . . . . 0.0 109.386 174.164 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 42.6 t30 -149.13 -35.62 0.18 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.418 1.074 . . . . 0.0 109.37 -167.699 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 47.6 mt -92.69 152.83 19.31 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.43 1.081 . . . . 0.0 109.287 -172.914 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 96.8 m -114.19 128.45 56.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.141 . . . . 0.0 108.322 173.136 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.47 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 33.2 p90 -119.45 159.51 24.12 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.604 1.19 . . . . 0.0 110.969 -177.102 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 14.8 ptpt -131.7 148.8 52.61 Favored 'General case' 0 C--N 1.323 -0.557 0 O-C-N 124.613 1.196 . . . . 0.0 109.323 170.212 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 77.7 mtm -113.31 135.57 53.7 Favored 'General case' 0 C--N 1.327 -0.376 0 O-C-N 124.398 1.061 . . . . 0.0 111.012 -177.944 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.402 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 85.4 m-85 -111.22 169.69 8.62 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.375 1.047 . . . . 0.0 111.028 173.076 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.42 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.0 mtt -117.19 142.14 47.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.346 1.028 . . . . 0.0 111.058 165.361 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 93.2 mmm -47.22 -30.21 2.85 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.658 1.224 . . . . 0.0 110.88 -173.121 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.5 t -61.92 -75.88 0.07 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.43 1.081 . . . . 0.0 109.913 171.149 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 62.3 t0 -89.46 84.5 6.41 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.494 1.121 . . . . 0.0 109.263 -174.744 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.499 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.18 -20.0 52.82 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.448 1.092 . . . . 0.0 109.291 175.156 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.8 m -72.01 -44.49 63.35 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.412 1.07 . . . . 0.0 110.397 -172.835 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.8 mm -125.48 126.51 25.03 Favored Pre-proline 0 C--N 1.326 -0.436 0 O-C-N 124.533 1.146 . . . . 0.0 109.143 -174.578 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 70.8 Cg_endo -71.81 160.44 47.9 Favored 'Trans proline' 0 C--N 1.362 1.254 0 O-C-N 124.465 1.771 . . . . 0.0 110.976 178.545 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 20.9 m -110.77 -33.03 2.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.35 1.031 . . . . 0.0 109.276 -166.301 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 30.9 mtpt -150.01 149.44 30.36 Favored 'General case' 0 C--N 1.322 -0.595 0 O-C-N 124.558 1.161 . . . . 0.0 109.42 179.674 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 36' ' ' ARG . . . . . 0.448 HH11 ' HB3' ' A' ' 4' ' ' ASN . 0.1 OUTLIER -134.92 170.92 15.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 0.0 110.332 174.766 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 176.39 -168.13 40.06 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.49 1.119 . . . . 0.0 111.078 178.836 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 38' ' ' CYS . . . . . 0.672 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 79.1 m -102.87 153.25 20.38 Favored 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 108.337 -0.986 . . . . 0.0 108.337 -177.786 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.491 HD13 ' HD3' ' A' ' 43' ' ' PRO . 12.5 tt -158.4 162.56 1.4 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.419 0 O-C-N 124.559 1.162 . . . . 0.0 109.245 168.542 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.3 p-10 -89.81 -48.47 7.23 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.52 1.138 . . . . 0.0 109.337 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.9 t -114.75 129.51 70.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.539 0 O-C-N 124.566 1.166 . . . . 0.0 109.389 -178.715 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 47.0 t -69.62 122.62 86.36 Favored Pre-proline 0 C--N 1.324 -0.543 0 O-C-N 124.598 1.186 . . . . 0.0 108.316 -173.476 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 43' ' ' PRO . . . . . 0.491 ' HD3' HD13 ' A' ' 39' ' ' ILE . 59.5 Cg_endo -73.99 139.87 27.72 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.534 1.807 . . . . 0.0 110.999 -178.246 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.79 159.31 33.81 Favored 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.517 1.136 . . . . 0.0 109.283 -179.818 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 93.6 m-20 -73.49 143.25 46.67 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.598 1.186 . . . . 0.0 109.319 -174.846 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 91.2 p -109.25 176.61 5.02 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.484 1.115 . . . . 0.0 109.931 178.483 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.09 -26.09 56.12 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.473 1.108 . . . . 0.0 109.316 -176.127 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.2 mt -96.65 -48.73 5.39 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.452 1.095 . . . . 0.0 109.288 -172.509 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 29.9 m -124.81 147.21 29.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.452 1.095 . . . . 0.0 109.333 -174.892 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 50' ' ' LYS . . . . . 0.402 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.6 tttt -105.57 145.04 31.49 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.485 1.116 . . . . 0.0 109.373 179.359 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 97.6 m-85 -116.33 126.46 53.54 Favored 'General case' 0 C--N 1.323 -0.556 0 O-C-N 124.618 1.199 . . . . 0.0 111.0 -177.732 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 52' ' ' VAL . . . . . 0.402 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 56.7 t -125.45 128.5 72.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.603 1.19 . . . . 0.0 109.259 172.437 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 53' ' ' CYS . . . . . 0.47 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 6.3 m -118.33 160.82 20.99 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.427 1.079 . . . . 0.0 108.202 -178.374 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.1 p -159.12 148.86 18.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.429 1.081 . . . . 0.0 108.33 174.486 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.1 p-10 -104.72 32.78 3.91 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.436 1.085 . . . . 0.0 109.412 -160.371 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 68.6 p -134.99 170.78 15.37 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.528 1.142 . . . . 0.0 110.377 177.696 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 51.7 m-20 -77.15 135.67 38.56 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.483 1.115 . . . . 0.0 109.29 -170.746 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 48.0 mtm180 53.31 29.98 9.44 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.45 1.094 . . . . 0.0 110.297 171.866 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 27.7 p -82.37 -22.25 35.54 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.436 1.085 . . . . 0.0 108.253 -175.089 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 60' ' ' ASN . . . . . 0.615 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 54.7 p30 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.41 1.069 . . . . 0.0 109.337 174.398 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 27.5 mmtp . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.367 -0.605 . . . . 0.0 109.367 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.686 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 61.8 m -118.37 151.07 38.45 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.597 1.186 . . . . 0.0 108.245 175.96 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 4' ' ' ASN . . . . . 0.504 ' HB2' ' OXT' ' A' ' 60' ' ' ASN . 93.2 m-20 -79.86 149.14 31.06 Favored 'General case' 0 C--N 1.327 -0.407 0 O-C-N 124.419 1.074 . . . . 0.0 109.288 -175.559 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 65.1 mmtt -137.03 -84.89 0.33 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.55 1.156 . . . . 0.0 109.293 179.666 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.648 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 53.0 tp -86.65 137.94 32.07 Favored 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.495 1.122 . . . . 0.0 109.288 179.819 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.488 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 34.8 m -66.24 153.11 93.08 Favored Pre-proline 0 C--N 1.326 -0.434 0 O-C-N 124.478 1.111 . . . . 0.0 109.356 177.168 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 8' ' ' PRO . . . . . 0.488 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 97.8 Cg_endo -84.19 -42.45 0.53 Allowed 'Cis proline' 0 C--N 1.361 1.199 0 C-N-CA 121.038 -2.484 . . . . 0.0 110.936 1.35 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 9' ' ' ILE . . . . . 0.415 ' O ' ' C ' ' A' ' 10' ' ' ALA . 51.0 mm -116.23 -16.59 8.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.576 1.172 . . . . 0.0 109.349 -166.009 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.648 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -42.45 134.47 3.01 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.576 1.173 . . . . 0.0 109.314 -172.059 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 47.4 p90 -137.8 160.22 39.86 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.413 1.071 . . . . 0.0 111.057 -172.058 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 95.1 mttt -123.53 154.99 38.42 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.483 1.114 . . . . 0.0 109.313 176.491 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 92.8 m -87.02 126.02 34.48 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.434 1.084 . . . . 0.0 110.392 -171.954 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.663 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 97.5 m -69.5 143.29 92.89 Favored Pre-proline 0 C--N 1.326 -0.441 0 O-C-N 124.528 1.143 . . . . 0.0 108.363 -178.839 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 94.6 Cg_endo -76.38 155.17 36.57 Favored 'Trans proline' 0 C--N 1.361 1.225 0 O-C-N 124.548 1.815 . . . . 0.0 111.011 178.913 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -56.17 136.59 52.69 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.51 1.131 . . . . 0.0 110.297 175.921 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 101.29 -26.83 23.18 Favored Glycine 0 CA--C 1.531 1.064 0 O-C-N 124.293 0.996 . . . . 0.0 111.002 -176.853 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 86.0 mttt -99.67 154.99 17.85 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.632 0.842 . . . . 0.0 109.299 173.529 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 42.8 t30 -149.22 -35.58 0.18 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.374 1.046 . . . . 0.0 109.327 -168.401 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 44.8 mt -92.81 154.18 18.42 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 109.246 -173.618 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.413 ' HB3' ' ND2' ' A' ' 60' ' ' ASN . 99.6 m -114.85 131.1 56.95 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.391 1.057 . . . . 0.0 108.273 172.617 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.486 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 32.5 p90 -120.75 159.35 25.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.472 1.108 . . . . 0.0 110.965 -177.12 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.402 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 15.1 ptpt -131.9 149.44 52.44 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.436 1.085 . . . . 0.0 109.286 170.288 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 77.6 mtm -113.74 135.14 54.27 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.536 1.148 . . . . 0.0 110.96 -178.197 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.402 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 84.5 m-85 -110.76 169.24 8.89 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.595 1.184 . . . . 0.0 111.113 172.577 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.419 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.0 mtt -116.5 142.16 47.23 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.613 1.195 . . . . 0.0 110.909 165.075 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.8 mmm -47.19 -30.11 2.74 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.537 1.148 . . . . 0.0 110.929 -173.139 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.4 t -61.86 -75.91 0.06 Allowed 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.44 1.087 . . . . 0.0 110.033 171.105 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 61.9 t0 -89.24 84.23 6.5 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 109.326 -174.849 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.499 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.12 -20.05 52.89 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.535 1.147 . . . . 0.0 109.298 175.014 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.3 m -71.69 -44.7 63.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.623 1.202 . . . . 0.0 110.477 -172.84 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 39.1 mm -125.46 126.45 25.04 Favored Pre-proline 0 C--N 1.326 -0.436 0 O-C-N 124.479 1.112 . . . . 0.0 109.409 -174.806 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 33' ' ' PRO . . . . . 0.402 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 71.9 Cg_endo -71.35 160.06 49.84 Favored 'Trans proline' 0 C--N 1.36 1.132 0 O-C-N 124.481 1.78 . . . . 0.0 111.026 178.526 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 20.1 m -110.53 -32.62 2.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.443 1.089 . . . . 0.0 109.321 -166.615 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 31.3 mtpt -149.85 149.83 31.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.448 1.093 . . . . 0.0 109.239 179.515 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 36' ' ' ARG . . . . . 0.453 ' HD3' ' N ' ' A' ' 36' ' ' ARG . 0.4 OUTLIER -135.23 169.96 16.65 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.48 1.113 . . . . 0.0 110.293 174.408 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 177.97 -169.01 40.71 Favored Glycine 0 CA--C 1.529 0.917 0 O-C-N 124.516 1.135 . . . . 0.0 111.046 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 38' ' ' CYS . . . . . 0.686 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 75.2 m -103.06 153.16 20.55 Favored 'General case' 0 C--N 1.324 -0.517 0 N-CA-C 108.278 -1.008 . . . . 0.0 108.278 -178.283 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.494 HD13 ' HD3' ' A' ' 43' ' ' PRO . 12.5 tt -158.54 162.56 1.38 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.432 1.082 . . . . 0.0 109.319 168.818 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.5 p-10 -89.94 -48.61 7.11 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.491 1.119 . . . . 0.0 109.313 179.901 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.2 t -114.74 129.58 70.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.458 1.099 . . . . 0.0 109.369 -178.762 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 47.5 t -69.68 123.02 87.7 Favored Pre-proline 0 C--N 1.324 -0.529 0 O-C-N 124.557 1.161 . . . . 0.0 108.29 -173.369 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 43' ' ' PRO . . . . . 0.494 ' HD3' HD13 ' A' ' 39' ' ' ILE . 59.3 Cg_endo -73.84 139.71 27.94 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.434 1.755 . . . . 0.0 111.049 -178.207 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.78 159.12 34.17 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.492 1.12 . . . . 0.0 109.313 -179.85 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 93.5 m-20 -73.61 143.14 46.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.125 . . . . 0.0 109.302 -174.573 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 91.1 p -109.13 176.51 5.07 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.498 1.124 . . . . 0.0 110.027 178.423 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.29 -25.67 55.09 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.616 1.197 . . . . 0.0 109.365 -176.099 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.3 mt -96.81 -48.66 5.37 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.489 1.118 . . . . 0.0 109.316 -172.608 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 29.7 m -124.78 147.16 29.43 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.52 1.138 . . . . 0.0 109.305 -175.067 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 50' ' ' LYS . . . . . 0.402 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.6 tttt -105.36 145.02 31.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.459 1.099 . . . . 0.0 109.275 179.26 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 97.7 m-85 -116.34 126.32 53.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.614 1.196 . . . . 0.0 110.979 -177.828 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 59.4 t -125.72 128.95 72.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.614 1.196 . . . . 0.0 109.314 172.602 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 53' ' ' CYS . . . . . 0.486 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 6.7 m -118.82 161.82 19.5 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 0.0 108.264 -178.213 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.4 p -159.17 148.71 18.73 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.613 1.195 . . . . 0.0 108.315 174.594 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.0 p-10 -104.24 32.37 4.05 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.488 1.118 . . . . 0.0 109.336 -161.05 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 68.8 p -134.88 171.41 14.43 Favored 'General case' 0 C--N 1.322 -0.593 0 O-C-N 124.375 1.047 . . . . 0.0 110.427 177.654 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 54.1 m-20 -78.15 137.34 38.13 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.583 1.177 . . . . 0.0 109.281 -170.151 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 16.8 mtt180 52.05 29.31 6.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.566 1.166 . . . . 0.0 110.376 172.552 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 28.9 p -82.62 -26.44 32.23 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.466 1.104 . . . . 0.0 108.305 -173.542 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 60' ' ' ASN . . . . . 0.802 ' OXT' ' OD1' ' A' ' 60' ' ' ASN . 51.2 p30 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.544 1.152 . . . . 0.0 109.228 177.689 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 46.8 mmtm . . . . . 0 N--CA 1.452 -0.359 0 N-CA-C 109.4 -0.593 . . . . 0.0 109.4 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.675 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 84.3 m -125.57 160.76 28.76 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.551 1.157 . . . . 0.0 108.202 171.381 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 4' ' ' ASN . . . . . 0.617 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 99.6 m-20 -82.03 157.81 24.04 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.447 1.092 . . . . 0.0 109.257 179.894 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 39.3 ttpt -138.91 -84.92 0.26 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.478 1.111 . . . . 0.0 109.308 -179.781 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.676 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 50.6 tp -96.91 137.79 35.44 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.437 1.085 . . . . 0.0 109.254 -176.577 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.495 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.0 m -63.4 152.63 84.78 Favored Pre-proline 0 C--N 1.322 -0.602 0 O-C-N 124.581 1.175 . . . . 0.0 109.308 175.81 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 8' ' ' PRO . . . . . 0.495 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 94.1 Cg_endo -84.13 -42.16 0.56 Allowed 'Cis proline' 0 C--N 1.359 1.122 0 C-N-CA 120.945 -2.523 . . . . 0.0 111.0 1.861 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 50.8 mm -116.64 -17.54 7.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.268 -165.28 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.676 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -44.4 133.56 5.54 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.51 1.131 . . . . 0.0 109.353 -173.621 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 52.6 p90 -133.61 165.46 24.86 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 110.9 -173.521 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 11.1 ptmt -124.32 150.03 45.91 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.659 1.224 . . . . 0.0 109.282 -178.313 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 93.4 m -84.36 124.65 31.52 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.489 1.118 . . . . 0.0 110.49 177.521 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.566 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 91.3 m -69.4 145.95 96.04 Favored Pre-proline 0 C--N 1.323 -0.558 0 O-C-N 124.605 1.191 . . . . 0.0 108.283 -174.664 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 15' ' ' PRO . . . . . 0.417 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 87.9 Cg_endo -74.0 155.01 47.98 Favored 'Trans proline' 0 C--N 1.361 1.21 0 O-C-N 124.497 1.788 . . . . 0.0 110.986 175.806 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.65 134.26 56.03 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.322 1.014 . . . . 0.0 110.283 177.714 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 98.06 -20.91 48.67 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.463 1.102 . . . . 0.0 110.968 177.906 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.674 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -93.64 150.64 20.25 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.47 0.747 . . . . 0.0 109.337 178.097 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 19.0 t-20 -136.84 -47.62 0.6 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.582 1.176 . . . . 0.0 109.31 -170.845 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 44.0 mt -85.87 153.81 21.97 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.572 1.17 . . . . 0.0 109.371 -166.199 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.523 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 87.8 m -112.3 127.82 56.1 Favored 'General case' 0 C--N 1.323 -0.574 0 O-C-N 124.437 1.086 . . . . 0.0 108.318 176.194 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.47 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 31.7 p90 -120.94 159.15 26.16 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.479 1.112 . . . . 0.0 111.04 -176.189 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 13.9 ptpt -132.93 149.99 52.2 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.433 1.083 . . . . 0.0 109.245 170.216 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 85.3 mtp -111.83 138.41 48.47 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.548 1.155 . . . . 0.0 111.056 -177.59 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 94.0 m-85 -114.33 166.24 11.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.535 1.147 . . . . 0.0 110.956 174.497 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.404 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.1 mtt -117.15 140.85 49.01 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.387 1.054 . . . . 0.0 111.036 164.377 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 93.2 mmm -47.1 -32.4 4.14 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.567 1.167 . . . . 0.0 110.977 -172.991 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.4 t -64.87 -63.6 1.07 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.489 1.118 . . . . 0.0 110.001 174.01 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 62.9 t0 -97.23 82.84 3.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.431 1.082 . . . . 0.0 109.268 -174.966 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.458 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.84 -19.88 50.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.29 175.32 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.8 m -72.3 -45.05 61.71 Favored 'General case' 0 C--N 1.327 -0.398 0 O-C-N 124.539 1.15 . . . . 0.0 110.433 -172.003 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 39.5 mm -125.05 125.16 25.35 Favored Pre-proline 0 C--N 1.326 -0.455 0 O-C-N 124.494 1.122 . . . . 0.0 109.299 -174.273 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 74.3 Cg_endo -72.55 158.52 50.8 Favored 'Trans proline' 0 C--N 1.358 1.072 0 O-C-N 124.478 1.778 . . . . 0.0 110.883 178.546 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 33.9 m -116.07 -22.75 4.38 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.391 0 O-C-N 124.358 1.037 . . . . 0.0 109.314 -165.528 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 42.7 mtpt -143.35 141.13 30.83 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 109.263 -179.656 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.1 mpp_? -140.02 150.06 43.95 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.464 1.102 . . . . 0.0 110.333 174.032 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -178.54 -166.9 35.48 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.565 1.166 . . . . 0.0 110.926 -176.666 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 38' ' ' CYS . . . . . 0.675 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 66.5 m -107.63 153.04 23.49 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 108.366 -0.976 . . . . 0.0 108.366 -175.031 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.468 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.9 tt -160.14 162.24 1.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.567 1.167 . . . . 0.0 109.244 168.461 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.4 p-10 -89.01 -47.6 8.01 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.513 1.133 . . . . 0.0 109.252 179.636 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.9 t -113.95 127.76 71.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.52 1.138 . . . . 0.0 109.282 -178.461 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.0 t -69.75 123.21 88.14 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 108.405 -173.171 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 43' ' ' PRO . . . . . 0.468 ' HD3' HD13 ' A' ' 39' ' ' ILE . 52.2 Cg_endo -70.01 138.57 37.34 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.468 1.772 . . . . 0.0 111.049 -179.327 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.02 157.74 36.95 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.485 1.116 . . . . 0.0 109.252 -178.684 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 94.2 m-20 -74.4 143.59 44.71 Favored 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.474 1.109 . . . . 0.0 109.267 -174.41 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 88.4 p -110.78 176.83 4.88 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.509 1.131 . . . . 0.0 110.064 177.687 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.1 -27.22 57.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.443 1.09 . . . . 0.0 109.308 -176.629 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.3 mt -95.5 -48.62 5.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.61 1.194 . . . . 0.0 109.214 -172.261 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 28.7 m -124.16 146.54 29.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.441 1.088 . . . . 0.0 109.299 -175.657 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.7 tttt -106.07 145.58 31.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.453 1.096 . . . . 0.0 109.337 179.156 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 97.9 m-85 -117.04 124.4 49.2 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.499 1.124 . . . . 0.0 110.993 -178.801 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 52' ' ' VAL . . . . . 0.404 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 60.0 t -123.68 127.47 73.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.492 1.12 . . . . 0.0 109.25 174.815 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 53' ' ' CYS . . . . . 0.47 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 9.6 m -119.53 161.97 19.7 Favored 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.537 1.148 . . . . 0.0 108.275 -178.586 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.4 p -159.84 150.0 18.62 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.541 1.151 . . . . 0.0 108.323 175.472 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.0 p-10 -104.92 34.12 3.32 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.458 1.099 . . . . 0.0 109.35 -156.035 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 56' ' ' THR . . . . . 0.421 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 72.9 p -135.4 172.32 13.17 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.401 1.063 . . . . 0.0 110.408 173.742 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 39.5 m-20 -73.97 136.09 43.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.503 1.127 . . . . 0.0 109.271 -172.71 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 55.3 mtm180 50.1 31.79 5.27 Favored 'General case' 0 C--N 1.322 -0.591 0 O-C-N 124.582 1.176 . . . . 0.0 110.251 171.796 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 59' ' ' CYS . . . . . 0.523 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 25.2 p -79.99 -21.07 44.06 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.469 1.106 . . . . 0.0 108.295 -175.513 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 60' ' ' ASN . . . . . 0.617 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 47.3 p30 . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.478 1.111 . . . . 0.0 109.351 173.908 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 46.2 mmtm . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.682 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 58.0 m -121.03 148.53 44.01 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.503 1.127 . . . . 0.0 108.277 172.311 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 4' ' ' ASN . . . . . 0.531 ' HB2' ' OXT' ' A' ' 60' ' ' ASN . 72.3 m-20 -87.13 141.25 28.8 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.666 1.229 . . . . 0.0 109.374 178.868 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 82.6 mttt -136.05 -84.1 0.38 Allowed 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.58 1.175 . . . . 0.0 109.303 175.382 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.545 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 58.7 tp -61.7 127.05 29.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.533 1.146 . . . . 0.0 109.297 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.565 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.0 m -68.52 155.23 93.21 Favored Pre-proline 0 C--N 1.324 -0.514 0 O-C-N 124.573 1.171 . . . . 0.0 109.369 -179.067 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 8' ' ' PRO . . . . . 0.565 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 95.5 Cg_endo -84.17 -41.25 0.65 Allowed 'Cis proline' 0 C--N 1.359 1.088 0 C-N-CA 121.028 -2.488 . . . . 0.0 110.95 0.913 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 9' ' ' ILE . . . . . 0.434 ' O ' ' C ' ' A' ' 10' ' ' ALA . 49.0 mm -114.97 -22.25 4.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.552 1.158 . . . . 0.0 109.356 -167.981 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.545 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -40.41 134.91 1.61 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.626 1.204 . . . . 0.0 109.424 -170.897 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 51.5 p90 -132.94 158.49 42.49 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.428 1.08 . . . . 0.0 110.969 -172.655 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 87.9 mttt -121.76 153.55 38.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.624 1.203 . . . . 0.0 109.34 179.726 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 85.0 m -87.21 126.8 35.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 110.353 -171.082 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.638 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 96.3 m -69.46 142.0 91.48 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.543 1.152 . . . . 0.0 108.328 179.299 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 93.3 Cg_endo -75.95 154.72 38.33 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.607 1.846 . . . . 0.0 110.88 -179.92 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -57.4 135.18 56.53 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 110.288 175.669 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 99.61 -21.1 46.77 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.526 1.142 . . . . 0.0 110.967 -177.547 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 83.5 mttt -103.78 152.32 22.02 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.566 0.803 . . . . 0.0 109.272 171.276 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.7 t-20 -135.16 -49.62 0.74 Allowed 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.451 1.095 . . . . 0.0 109.394 -170.381 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 37.2 mt -88.22 157.83 18.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 109.277 -166.932 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.411 ' O ' ' HA ' ' A' ' 53' ' ' CYS . 88.4 m -109.67 136.78 48.47 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.489 1.118 . . . . 0.0 108.347 171.699 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.487 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 30.9 p90 -122.46 155.81 35.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.45 1.094 . . . . 0.0 111.034 177.638 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.411 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 17.3 ptpt -131.88 147.39 52.47 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.443 1.089 . . . . 0.0 109.445 172.601 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 89.8 mtp -112.88 135.74 53.3 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.522 1.139 . . . . 0.0 111.032 -173.002 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.429 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 90.0 m-85 -115.01 168.13 10.19 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.526 1.142 . . . . 0.0 111.025 175.418 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 94.7 mtp -120.87 145.21 47.87 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 0.0 111.031 172.715 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 94.9 mmm -52.72 -22.36 5.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.433 1.083 . . . . 0.0 110.982 176.906 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 46.8 t -69.37 -69.3 0.35 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 0.0 109.986 168.765 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 67.0 t0 -104.45 91.87 4.08 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 0.0 109.317 -174.737 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.412 HD13 ' HA ' ' A' ' 30' ' ' LEU . 2.3 mm? -79.84 -28.43 40.1 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.643 1.214 . . . . 0.0 109.334 176.077 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 97.4 m -67.54 -42.9 81.96 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.539 1.149 . . . . 0.0 110.362 -169.72 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.5 mm -124.84 126.67 25.28 Favored Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.43 1.081 . . . . 0.0 109.383 -174.059 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 33' ' ' PRO . . . . . 0.411 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 65.9 Cg_endo -70.85 156.44 60.5 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.475 1.776 . . . . 0.0 111.109 178.535 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 26.3 m -113.02 -29.64 2.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.605 1.191 . . . . 0.0 109.325 -164.762 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 30.8 mtpt -146.95 149.38 33.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.395 1.059 . . . . 0.0 109.347 177.487 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 36' ' ' ARG . . . . . 0.401 ' HB3' ' ND2' ' A' ' 60' ' ' ASN . 0.0 OUTLIER -135.74 166.94 22.09 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 110.284 174.438 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -179.79 -168.86 39.24 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.471 1.107 . . . . 0.0 111.085 -179.108 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 38' ' ' CYS . . . . . 0.682 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 73.4 m -109.8 153.65 24.08 Favored 'General case' 0 C--N 1.323 -0.549 0 N-CA-C 108.234 -1.025 . . . . 0.0 108.234 -177.12 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.481 HD13 ' HD3' ' A' ' 43' ' ' PRO . 12.8 tt -159.6 162.6 1.27 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.478 1.111 . . . . 0.0 109.34 170.939 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 26.4 p-10 -88.98 -47.64 7.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.157 . . . . 0.0 109.329 179.017 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.8 t -114.5 129.43 70.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.43 1.081 . . . . 0.0 109.323 -179.828 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 44.8 t -69.38 124.25 90.08 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.563 1.164 . . . . 0.0 108.319 -173.466 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 43' ' ' PRO . . . . . 0.481 ' HD3' HD13 ' A' ' 39' ' ' ILE . 57.3 Cg_endo -72.68 139.92 31.67 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.483 1.781 . . . . 0.0 111.015 -177.736 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.93 158.15 36.11 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.662 1.226 . . . . 0.0 109.274 -179.85 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 93.0 m-20 -74.32 143.34 44.99 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.54 1.15 . . . . 0.0 109.353 -174.171 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 94.7 p -108.53 175.46 5.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.439 1.087 . . . . 0.0 110.029 176.802 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.0 mt -75.34 -27.63 59.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 109.266 -178.011 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.8 mt -91.64 -50.73 5.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 -173.17 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.2 m -124.65 146.43 30.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.538 0 O-C-N 124.578 1.173 . . . . 0.0 109.384 -175.376 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 50' ' ' LYS . . . . . 0.429 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.6 tttt -104.49 144.95 30.98 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.494 1.121 . . . . 0.0 109.294 178.813 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 97.8 m-85 -116.09 126.05 53.22 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.602 1.189 . . . . 0.0 110.996 -178.562 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 60.8 t -125.95 127.61 71.26 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.556 0 O-C-N 124.444 1.09 . . . . 0.0 109.367 173.078 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 53' ' ' CYS . . . . . 0.487 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 10.6 m -116.71 162.36 17.79 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.453 1.095 . . . . 0.0 108.229 -178.182 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.1 p -156.62 147.25 21.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.454 1.096 . . . . 0.0 108.411 175.769 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.6 p-10 -104.98 30.89 5.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.451 1.094 . . . . 0.0 109.281 -162.026 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 76.9 p -133.14 169.91 16.18 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.64 1.213 . . . . 0.0 110.323 177.145 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 48.2 m-20 -78.34 135.71 37.55 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.511 1.132 . . . . 0.0 109.198 -170.88 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 74.2 mtm180 54.05 32.88 16.44 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.372 1.045 . . . . 0.0 110.373 171.538 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 29.3 p -84.61 -26.7 27.71 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.408 1.068 . . . . 0.0 108.374 -178.202 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 60' ' ' ASN . . . . . 0.641 ' OXT' ' OD1' ' A' ' 60' ' ' ASN . 49.9 p-10 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.252 171.457 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 44.6 mmtm . . . . . 0 N--CA 1.454 -0.252 0 N-CA-C 109.218 -0.66 . . . . 0.0 109.218 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.675 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 62.4 m -119.03 148.12 43.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.543 1.152 . . . . 0.0 108.305 178.516 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 4' ' ' ASN . . . . . 0.605 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 97.4 m-20 -78.73 150.68 32.42 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.459 1.099 . . . . 0.0 109.377 -175.998 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 63.4 mmtt -135.77 -84.87 0.38 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.507 1.13 . . . . 0.0 109.319 -179.898 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.607 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 55.2 tp -87.01 133.4 33.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 109.23 179.398 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.51 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.7 m -62.89 153.07 81.39 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 109.384 177.596 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 8' ' ' PRO . . . . . 0.51 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 86.6 Cg_endo -84.66 -42.1 0.53 Allowed 'Cis proline' 0 C--N 1.361 1.198 0 C-N-CA 120.882 -2.549 . . . . 0.0 111.026 2.504 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 9' ' ' ILE . . . . . 0.427 ' O ' ' C ' ' A' ' 10' ' ' ALA . 50.7 mm -115.25 -22.48 4.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.507 1.13 . . . . 0.0 109.317 -165.851 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.607 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -41.25 133.97 2.26 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.526 1.141 . . . . 0.0 109.303 -170.726 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 50.7 p90 -137.96 162.53 33.83 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.659 1.224 . . . . 0.0 110.948 -171.677 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 95.5 mttt -124.39 155.96 37.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.614 1.196 . . . . 0.0 109.264 176.537 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 85.6 m -85.65 128.21 34.71 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.588 1.18 . . . . 0.0 110.429 -174.798 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.675 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 94.1 m -69.91 143.97 92.59 Favored Pre-proline 0 C--N 1.326 -0.42 0 O-C-N 124.449 1.093 . . . . 0.0 108.291 -179.414 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 96.1 Cg_endo -75.91 155.2 38.73 Favored 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.41 1.742 . . . . 0.0 111.039 178.844 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 89.0 tt0 -56.46 136.15 54.07 Favored 'General case' 0 C--N 1.323 -0.557 0 O-C-N 124.46 1.1 . . . . 0.0 110.395 174.369 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 100.03 -23.76 34.75 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.479 1.112 . . . . 0.0 110.934 -178.481 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 82.7 mttt -101.65 153.42 19.78 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.49 0.759 . . . . 0.0 109.317 172.488 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.8 t-20 -135.88 -49.77 0.7 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.599 1.187 . . . . 0.0 109.301 -174.001 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 40.3 mt -87.31 156.37 19.66 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.585 1.178 . . . . 0.0 109.363 -163.801 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 96.5 m -111.51 132.0 54.83 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.579 1.174 . . . . 0.0 108.303 175.024 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.449 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 31.4 p90 -122.85 159.08 28.91 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.561 1.163 . . . . 0.0 110.958 -176.933 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.7 ptpt -133.23 145.55 50.64 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.461 1.101 . . . . 0.0 109.249 169.8 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 75.2 mtm -109.6 137.67 47.09 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.519 1.137 . . . . 0.0 111.029 179.898 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 75.8 m-85 -111.96 169.59 8.74 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.471 1.107 . . . . 0.0 111.016 170.964 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.404 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.2 mtt -114.34 143.04 45.54 Favored 'General case' 0 C--N 1.323 -0.565 0 O-C-N 124.577 1.173 . . . . 0.0 111.072 164.032 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 89.5 mmm -48.67 -31.34 6.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 0.0 111.118 -172.91 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.2 t -64.37 -66.63 0.52 Allowed 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.402 1.064 . . . . 0.0 110.056 173.276 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 62.5 t0 -94.23 82.68 4.14 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.588 1.18 . . . . 0.0 109.307 -175.752 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.433 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.23 -20.27 52.1 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.337 1.023 . . . . 0.0 109.409 174.73 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 92.5 m -71.29 -44.44 65.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 110.44 -172.236 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 35.9 mm -125.67 125.22 24.97 Favored Pre-proline 0 C--N 1.326 -0.433 0 O-C-N 124.54 1.15 . . . . 0.0 109.317 -174.468 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 67.1 Cg_endo -71.25 159.4 52.03 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.517 1.799 . . . . 0.0 110.96 178.207 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 23.1 m -113.06 -28.52 2.47 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.521 1.138 . . . . 0.0 109.306 -164.818 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 35.3 mtpt -147.43 146.45 29.58 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.586 1.179 . . . . 0.0 109.273 -179.87 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -139.78 149.64 43.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.424 1.077 . . . . 0.0 110.288 176.062 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -171.67 -171.95 37.23 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.5 1.125 . . . . 0.0 110.994 -172.156 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 38' ' ' CYS . . . . . 0.675 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 71.7 m -104.73 152.6 22.33 Favored 'General case' 0 C--N 1.326 -0.452 0 N-CA-C 108.239 -1.023 . . . . 0.0 108.239 -177.619 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.474 HD13 ' HD3' ' A' ' 43' ' ' PRO . 11.9 tt -158.12 162.26 1.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.141 . . . . 0.0 109.235 169.578 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 22.6 p-10 -89.27 -49.15 6.89 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.431 1.082 . . . . 0.0 109.274 -179.566 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.6 t -114.3 129.24 70.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.509 1.131 . . . . 0.0 109.404 -177.995 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 47.0 t -69.83 121.0 81.27 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.559 1.162 . . . . 0.0 108.194 -173.618 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 43' ' ' PRO . . . . . 0.474 ' HD3' HD13 ' A' ' 39' ' ' ILE . 56.2 Cg_endo -72.05 139.7 33.26 Favored 'Trans proline' 0 C--N 1.361 1.22 0 O-C-N 124.485 1.781 . . . . 0.0 111.083 -179.048 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.72 159.94 33.57 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 0.0 109.363 179.277 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.7 m-20 -72.43 143.27 48.56 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 0.0 109.269 -174.344 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 90.7 p -108.58 176.08 5.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 110.009 176.844 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.46 -24.89 53.88 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 0.0 109.275 -176.418 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.6 mt -97.73 -48.58 5.16 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.539 1.149 . . . . 0.0 109.289 -172.091 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.4 m -125.11 146.31 30.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.556 1.16 . . . . 0.0 109.26 -175.021 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.9 tttt -103.45 145.14 30.44 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.149 . . . . 0.0 109.332 179.82 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 97.1 m-85 -116.62 125.75 52.25 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.442 1.089 . . . . 0.0 110.955 -177.715 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 52' ' ' VAL . . . . . 0.414 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 61.3 t -124.69 130.61 73.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.409 1.068 . . . . 0.0 109.292 172.176 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 53' ' ' CYS . . . . . 0.449 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 4.5 m -121.01 163.2 18.66 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.5 1.125 . . . . 0.0 108.282 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.0 p -161.53 150.03 15.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.574 1.171 . . . . 0.0 108.275 173.875 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 47.7 p-10 -105.28 33.52 3.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 109.282 -161.33 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 56' ' ' THR . . . . . 0.419 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 67.0 p -134.38 171.16 14.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.369 1.043 . . . . 0.0 110.406 177.009 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 57.2 m-20 -78.98 135.65 36.98 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.459 1.1 . . . . 0.0 109.181 -171.221 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 73.4 mtm180 53.21 32.35 13.21 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.504 1.128 . . . . 0.0 110.353 173.029 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 59' ' ' CYS . . . . . 0.419 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 26.4 p -85.72 -22.16 27.93 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.514 1.134 . . . . 0.0 108.209 -174.499 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 60' ' ' ASN . . . . . 0.605 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 51.7 p30 . . . . . 0 C--N 1.324 -0.527 0 O-C-N 124.527 1.142 . . . . 0.0 109.347 174.342 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 93.0 mttt . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 109.252 -0.647 . . . . 0.0 109.252 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.648 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 67.6 m -122.27 154.87 36.98 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.466 1.104 . . . . 0.0 108.301 -178.684 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 4' ' ' ASN . . . . . 0.539 ' HB2' ' OXT' ' A' ' 60' ' ' ASN . 77.7 m-20 -89.32 144.27 26.21 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.496 1.122 . . . . 0.0 109.286 -177.388 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 84.6 mttt -137.05 -84.85 0.33 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.442 1.089 . . . . 0.0 109.257 173.612 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.559 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 57.1 tp -62.33 133.84 55.65 Favored 'General case' 0 C--N 1.323 -0.568 0 O-C-N 124.677 1.236 . . . . 0.0 109.358 -179.445 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.536 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 34.7 m -72.06 152.93 92.78 Favored Pre-proline 0 C--N 1.324 -0.522 0 O-C-N 124.667 1.23 . . . . 0.0 109.262 -179.668 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 8' ' ' PRO . . . . . 0.536 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 74.6 Cg_endo -87.79 -41.66 0.44 Allowed 'Cis proline' 0 C--N 1.359 1.103 0 C-N-CA 120.932 -2.528 . . . . 0.0 110.992 3.655 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 9' ' ' ILE . . . . . 0.408 ' O ' ' C ' ' A' ' 10' ' ' ALA . 50.8 mm -115.29 -15.91 9.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.415 1.072 . . . . 0.0 109.264 -169.696 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.559 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -42.5 134.29 3.1 Favored 'General case' 0 C--N 1.323 -0.557 0 O-C-N 124.558 1.161 . . . . 0.0 109.216 -171.99 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 34.7 p90 -136.75 155.47 49.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.542 1.151 . . . . 0.0 111.075 -172.559 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 92.2 mttt -123.03 153.6 39.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.416 1.073 . . . . 0.0 109.339 -178.987 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 91.4 m -86.01 130.06 34.65 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.505 1.128 . . . . 0.0 110.511 -172.55 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.648 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 93.6 m -69.16 146.13 96.73 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.47 1.106 . . . . 0.0 108.332 -177.638 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 84.9 Cg_endo -74.41 154.71 45.73 Favored 'Trans proline' 0 C--N 1.361 1.22 0 O-C-N 124.443 1.759 . . . . 0.0 111.024 178.156 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -55.92 135.25 52.36 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.492 1.12 . . . . 0.0 110.32 -178.842 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 99.12 -20.79 48.75 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.596 1.185 . . . . 0.0 111.133 -179.914 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 72.3 mmtt -99.2 149.95 22.56 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.385 0.697 . . . . 0.0 109.361 176.505 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.6 t-20 -135.0 -50.01 0.75 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.493 1.121 . . . . 0.0 109.256 -168.633 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 53.6 mt -87.07 156.06 19.89 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.464 1.103 . . . . 0.0 109.217 -166.499 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 99.3 m -110.31 123.23 49.45 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.384 1.052 . . . . 0.0 108.252 174.984 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.484 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 27.9 p90 -115.49 155.87 26.72 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.508 1.13 . . . . 0.0 110.94 -177.025 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.422 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 17.0 ptpt -132.1 148.07 52.47 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.603 1.19 . . . . 0.0 109.174 175.873 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 76.5 mtm -116.09 134.08 55.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 111.004 -175.381 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.409 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 74.8 m-85 -110.8 167.55 10.15 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.444 1.09 . . . . 0.0 110.911 175.055 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.418 ' O ' HD13 ' A' ' 30' ' ' LEU . 65.9 mtt -117.68 142.91 46.69 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.564 1.165 . . . . 0.0 111.003 165.498 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 91.2 mmm -46.75 -30.35 2.37 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.382 1.051 . . . . 0.0 110.918 -174.24 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.5 t -59.75 -75.97 0.05 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.466 1.104 . . . . 0.0 109.997 171.921 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 63.0 t0 -92.88 86.02 5.34 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.445 1.091 . . . . 0.0 109.445 -175.149 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.492 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -77.88 -21.22 51.63 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.482 1.114 . . . . 0.0 109.269 176.142 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 91.0 m -72.99 -43.53 62.1 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.511 1.132 . . . . 0.0 110.44 -172.161 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 41.7 mm -124.32 124.94 25.75 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 109.314 -175.911 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 33' ' ' PRO . . . . . 0.422 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 60.6 Cg_endo -68.87 158.34 58.27 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.556 1.819 . . . . 0.0 110.958 177.092 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 22.5 m -110.52 -32.65 2.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.477 1.11 . . . . 0.0 109.331 -166.206 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 31.2 mtpt -149.87 149.9 31.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.416 1.072 . . . . 0.0 109.317 178.206 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 36' ' ' ARG . . . . . 0.408 ' HB3' ' ND2' ' A' ' 60' ' ' ASN . 1.5 mpp_? -135.32 171.57 14.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.418 1.074 . . . . 0.0 110.277 176.705 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -177.66 -167.55 36.0 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.591 1.182 . . . . 0.0 111.075 -179.847 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 38' ' ' CYS . . . . . 0.641 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 83.7 m -110.58 149.07 30.92 Favored 'General case' 0 C--N 1.324 -0.526 0 N-CA-C 108.25 -1.018 . . . . 0.0 108.25 -177.417 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.459 HD13 ' HD3' ' A' ' 43' ' ' PRO . 14.0 tt -159.93 161.7 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.327 -0.395 0 O-C-N 124.515 1.134 . . . . 0.0 109.334 171.967 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.5 p-10 -88.56 -46.83 8.77 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.431 1.082 . . . . 0.0 109.345 179.761 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 66.6 t -113.67 128.81 70.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.564 1.165 . . . . 0.0 109.255 -178.829 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 49.1 t -69.47 122.32 85.2 Favored Pre-proline 0 C--N 1.328 -0.366 0 O-C-N 124.405 1.065 . . . . 0.0 108.319 -174.393 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 43' ' ' PRO . . . . . 0.459 ' HD3' HD13 ' A' ' 39' ' ' ILE . 48.2 Cg_endo -69.6 139.81 41.71 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.536 1.809 . . . . 0.0 110.936 -179.277 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.9 158.81 34.87 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.465 1.103 . . . . 0.0 109.351 -179.437 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 95.1 m-20 -74.12 145.46 44.32 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.387 1.055 . . . . 0.0 109.302 -173.691 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 86.5 p -111.56 177.43 4.65 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 0.0 109.978 176.611 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.1 mt -74.71 -32.2 62.09 Favored 'General case' 0 C--N 1.327 -0.394 0 O-C-N 124.456 1.098 . . . . 0.0 109.296 -177.512 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 94.9 mt -91.86 -47.72 7.17 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.571 1.169 . . . . 0.0 109.323 -171.266 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.1 m -124.76 147.31 29.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.551 1.157 . . . . 0.0 109.319 -175.45 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 50' ' ' LYS . . . . . 0.409 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.8 tttt -107.11 145.39 32.53 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.576 1.172 . . . . 0.0 109.269 -179.946 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 97.7 m-85 -117.52 123.86 47.3 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.524 1.14 . . . . 0.0 110.976 -177.325 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 61.2 t -125.04 131.4 72.58 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.551 0 O-C-N 124.501 1.125 . . . . 0.0 109.379 173.751 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 53' ' ' CYS . . . . . 0.484 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 20.6 m -118.1 156.43 28.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.125 . . . . 0.0 108.233 -178.569 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 3.9 p -151.84 144.21 24.08 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.468 1.105 . . . . 0.0 108.319 175.617 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.2 p-10 -102.88 34.42 2.86 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.406 1.066 . . . . 0.0 109.183 -161.153 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 77.2 p -135.08 170.55 15.74 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 110.396 176.187 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 52.6 m-20 -80.7 139.61 36.05 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.444 1.09 . . . . 0.0 109.221 -172.598 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 75.4 mtm180 54.12 33.7 18.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 110.355 171.03 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 19.2 p -85.03 -33.06 22.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 108.267 -176.872 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 60' ' ' ASN . . . . . 0.539 ' OXT' ' HB2' ' A' ' 4' ' ' ASN . 48.5 p30 . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.525 1.14 . . . . 0.0 109.319 -178.218 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 91.1 mttt . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.65 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 82.7 m -123.63 153.12 41.19 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.452 1.095 . . . . 0.0 108.287 174.306 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 4' ' ' ASN . . . . . 0.549 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 99.2 m-20 -77.51 159.98 28.96 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.514 1.134 . . . . 0.0 109.226 -170.647 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 36.5 ttpt -137.64 -84.91 0.31 Allowed 'General case' 0 C--N 1.327 -0.413 0 O-C-N 124.514 1.133 . . . . 0.0 109.293 179.503 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.629 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 50.3 tp -106.83 138.42 43.02 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.519 1.137 . . . . 0.0 109.397 -178.351 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.481 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.0 m -61.46 151.3 77.81 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.411 1.069 . . . . 0.0 109.243 175.469 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 8' ' ' PRO . . . . . 0.481 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 86.2 Cg_endo -83.75 -41.07 0.7 Allowed 'Cis proline' 0 C--N 1.36 1.168 0 C-N-CA 121.061 -2.475 . . . . 0.0 110.993 3.197 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 9' ' ' ILE . . . . . 0.407 ' O ' ' C ' ' A' ' 10' ' ' ALA . 50.9 mm -115.92 -23.84 3.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.423 1.077 . . . . 0.0 109.29 -165.418 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.629 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -42.87 134.12 3.41 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.387 1.054 . . . . 0.0 109.335 -171.493 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 52.3 p90 -140.49 164.92 28.86 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 0.0 110.978 -171.426 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 97.8 mttt -109.93 147.91 32.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.35 1.031 . . . . 0.0 109.343 172.338 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 97.7 m -84.97 124.94 32.26 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.398 1.061 . . . . 0.0 110.423 174.84 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.586 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 93.7 m -69.26 142.18 92.24 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.577 1.173 . . . . 0.0 108.347 -170.14 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 15' ' ' PRO . . . . . 0.41 ' HG2' ' CD ' ' A' ' 18' ' ' LYS . 97.0 Cg_endo -71.87 154.28 58.48 Favored 'Trans proline' 0 C--N 1.359 1.118 0 O-C-N 124.515 1.797 . . . . 0.0 110.999 173.547 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.9 135.7 56.92 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.559 1.162 . . . . 0.0 110.314 178.94 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 99.74 -22.25 41.28 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.402 1.063 . . . . 0.0 111.021 177.706 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.735 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -90.0 154.23 19.98 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 0.76 . . . . 0.0 109.289 177.267 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 39.9 t30 -152.78 -29.02 0.15 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.486 1.116 . . . . 0.0 109.334 -165.464 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 39.2 mt -93.6 152.7 18.84 Favored 'General case' 0 C--N 1.323 -0.563 0 O-C-N 124.644 1.215 . . . . 0.0 109.346 -179.183 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.515 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 92.4 m -113.44 133.46 55.19 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.426 1.079 . . . . 0.0 108.294 169.827 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.425 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 26.9 p90 -122.17 156.47 33.62 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.605 1.191 . . . . 0.0 110.986 -176.11 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 15.6 ptpt -131.96 149.93 52.29 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.364 1.04 . . . . 0.0 109.318 169.379 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 24' ' ' MET . . . . . 0.417 ' HB2' ' HB2' ' A' ' 35' ' ' LYS . 76.8 mtp -117.26 136.42 53.1 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.366 1.041 . . . . 0.0 110.951 -175.569 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 96.3 m-85 -114.36 165.63 12.51 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 111.027 175.298 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.409 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.7 mtt -114.72 142.4 46.56 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.447 1.092 . . . . 0.0 111.08 164.582 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.3 mmm -47.4 -30.65 3.44 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.612 1.195 . . . . 0.0 111.023 -173.596 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.3 t -65.04 -66.63 0.52 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.616 1.198 . . . . 0.0 109.946 173.28 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 63.2 t0 -95.16 83.48 3.91 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.576 1.173 . . . . 0.0 109.294 -175.098 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.452 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.54 -19.97 51.71 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.532 1.145 . . . . 0.0 109.24 175.349 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 94.6 m -72.53 -45.23 60.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.552 1.157 . . . . 0.0 110.352 -171.508 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.7 mm -125.61 124.97 25.01 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.616 1.198 . . . . 0.0 109.295 -174.079 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 73.1 Cg_endo -72.58 156.82 53.46 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.594 1.839 . . . . 0.0 111.039 178.026 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 34.5 m -117.54 -22.52 4.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.552 1.157 . . . . 0.0 109.351 -165.572 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.417 ' HB2' ' HB2' ' A' ' 24' ' ' MET . 47.4 mtpt -140.7 135.95 32.12 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.558 1.161 . . . . 0.0 109.285 -179.497 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.3 mpp_? -139.99 150.06 44.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.411 1.069 . . . . 0.0 110.341 176.708 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -178.36 -164.96 32.28 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.518 1.136 . . . . 0.0 111.063 -176.402 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 38' ' ' CYS . . . . . 0.65 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 65.6 m -107.3 152.9 23.5 Favored 'General case' 0 C--N 1.326 -0.414 0 N-CA-C 108.334 -0.987 . . . . 0.0 108.334 -175.687 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.473 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.7 tt -160.26 162.19 1.29 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.541 0 O-C-N 124.581 1.176 . . . . 0.0 109.272 168.79 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.2 p-10 -89.97 -48.22 7.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.352 1.032 . . . . 0.0 109.231 179.204 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 66.6 t -114.0 127.27 71.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.521 1.138 . . . . 0.0 109.246 -177.278 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 47.5 t -69.93 123.53 88.89 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.581 1.175 . . . . 0.0 108.341 -173.154 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 43' ' ' PRO . . . . . 0.473 ' HD3' HD13 ' A' ' 39' ' ' ILE . 56.9 Cg_endo -71.18 138.99 34.48 Favored 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.466 1.771 . . . . 0.0 111.006 -179.736 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.89 157.69 36.94 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.412 1.07 . . . . 0.0 109.337 -178.834 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 95.4 m-20 -74.13 143.85 45.14 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.474 1.109 . . . . 0.0 109.365 -174.243 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 86.8 p -111.26 176.69 4.92 Favored 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.561 1.163 . . . . 0.0 109.959 178.487 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.02 -27.06 57.22 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.42 1.075 . . . . 0.0 109.298 -176.876 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.0 mt -95.4 -48.5 5.84 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.53 1.144 . . . . 0.0 109.318 -172.167 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 28.7 m -124.71 146.87 29.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.502 1.126 . . . . 0.0 109.169 -175.54 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.8 tttt -106.21 145.36 31.65 Favored 'General case' 0 C--N 1.327 -0.386 0 O-C-N 124.395 1.06 . . . . 0.0 109.312 178.805 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.0 m-85 -116.44 126.9 54.06 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.478 1.111 . . . . 0.0 111.04 -178.606 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 62.0 t -124.74 127.85 72.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.132 . . . . 0.0 109.285 173.402 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 53' ' ' CYS . . . . . 0.425 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 8.9 m -119.67 161.68 20.29 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.573 1.171 . . . . 0.0 108.37 -179.187 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.1 p -160.05 149.96 18.21 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.527 1.142 . . . . 0.0 108.268 175.595 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.6 p-10 -104.07 33.41 3.47 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.527 1.142 . . . . 0.0 109.327 -156.258 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 56' ' ' THR . . . . . 0.416 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 77.1 p -135.94 172.81 12.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.558 1.161 . . . . 0.0 110.381 175.227 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 32.2 m-20 -75.56 137.46 40.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.586 1.179 . . . . 0.0 109.172 -172.831 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 76.0 mtm180 49.89 32.44 5.5 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.408 1.068 . . . . 0.0 110.254 171.982 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 59' ' ' CYS . . . . . 0.515 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 23.0 p -82.69 -21.7 34.81 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.56 1.162 . . . . 0.0 108.328 -175.455 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 60' ' ' ASN . . . . . 0.549 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 43.3 p30 . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.496 1.123 . . . . 0.0 109.33 175.119 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 28.4 mmtp . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.698 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 67.7 m -120.54 149.98 41.57 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 108.306 178.706 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 4' ' ' ASN . . . . . 0.56 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 96.6 m-20 -80.18 153.41 28.63 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 0.0 109.385 -173.453 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 65.0 mmtt -136.3 -84.77 0.36 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.387 1.054 . . . . 0.0 109.335 178.661 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.645 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 51.2 tp -87.08 137.34 32.43 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 0.0 109.326 -179.876 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.493 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.6 m -64.0 153.32 85.2 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.116 . . . . 0.0 109.294 176.789 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 8' ' ' PRO . . . . . 0.493 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 96.4 Cg_endo -84.48 -43.2 0.45 Allowed 'Cis proline' 0 C--N 1.36 1.152 0 C-N-CA 120.922 -2.532 . . . . 0.0 111.051 1.259 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 9' ' ' ILE . . . . . 0.401 ' O ' ' C ' ' A' ' 10' ' ' ALA . 50.5 mm -116.74 -15.94 9.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 109.267 -165.652 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.645 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -43.32 133.03 4.28 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.298 0.999 . . . . 0.0 109.3 -173.02 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 52.3 p90 -137.24 161.64 35.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.125 . . . . 0.0 111.021 -172.758 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 95.8 mttt -124.87 156.98 37.03 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.571 1.17 . . . . 0.0 109.284 176.153 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 88.2 m -84.05 129.03 34.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.39 1.056 . . . . 0.0 110.388 -175.696 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.661 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 84.3 m -69.21 149.57 97.5 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.132 . . . . 0.0 108.299 -177.278 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 15' ' ' PRO . . . . . 0.423 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 73.8 Cg_endo -70.81 155.76 61.87 Favored 'Trans proline' 0 C--N 1.362 1.245 0 O-C-N 124.386 1.729 . . . . 0.0 110.985 177.838 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -58.12 132.23 52.88 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.445 1.09 . . . . 0.0 110.273 176.563 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 95.53 -18.3 57.66 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.622 1.202 . . . . 0.0 110.997 178.418 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.423 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 12.4 mptt -93.51 149.73 21.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 0.742 . . . . 0.0 109.327 173.278 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.7 t-20 -136.12 -49.38 0.68 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.387 1.055 . . . . 0.0 109.182 -169.405 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 44.7 mt -87.37 154.98 20.24 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.413 1.071 . . . . 0.0 109.339 -165.663 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 96.4 m -112.75 127.59 56.18 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.577 1.173 . . . . 0.0 108.345 175.575 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.502 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 30.4 p90 -120.2 159.33 25.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.555 1.16 . . . . 0.0 110.993 -176.518 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 14.1 ptpt -133.23 148.83 52.01 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.495 1.122 . . . . 0.0 109.336 171.935 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 91.1 mtp -110.25 138.55 46.48 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.508 1.13 . . . . 0.0 111.049 -177.63 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 96.5 m-85 -116.42 168.54 10.06 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.529 1.143 . . . . 0.0 110.976 172.381 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.421 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.9 mtt -117.01 141.98 47.54 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.499 1.124 . . . . 0.0 111.014 165.032 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.6 mmm -48.59 -31.52 6.74 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.464 1.102 . . . . 0.0 110.965 -171.659 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.0 t -62.28 -71.41 0.16 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.12 . . . . 0.0 110.061 170.93 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 62.5 t0 -90.94 83.51 5.66 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.127 . . . . 0.0 109.263 -175.042 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.421 HD13 ' O ' ' A' ' 26' ' ' MET . 0.0 OUTLIER -78.57 -20.51 50.4 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.427 1.08 . . . . 0.0 109.363 174.16 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 92.0 m -71.41 -44.94 63.95 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.524 1.14 . . . . 0.0 110.396 -170.676 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 37.0 mm -125.28 125.01 25.22 Favored Pre-proline 0 C--N 1.324 -0.53 0 O-C-N 124.513 1.133 . . . . 0.0 109.261 -174.368 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 64.3 Cg_endo -72.03 158.22 52.88 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.47 1.773 . . . . 0.0 111.029 178.888 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 31.9 m -116.45 -23.36 4.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.453 1.096 . . . . 0.0 109.177 -165.24 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 35.1 mtpt -144.23 144.19 31.4 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.543 1.152 . . . . 0.0 109.263 178.974 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.1 mpp_? -138.94 150.14 45.56 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.463 1.102 . . . . 0.0 110.325 172.385 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -173.68 -171.17 37.93 Favored Glycine 0 CA--C 1.529 0.913 0 O-C-N 124.6 1.188 . . . . 0.0 111.072 -174.299 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 38' ' ' CYS . . . . . 0.698 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 73.9 m -107.04 152.72 23.63 Favored 'General case' 0 C--N 1.324 -0.504 0 N-CA-C 108.298 -1.001 . . . . 0.0 108.298 -176.191 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.458 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.2 tt -159.94 161.88 1.4 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.59 1.181 . . . . 0.0 109.217 169.176 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 24.5 p-10 -88.92 -47.07 8.42 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.64 1.213 . . . . 0.0 109.368 179.824 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.7 t -114.05 129.56 69.78 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.429 0 O-C-N 124.441 1.088 . . . . 0.0 109.26 -179.015 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 46.6 t -69.99 122.58 86.52 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 108.366 -173.565 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 43' ' ' PRO . . . . . 0.458 ' HD3' HD13 ' A' ' 39' ' ' ILE . 46.3 Cg_endo -70.23 138.63 36.75 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.506 1.793 . . . . 0.0 110.938 -178.73 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.45 158.07 36.69 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.432 1.083 . . . . 0.0 109.262 179.946 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 95.6 m-20 -74.05 143.18 45.58 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.513 1.133 . . . . 0.0 109.301 -174.214 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 94.7 p -109.07 176.31 5.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.581 1.175 . . . . 0.0 109.92 176.991 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.1 mt -75.65 -25.75 57.11 Favored 'General case' 0 N--CA 1.452 -0.358 0 O-C-N 124.484 1.115 . . . . 0.0 109.426 -177.214 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.2 mt -96.32 -49.53 5.16 Favored 'General case' 0 C--N 1.327 -0.402 0 O-C-N 124.387 1.054 . . . . 0.0 109.229 -172.137 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.6 m -124.44 145.48 31.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.459 1.099 . . . . 0.0 109.362 -175.006 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.8 tttt -105.4 145.53 30.68 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.587 1.179 . . . . 0.0 109.295 179.868 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.3 m-85 -116.78 125.99 52.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.102 . . . . 0.0 111.017 -178.558 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 52' ' ' VAL . . . . . 0.411 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 60.4 t -124.1 129.37 74.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.552 1.158 . . . . 0.0 109.267 172.955 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 53' ' ' CYS . . . . . 0.502 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 9.8 m -119.08 162.07 19.21 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.44 1.088 . . . . 0.0 108.232 -178.523 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.1 p -157.89 149.64 21.8 Favored 'General case' 0 C--N 1.327 -0.396 0 O-C-N 124.507 1.129 . . . . 0.0 108.285 173.488 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 47.7 p-10 -104.75 32.56 4.06 Favored 'General case' 0 C--N 1.323 -0.585 0 O-C-N 124.447 1.092 . . . . 0.0 109.299 -160.128 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 56' ' ' THR . . . . . 0.414 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 71.9 p -134.26 170.69 15.32 Favored 'General case' 0 C--N 1.327 -0.407 0 O-C-N 124.41 1.069 . . . . 0.0 110.433 176.449 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 53.9 m-20 -77.18 135.62 38.53 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.598 1.186 . . . . 0.0 109.305 -172.024 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 47.1 mtm180 55.04 30.41 14.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.551 1.157 . . . . 0.0 110.284 171.101 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 59' ' ' CYS . . . . . 0.414 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 29.7 p -85.04 -23.1 28.74 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.486 1.116 . . . . 0.0 108.142 -173.586 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 60' ' ' ASN . . . . . 0.56 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 50.5 p30 . . . . . 0 C--N 1.324 -0.521 0 O-C-N 124.455 1.097 . . . . 0.0 109.371 177.394 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 98.2 mtp . . . . . 0 N--CA 1.453 -0.313 0 CA-C-O 120.475 0.178 . . . . 0.0 111.079 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 4.9 mp -68.88 179.62 1.75 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 109.357 -167.218 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 46.4 mmtm -122.53 141.23 51.89 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.496 1.123 . . . . 0.0 109.385 179.327 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.764 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 78.4 m -113.45 147.13 38.41 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.556 1.16 . . . . 0.0 108.337 178.719 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 9.9 t30 -91.92 133.17 35.92 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.538 1.149 . . . . 0.0 109.318 -171.379 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 30.9 mmmt -130.93 -82.7 0.53 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.546 1.154 . . . . 0.0 109.273 -172.573 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.522 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 59.5 tp -84.82 132.72 34.37 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.516 1.135 . . . . 0.0 109.275 -178.68 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.495 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 34.4 m -68.01 152.81 96.14 Favored Pre-proline 0 C--N 1.327 -0.412 0 O-C-N 124.485 1.116 . . . . 0.0 109.326 178.946 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.495 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 92.4 Cg_endo -83.83 -40.79 0.73 Allowed 'Cis proline' 0 C--N 1.359 1.127 0 C-N-CA 121.048 -2.48 . . . . 0.0 111.009 1.869 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.428 ' O ' ' C ' ' A' ' 10' ' ' ALA . 50.1 mm -115.43 -22.75 4.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 109.314 -167.246 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.522 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -41.4 135.25 2.07 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.581 1.176 . . . . 0.0 109.347 -170.759 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 44.5 p90 -137.85 162.76 33.15 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.487 1.117 . . . . 0.0 110.925 -168.108 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 95.5 mttt -115.53 149.53 38.03 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.559 1.162 . . . . 0.0 109.315 174.327 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 93.2 m -87.25 125.27 34.1 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.44 1.088 . . . . 0.0 110.461 -174.92 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.53 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 84.1 m -69.46 147.11 96.79 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.446 1.091 . . . . 0.0 108.347 -179.233 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.4 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 72.9 Cg_endo -72.46 154.7 55.59 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.387 1.73 . . . . 0.0 110.979 178.665 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.36 133.18 54.92 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.437 1.086 . . . . 0.0 110.228 175.731 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 98.52 -23.67 35.27 Favored Glycine 0 CA--C 1.531 1.086 0 O-C-N 124.456 1.098 . . . . 0.0 110.997 -179.493 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.708 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -92.94 151.94 19.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.618 0.834 . . . . 0.0 109.308 174.881 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.6 t-20 -135.69 -48.56 0.69 Allowed 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.506 1.129 . . . . 0.0 109.222 -172.071 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 50.5 mt -87.73 156.03 19.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 109.321 -166.205 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 99.0 m -113.35 135.65 53.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.601 1.188 . . . . 0.0 108.309 173.221 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.475 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 36.0 p90 -123.3 158.62 30.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.128 . . . . 0.0 110.938 -178.512 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.447 ' HB3' ' HB2' ' A' ' 60' ' ' ASN . 17.7 ptpt -129.89 148.31 51.74 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.596 1.185 . . . . 0.0 109.251 168.912 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 89.9 mtp -111.22 137.8 48.47 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.461 1.1 . . . . 0.0 110.97 -176.097 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 93.2 m-85 -114.31 165.79 12.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.127 . . . . 0.0 110.97 174.739 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 94.7 mtp -122.3 145.17 48.49 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.497 1.123 . . . . 0.0 111.026 173.074 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 95.0 mmm -52.53 -23.51 6.43 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.454 1.096 . . . . 0.0 110.998 176.201 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.1 t -71.42 -69.96 0.35 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.454 1.096 . . . . 0.0 110.07 169.449 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 66.1 t0 -102.22 91.27 4.22 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 109.242 -173.937 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.424 HD13 ' HA ' ' A' ' 30' ' ' LEU . 2.2 mm? -80.26 -29.54 38.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.111 . . . . 0.0 109.343 175.332 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 97.8 m -66.89 -42.81 84.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 110.365 -169.647 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.6 mm -125.12 126.06 25.23 Favored Pre-proline 0 C--N 1.324 -0.534 0 O-C-N 124.424 1.078 . . . . 0.0 109.292 -175.161 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 57.8 Cg_endo -69.48 155.28 67.27 Favored 'Trans proline' 0 C--N 1.362 1.253 0 O-C-N 124.469 1.773 . . . . 0.0 110.924 179.107 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 31.2 m -114.02 -22.83 4.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.531 1.144 . . . . 0.0 109.253 -163.633 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 31.4 mtpt -144.8 144.81 31.35 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.497 1.123 . . . . 0.0 109.316 179.719 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.3 mpp_? -139.39 150.67 45.56 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.525 1.141 . . . . 0.0 110.254 172.786 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -175.56 -168.84 36.53 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.432 1.083 . . . . 0.0 111.067 -175.081 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 38' ' ' CYS . . . . . 0.764 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 75.1 m -110.85 153.49 25.35 Favored 'General case' 0 C--N 1.325 -0.458 0 N-CA-C 108.302 -0.999 . . . . 0.0 108.302 -175.333 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.477 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.4 tt -160.38 162.35 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.521 1.138 . . . . 0.0 109.262 169.089 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 26.0 p-10 -88.34 -47.96 8.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.371 1.044 . . . . 0.0 109.279 179.24 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.9 t -113.8 128.47 70.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.418 0 O-C-N 124.487 1.117 . . . . 0.0 109.319 -179.047 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.5 t -69.67 123.32 88.31 Favored Pre-proline 0 C--N 1.326 -0.446 0 O-C-N 124.518 1.136 . . . . 0.0 108.418 -173.116 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 43' ' ' PRO . . . . . 0.477 ' HD3' HD13 ' A' ' 39' ' ' ILE . 52.0 Cg_endo -70.54 138.69 35.88 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.51 1.795 . . . . 0.0 111.081 -178.933 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.59 156.55 38.74 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.425 1.078 . . . . 0.0 109.245 -179.215 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 91.7 m-20 -73.71 142.07 46.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.494 1.121 . . . . 0.0 109.317 -174.005 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 95.5 p -109.01 175.25 5.53 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.436 1.085 . . . . 0.0 109.951 177.418 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.1 mt -74.98 -27.22 60.07 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 0.0 109.38 -178.898 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.4 mt -90.94 -51.31 5.41 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.512 1.132 . . . . 0.0 109.382 -173.423 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.1 m -124.92 146.47 30.49 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.438 1.086 . . . . 0.0 109.244 -175.65 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.7 tttt -105.72 145.32 31.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.532 1.145 . . . . 0.0 109.276 178.337 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.6 m-85 -116.52 127.33 54.44 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.485 1.116 . . . . 0.0 111.049 -178.674 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 52' ' ' VAL . . . . . 0.445 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 60.1 t -125.18 127.24 72.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.604 1.19 . . . . 0.0 109.313 171.87 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 53' ' ' CYS . . . . . 0.475 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 10.6 m -118.48 165.33 14.04 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.112 . . . . 0.0 108.37 -176.929 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 24.8 p -150.14 152.87 35.38 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.492 1.12 . . . . 0.0 108.28 175.812 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 48.9 p-10 -99.24 36.84 1.65 Allowed 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.451 1.094 . . . . 0.0 109.359 178.912 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 58.4 p -133.85 168.94 17.84 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.554 1.159 . . . . 0.0 110.41 -178.174 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 55.7 m-20 -88.01 139.44 30.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.132 . . . . 0.0 109.268 -177.514 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 16.0 mtt180 49.09 51.63 15.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.387 1.054 . . . . 0.0 110.208 169.489 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 13.0 p -87.95 -34.29 18.15 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.484 1.115 . . . . 0.0 108.335 178.133 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 60' ' ' ASN . . . . . 0.646 ' OXT' ' OD1' ' A' ' 60' ' ' ASN . 35.4 p30 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.536 1.148 . . . . 0.0 109.331 -166.358 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 97.6 mmm . . . . . 0 N--CA 1.453 -0.286 0 CA-C-O 120.401 0.143 . . . . 0.0 111.057 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 4.0 mp -74.99 -177.63 3.43 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.586 1.178 . . . . 0.0 109.266 177.328 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 46.6 mmtm -120.89 139.19 53.55 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.54 1.15 . . . . 0.0 109.289 172.641 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.654 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 72.8 m -124.96 156.65 37.7 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.646 1.216 . . . . 0.0 108.268 175.881 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 4' ' ' ASN . . . . . 0.594 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 97.1 m-20 -81.26 156.23 25.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.597 1.185 . . . . 0.0 109.222 -177.245 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 39.3 ttpt -139.76 -84.68 0.24 Allowed 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.601 1.188 . . . . 0.0 109.344 177.327 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.667 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 49.8 tp -90.0 137.48 32.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.429 1.081 . . . . 0.0 109.223 -178.557 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.503 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 34.9 m -64.8 153.16 88.73 Favored Pre-proline 0 C--N 1.327 -0.41 0 O-C-N 124.377 1.048 . . . . 0.0 109.247 176.113 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.503 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 97.4 Cg_endo -84.36 -42.73 0.5 Allowed 'Cis proline' 0 C--N 1.361 1.214 0 C-N-CA 121.044 -2.482 . . . . 0.0 111.102 1.638 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 51.1 mm -116.63 -16.67 8.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.409 1.068 . . . . 0.0 109.315 -164.971 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.667 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -43.3 132.36 4.44 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.613 1.196 . . . . 0.0 109.339 -173.468 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 54.9 p90 -135.26 165.27 25.81 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.391 1.057 . . . . 0.0 111.025 -173.001 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 11.0 ptmt -126.62 149.63 49.37 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.561 1.163 . . . . 0.0 109.268 -177.897 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 86.4 m -86.62 121.68 29.49 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.104 . . . . 0.0 110.403 179.58 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.654 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 89.2 m -69.72 139.4 88.61 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.406 1.066 . . . . 0.0 108.256 -174.812 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 97.8 Cg_endo -74.59 155.29 44.96 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.512 1.796 . . . . 0.0 110.921 176.557 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -56.28 136.57 53.17 Favored 'General case' 0 C--N 1.327 -0.4 0 O-C-N 124.572 1.17 . . . . 0.0 110.319 173.743 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 101.63 -27.93 18.28 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.423 1.077 . . . . 0.0 111.006 -175.279 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 81.9 mttt -100.05 156.3 17.25 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 0.78 . . . . 0.0 109.248 172.271 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 19' ' ' ASN . . . . . 0.404 ' H ' ' H ' ' A' ' 20' ' ' LEU . 39.3 t30 -153.66 -30.56 0.12 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.527 1.142 . . . . 0.0 109.306 -170.028 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.404 ' H ' ' H ' ' A' ' 19' ' ' ASN . 39.3 mt -93.23 157.94 16.01 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 109.284 -175.15 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.439 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 76.8 m -112.67 138.77 48.99 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.546 1.154 . . . . 0.0 108.255 171.335 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.406 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 20.1 p90 -123.31 157.12 33.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.1 . . . . 0.0 111.019 -176.456 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.9 ptpt -135.63 142.24 45.17 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.569 1.168 . . . . 0.0 109.293 163.063 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 75.4 mtm -110.78 139.6 45.94 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.513 1.133 . . . . 0.0 110.962 -178.845 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.431 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 88.6 m-85 -113.9 167.98 10.19 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.666 1.229 . . . . 0.0 110.967 174.639 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.411 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.0 mtt -117.2 142.3 47.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.14 . . . . 0.0 110.976 164.529 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.4 mmm -48.49 -28.22 3.2 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.458 1.099 . . . . 0.0 111.013 -172.516 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.0 t -60.57 -76.16 0.05 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.467 1.105 . . . . 0.0 110.051 170.574 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 63.4 t0 -91.66 85.33 5.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.457 1.098 . . . . 0.0 109.279 -175.149 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.506 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.3 -20.01 52.4 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.436 1.085 . . . . 0.0 109.338 174.894 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 96.6 m -71.6 -44.96 63.51 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.384 1.052 . . . . 0.0 110.362 -172.383 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 39.2 mm -125.12 126.53 25.19 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.509 1.131 . . . . 0.0 109.249 -175.084 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 60.3 Cg_endo -70.09 158.73 55.59 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.502 1.791 . . . . 0.0 111.074 179.02 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 26.7 m -112.3 -27.5 2.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.537 0 O-C-N 124.555 1.159 . . . . 0.0 109.362 -166.783 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 41.7 mtpt -143.78 139.92 29.64 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.555 1.159 . . . . 0.0 109.332 179.865 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -139.74 154.01 47.33 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.353 1.033 . . . . 0.0 110.26 176.358 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 174.88 -160.4 29.43 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.543 1.152 . . . . 0.0 110.923 -177.71 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 38' ' ' CYS . . . . . 0.646 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 56.3 m -100.99 154.97 18.25 Favored 'General case' 0 C--N 1.326 -0.429 0 N-CA-C 108.307 -0.998 . . . . 0.0 108.307 -176.231 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 13.3 tt -157.14 156.61 4.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.577 1.173 . . . . 0.0 109.277 175.23 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 19.8 p-10 -90.99 -54.67 3.86 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.437 1.086 . . . . 0.0 109.276 177.831 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 63.4 t -117.03 119.12 61.03 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.561 0 O-C-N 124.527 1.142 . . . . 0.0 109.364 -175.321 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 41.0 t -70.93 118.07 62.01 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.373 1.045 . . . . 0.0 108.315 -178.066 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 73.4 Cg_endo -75.84 146.03 29.31 Favored 'Trans proline' 0 C--N 1.359 1.088 0 O-C-N 124.488 1.783 . . . . 0.0 110.98 178.583 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -67.38 162.73 22.32 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.45 1.094 . . . . 0.0 109.352 179.041 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 95.9 m-20 -71.96 144.5 48.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.471 1.107 . . . . 0.0 109.214 -172.243 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 85.7 p -109.25 176.56 5.04 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.598 1.186 . . . . 0.0 109.966 179.1 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.06 -26.97 57.05 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.547 1.155 . . . . 0.0 109.282 -176.375 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.1 mt -96.06 -48.53 5.64 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 109.201 -171.92 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 27.6 m -124.75 147.76 29.27 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.544 0 O-C-N 124.523 1.14 . . . . 0.0 109.271 -175.335 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 50' ' ' LYS . . . . . 0.431 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.8 tttt -104.57 144.97 30.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.403 1.065 . . . . 0.0 109.306 177.976 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.2 m-85 -115.82 127.54 55.14 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.472 1.107 . . . . 0.0 111.017 -177.158 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 52' ' ' VAL . . . . . 0.406 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 61.5 t -124.3 133.35 69.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 109.32 169.629 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 11.8 m -125.27 163.23 22.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.396 1.06 . . . . 0.0 108.332 174.775 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.9 p -162.85 149.81 13.0 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.425 1.078 . . . . 0.0 108.315 174.722 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.0 p-10 -105.03 33.32 3.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.397 1.061 . . . . 0.0 109.229 -159.183 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 56' ' ' THR . . . . . 0.421 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 66.3 p -135.02 171.2 14.76 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.656 1.222 . . . . 0.0 110.26 176.364 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 53.6 m-20 -77.01 134.13 38.92 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.46 1.1 . . . . 0.0 109.298 -169.841 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 76.1 mtm180 50.54 33.02 7.32 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.545 1.153 . . . . 0.0 110.398 174.04 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.439 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 28.5 p -80.44 -20.67 43.31 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.539 1.149 . . . . 0.0 108.22 -176.679 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 60' ' ' ASN . . . . . 0.594 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 43.8 p30 . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.486 1.116 . . . . 0.0 109.243 172.599 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 96.3 mtp . . . . . 0 N--CA 1.453 -0.305 0 CA-C-O 120.48 0.181 . . . . 0.0 111.047 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 4.7 mp -69.41 -179.7 1.75 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.544 1.153 . . . . 0.0 109.279 -169.219 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 45.7 mmtm -119.76 138.55 53.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 109.224 177.832 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.666 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 56.9 m -121.04 149.41 42.73 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.55 1.156 . . . . 0.0 108.249 174.835 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 4' ' ' ASN . . . . . 0.551 ' HB2' ' OXT' ' A' ' 60' ' ' ASN . 88.2 m-20 -80.13 149.26 30.63 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.486 1.116 . . . . 0.0 109.126 -176.25 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 20.9 mmmt -138.6 -83.68 0.29 Allowed 'General case' 0 C--N 1.328 -0.348 0 O-C-N 124.395 1.06 . . . . 0.0 109.23 -177.932 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.663 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 54.8 tp -84.27 135.53 34.3 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.447 1.092 . . . . 0.0 109.307 -178.865 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.521 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 34.8 m -66.11 153.84 91.13 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.586 1.179 . . . . 0.0 109.342 177.871 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.521 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 97.3 Cg_endo -84.16 -42.52 0.53 Allowed 'Cis proline' 0 C--N 1.36 1.134 0 C-N-CA 120.957 -2.518 . . . . 0.0 111.086 1.156 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 50.9 mm -116.44 -15.85 9.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.659 1.224 . . . . 0.0 109.274 -167.212 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.663 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -43.96 134.49 4.56 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.539 1.149 . . . . 0.0 109.325 -173.26 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 52.4 p90 -134.23 161.1 35.85 Favored 'General case' 0 C--N 1.323 -0.577 0 O-C-N 124.632 1.208 . . . . 0.0 111.112 -174.548 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 93.0 mttt -122.04 155.07 36.4 Favored 'General case' 0 C--N 1.323 -0.564 0 O-C-N 124.538 1.149 . . . . 0.0 109.292 177.019 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 87.2 m -84.88 128.46 34.63 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.504 1.127 . . . . 0.0 110.426 -176.06 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.666 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 88.1 m -68.79 144.82 96.36 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 108.303 -179.789 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.404 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 72.5 Cg_endo -75.51 153.82 39.68 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.514 1.797 . . . . 0.0 110.923 -179.347 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -57.22 134.91 56.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 110.24 179.947 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.68 -17.94 58.08 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.399 1.062 . . . . 0.0 111.011 -178.928 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.404 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 71.8 mmtt -103.85 149.66 24.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.44 0.729 . . . . 0.0 109.424 174.315 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.7 t-20 -135.1 -49.49 0.74 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.103 . . . . 0.0 109.266 -167.323 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 35.3 mt -87.0 157.47 19.44 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.531 1.144 . . . . 0.0 109.276 -168.876 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 58.6 m -111.76 135.7 52.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.559 1.162 . . . . 0.0 108.36 171.113 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.485 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 38.7 p90 -124.11 157.92 33.47 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.506 1.129 . . . . 0.0 110.96 179.394 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.427 ' HE3' ' HA ' ' A' ' 60' ' ' ASN . 16.2 ptpt -130.52 148.13 52.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.59 1.181 . . . . 0.0 109.289 174.119 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 77.0 mtm -114.22 134.19 55.09 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.546 1.153 . . . . 0.0 110.95 -175.026 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 75.0 m-85 -111.92 169.0 9.14 Favored 'General case' 0 C--N 1.323 -0.572 0 O-C-N 124.478 1.111 . . . . 0.0 111.121 174.003 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 67.1 mtt -115.09 143.3 45.42 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 110.988 163.772 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 91.8 mmm -47.73 -30.21 3.7 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.533 1.146 . . . . 0.0 111.019 -173.041 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.3 t -61.08 -76.51 0.05 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.43 1.081 . . . . 0.0 110.059 170.884 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 61.6 t0 -88.45 83.92 6.82 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.476 1.11 . . . . 0.0 109.255 -174.785 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.489 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -77.61 -20.59 53.67 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.454 1.096 . . . . 0.0 109.358 174.498 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 94.4 m -71.64 -44.81 63.69 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.435 1.085 . . . . 0.0 110.379 -172.003 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 37.2 mm -125.81 125.44 24.88 Favored Pre-proline 0 C--N 1.324 -0.517 0 O-C-N 124.442 1.089 . . . . 0.0 109.303 -174.629 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 33' ' ' PRO . . . . . 0.41 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 73.7 Cg_endo -71.71 159.54 50.59 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.498 1.788 . . . . 0.0 110.922 178.517 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 20.7 m -111.21 -33.4 2.28 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.55 0 O-C-N 124.485 1.115 . . . . 0.0 109.335 -166.398 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 34.6 mtpt -149.99 148.62 29.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.52 1.137 . . . . 0.0 109.242 179.906 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 36' ' ' ARG . . . . . 0.5 ' HD3' ' N ' ' A' ' 36' ' ' ARG . 0.5 OUTLIER -133.65 170.19 15.9 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.567 1.167 . . . . 0.0 110.264 176.311 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -176.75 -171.39 40.34 Favored Glycine 0 CA--C 1.528 0.873 0 O-C-N 124.504 1.128 . . . . 0.0 111.069 -178.592 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 38' ' ' CYS . . . . . 0.659 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 89.8 m -108.37 150.45 27.34 Favored 'General case' 0 C--N 1.327 -0.396 0 N-CA-C 108.26 -1.015 . . . . 0.0 108.26 -177.731 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.441 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.5 tt -160.02 163.5 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.513 1.133 . . . . 0.0 109.35 170.122 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.1 p-10 -88.28 -47.19 8.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 0.0 109.288 177.871 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.8 t -114.44 127.6 71.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.556 1.16 . . . . 0.0 109.263 -179.619 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 54.0 t -69.43 124.91 91.48 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.433 1.083 . . . . 0.0 108.335 -174.771 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 43' ' ' PRO . . . . . 0.441 ' HD3' HD13 ' A' ' 39' ' ' ILE . 50.0 Cg_endo -69.39 140.72 44.8 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.505 1.792 . . . . 0.0 110.951 -179.625 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.11 159.51 33.76 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 -179.511 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.3 m-20 -72.46 143.04 48.59 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.473 1.108 . . . . 0.0 109.246 -173.743 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 95.8 p -108.44 176.03 5.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.122 . . . . 0.0 109.94 177.301 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.3 mt -76.36 -24.76 54.2 Favored 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.466 1.104 . . . . 0.0 109.333 -176.863 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.5 mt -97.51 -48.99 5.06 Favored 'General case' 0 C--N 1.323 -0.575 0 O-C-N 124.53 1.144 . . . . 0.0 109.277 -172.651 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.3 m -124.99 146.65 30.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 109.373 -174.733 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.9 tttt -104.42 145.23 30.56 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.118 . . . . 0.0 109.304 179.634 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.2 m-85 -117.08 126.0 52.16 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.392 1.058 . . . . 0.0 111.0 -177.804 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 52' ' ' VAL . . . . . 0.407 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 60.6 t -125.53 130.71 72.68 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.37 1.044 . . . . 0.0 109.327 173.074 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 53' ' ' CYS . . . . . 0.485 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 7.9 m -118.38 161.79 19.38 Favored 'General case' 0 C--N 1.323 -0.564 0 O-C-N 124.472 1.107 . . . . 0.0 108.302 -179.286 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.9 p -158.01 148.71 20.75 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.615 1.197 . . . . 0.0 108.37 174.72 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 48.8 p-10 -105.45 32.27 4.39 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.486 1.116 . . . . 0.0 109.194 -161.006 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 56' ' ' THR . . . . . 0.401 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 66.5 p -134.35 169.95 16.46 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.441 1.088 . . . . 0.0 110.389 176.753 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 55.4 m-20 -77.26 135.44 38.44 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.396 1.06 . . . . 0.0 109.291 -171.205 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 46.7 mtm180 55.05 30.01 13.45 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.396 1.06 . . . . 0.0 110.375 171.409 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.401 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 31.3 p -83.96 -26.23 29.43 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.633 1.208 . . . . 0.0 108.254 -175.685 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 60' ' ' ASN . . . . . 0.743 ' OXT' ' OD1' ' A' ' 60' ' ' ASN . 50.6 p-10 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.439 1.087 . . . . 0.0 109.237 173.219 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 98.9 mtp . . . . . 0 N--CA 1.453 -0.292 0 CA-C-O 120.557 0.218 . . . . 0.0 111.001 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 4.0 mp -68.44 -178.73 1.16 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.395 1.059 . . . . 0.0 109.33 -166.519 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 45.0 mmtm -119.66 138.5 53.23 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.581 1.176 . . . . 0.0 109.361 177.745 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.739 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 75.5 m -121.02 150.47 41.1 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.502 1.126 . . . . 0.0 108.213 179.898 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 93.9 m-20 -79.42 155.9 28.14 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.42 1.075 . . . . 0.0 109.216 -175.275 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 63.5 mmtt -136.13 -84.89 0.36 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.475 1.11 . . . . 0.0 109.325 176.538 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.615 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 54.2 tp -89.61 133.9 34.4 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.548 1.155 . . . . 0.0 109.22 179.216 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.553 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.8 m -61.35 153.44 68.6 Favored Pre-proline 0 C--N 1.326 -0.414 0 O-C-N 124.465 1.103 . . . . 0.0 109.223 176.51 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.553 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 85.9 Cg_endo -84.67 -42.28 0.52 Allowed 'Cis proline' 0 C--N 1.361 1.222 0 C-N-CA 121.03 -2.487 . . . . 0.0 110.939 2.849 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.432 ' O ' ' C ' ' A' ' 10' ' ' ALA . 51.2 mm -115.66 -22.7 4.48 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.575 0 O-C-N 124.588 1.18 . . . . 0.0 109.315 -165.25 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.615 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -40.96 132.9 2.27 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.562 1.164 . . . . 0.0 109.379 -170.939 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 53.0 p90 -139.34 162.88 33.93 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.458 1.099 . . . . 0.0 110.957 -171.238 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 96.1 mttt -125.78 156.98 38.62 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.535 1.147 . . . . 0.0 109.327 175.707 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 90.6 m -84.54 125.92 32.84 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.57 1.168 . . . . 0.0 110.489 -175.421 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.739 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 84.8 m -69.57 144.78 94.51 Favored Pre-proline 0 C--N 1.326 -0.426 0 O-C-N 124.511 1.132 . . . . 0.0 108.333 -179.758 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 96.9 Cg_endo -73.65 154.78 49.64 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.506 1.793 . . . . 0.0 110.969 176.105 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -57.16 136.44 56.42 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.572 1.17 . . . . 0.0 110.299 175.093 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 99.4 -19.67 52.87 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.384 1.053 . . . . 0.0 111.007 -179.056 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 83.3 mttt -101.62 150.63 22.9 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 0.763 . . . . 0.0 109.33 172.275 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.6 t-20 -136.32 -49.72 0.67 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.431 1.082 . . . . 0.0 109.366 -171.603 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 42.9 mt -88.06 156.35 19.33 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.496 1.123 . . . . 0.0 109.326 -166.244 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 84.7 m -114.7 130.58 56.84 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.123 . . . . 0.0 108.305 176.914 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.492 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 30.5 p90 -121.79 158.74 28.17 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.564 1.165 . . . . 0.0 111.003 -176.744 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.409 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 15.9 ptpt -132.57 149.2 52.35 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.515 1.134 . . . . 0.0 109.436 170.452 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 91.6 mtp -110.89 138.38 47.36 Favored 'General case' 0 C--N 1.323 -0.572 0 O-C-N 124.487 1.117 . . . . 0.0 111.0 -177.148 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.407 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 96.2 m-85 -116.39 168.7 9.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.56 1.163 . . . . 0.0 110.94 172.659 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.405 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.2 mtt -116.64 141.5 48.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 110.986 165.205 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.0 mmm -47.62 -31.35 4.44 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.478 1.111 . . . . 0.0 110.968 -171.445 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.2 t -65.19 -67.26 0.45 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.133 . . . . 0.0 109.931 172.631 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 60.6 t0 -92.84 81.5 4.67 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.486 1.116 . . . . 0.0 109.324 -175.336 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.447 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.12 -20.07 52.85 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.558 1.161 . . . . 0.0 109.275 173.841 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 93.3 m -71.34 -44.56 64.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.424 1.077 . . . . 0.0 110.452 -171.364 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 36.7 mm -125.62 124.93 25.0 Favored Pre-proline 0 C--N 1.327 -0.409 0 O-C-N 124.426 1.079 . . . . 0.0 109.267 -174.471 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 33' ' ' PRO . . . . . 0.409 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 70.4 Cg_endo -71.72 158.14 53.93 Favored 'Trans proline' 0 C--N 1.359 1.113 0 O-C-N 124.448 1.762 . . . . 0.0 111.089 178.322 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 32.8 m -116.51 -23.65 3.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.483 1.114 . . . . 0.0 109.269 -165.497 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 36.6 mtpt -144.78 144.94 31.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 178.756 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.4 mpp_? -139.31 151.75 46.67 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.577 1.173 . . . . 0.0 110.295 172.332 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -176.58 -170.03 38.67 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.435 1.084 . . . . 0.0 111.014 -176.034 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 38' ' ' CYS . . . . . 0.639 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 83.4 m -104.96 153.72 21.04 Favored 'General case' 0 C--N 1.325 -0.499 0 N-CA-C 108.268 -1.012 . . . . 0.0 108.268 -175.326 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.471 HD13 ' HD3' ' A' ' 43' ' ' PRO . 12.6 tt -159.46 162.44 1.32 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.541 0 O-C-N 124.515 1.134 . . . . 0.0 109.252 167.902 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.2 p-10 -89.1 -47.27 8.21 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.495 1.122 . . . . 0.0 109.316 179.358 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.7 t -114.32 129.79 69.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.649 1.218 . . . . 0.0 109.28 -179.04 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 44.6 t -69.78 122.91 87.43 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.478 1.111 . . . . 0.0 108.337 -173.706 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 43' ' ' PRO . . . . . 0.471 ' HD3' HD13 ' A' ' 39' ' ' ILE . 50.9 Cg_endo -70.6 137.86 33.93 Favored 'Trans proline' 0 C--N 1.358 1.054 0 O-C-N 124.503 1.791 . . . . 0.0 110.891 -178.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.21 157.98 36.66 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.464 1.103 . . . . 0.0 109.258 179.718 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 95.2 m-20 -73.38 142.57 47.0 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.427 1.079 . . . . 0.0 109.247 -174.208 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 95.9 p -108.58 175.23 5.54 Favored 'General case' 0 C--N 1.323 -0.556 0 O-C-N 124.594 1.184 . . . . 0.0 110.058 177.153 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.0 mt -75.09 -25.41 58.52 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 0.0 109.292 -176.409 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.0 mt -96.65 -49.42 5.11 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.53 1.144 . . . . 0.0 109.314 -172.403 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.4 m -124.47 145.64 31.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.423 1.077 . . . . 0.0 109.317 -175.03 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 50' ' ' LYS . . . . . 0.407 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 87.0 tttt -103.57 145.82 29.46 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.59 1.181 . . . . 0.0 109.311 179.425 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.1 m-85 -117.29 125.16 50.63 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.625 1.203 . . . . 0.0 111.033 -178.908 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 52' ' ' VAL . . . . . 0.435 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 61.6 t -123.12 130.59 74.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.487 1.117 . . . . 0.0 109.337 172.836 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 53' ' ' CYS . . . . . 0.492 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 8.3 m -120.48 163.52 17.81 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.609 1.193 . . . . 0.0 108.275 -179.326 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.0 p -159.59 149.96 19.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 108.312 174.514 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 47.9 p-10 -105.0 33.34 3.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.6 1.188 . . . . 0.0 109.29 -161.097 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 72.7 p -134.58 171.42 14.35 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.525 1.141 . . . . 0.0 110.371 176.079 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 59.0 m-20 -78.36 136.25 37.64 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.503 1.127 . . . . 0.0 109.284 -171.604 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 74.8 mtm180 54.34 31.34 14.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.572 1.17 . . . . 0.0 110.311 171.877 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 29.2 p -86.48 -26.95 24.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.579 1.174 . . . . 0.0 108.291 -172.798 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 60' ' ' ASN . . . . . 0.592 ' OXT' ' OD1' ' A' ' 60' ' ' ASN . 51.5 p-10 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.606 1.191 . . . . 0.0 109.221 -176.999 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 36.7 mmt . . . . . 0 N--CA 1.453 -0.32 0 CA-C-O 120.515 0.198 . . . . 0.0 110.996 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 2.9 mm? -65.9 177.51 1.3 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.517 1.136 . . . . 0.0 109.303 -174.215 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 44.9 mmtm -123.77 138.35 54.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 0.0 109.37 178.302 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.72 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 76.4 m -121.44 152.27 39.29 Favored 'General case' 0 C--N 1.327 -0.397 0 O-C-N 124.408 1.068 . . . . 0.0 108.331 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 89.6 m-20 -78.9 149.58 32.37 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.45 1.094 . . . . 0.0 109.301 -174.433 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 66.6 mmtt -138.29 -84.91 0.28 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.431 1.082 . . . . 0.0 109.293 177.528 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.653 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 53.5 tp -85.39 137.52 32.88 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.479 1.112 . . . . 0.0 109.371 -179.549 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.513 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 34.6 m -67.81 153.55 94.98 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.511 1.132 . . . . 0.0 109.371 177.836 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.513 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 97.1 Cg_endo -84.31 -42.53 0.52 Allowed 'Cis proline' 0 C--N 1.36 1.133 0 C-N-CA 120.989 -2.504 . . . . 0.0 110.955 1.514 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.4 ' O ' ' C ' ' A' ' 10' ' ' ALA . 51.0 mm -115.83 -16.12 9.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.432 1.083 . . . . 0.0 109.321 -166.616 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.653 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -43.05 133.9 3.64 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.41 1.069 . . . . 0.0 109.305 -172.906 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 52.4 p90 -135.25 161.52 35.14 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.484 1.115 . . . . 0.0 110.974 -172.428 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 94.2 mttt -123.89 155.32 38.3 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.383 1.052 . . . . 0.0 109.229 175.354 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 87.1 m -83.43 129.25 34.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 110.377 -175.549 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.659 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 96.3 m -68.65 147.69 98.01 Favored Pre-proline 0 C--N 1.326 -0.431 0 O-C-N 124.398 1.061 . . . . 0.0 108.354 -178.207 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.412 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 97.1 Cg_endo -76.28 154.1 36.35 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.479 1.778 . . . . 0.0 111.003 179.384 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -56.5 134.97 54.49 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.578 1.174 . . . . 0.0 110.299 179.703 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.97 -19.14 55.75 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.562 1.164 . . . . 0.0 111.066 179.747 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.412 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 70.9 mmtt -104.01 149.16 25.41 Favored 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.541 0.789 . . . . 0.0 109.33 176.504 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.5 t-20 -135.06 -50.1 0.75 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.391 1.057 . . . . 0.0 109.275 -168.06 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 48.1 mt -86.62 156.01 20.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.43 1.081 . . . . 0.0 109.267 -166.307 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 98.6 m -113.59 128.27 56.37 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.37 1.044 . . . . 0.0 108.323 177.084 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.489 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 36.8 p90 -121.62 159.67 26.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.449 1.093 . . . . 0.0 110.919 -176.613 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.411 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 14.9 ptpt -130.02 149.99 51.49 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.452 1.095 . . . . 0.0 109.368 171.321 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 76.7 mtm -115.55 134.35 55.15 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.551 1.157 . . . . 0.0 111.02 -177.049 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.402 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 92.8 m-85 -111.02 168.91 9.13 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.564 1.165 . . . . 0.0 111.066 174.63 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.407 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.0 mtt -117.13 142.18 47.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.481 1.113 . . . . 0.0 111.071 164.9 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 91.5 mmm -47.77 -29.55 3.23 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.475 1.11 . . . . 0.0 111.004 -172.824 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.3 t -64.66 -66.56 0.53 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 110.054 173.384 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 63.1 t0 -96.61 83.68 3.53 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.43 1.081 . . . . 0.0 109.333 -175.678 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.503 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.51 -20.02 51.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 109.317 175.382 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.1 m -72.2 -45.03 62.02 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.417 1.073 . . . . 0.0 110.375 -172.5 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 39.8 mm -125.24 126.1 25.17 Favored Pre-proline 0 C--N 1.326 -0.429 0 O-C-N 124.423 1.077 . . . . 0.0 109.354 -174.719 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 33' ' ' PRO . . . . . 0.411 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 74.2 Cg_endo -71.34 158.88 53.29 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.516 1.798 . . . . 0.0 110.973 177.941 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 22.5 m -111.07 -33.38 2.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.479 1.112 . . . . 0.0 109.254 -166.406 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 25.4 mtpt -149.22 147.79 28.82 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.493 1.121 . . . . 0.0 109.34 -179.914 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 36' ' ' ARG . . . . . 0.461 ' HD3' ' N ' ' A' ' 36' ' ' ARG . 1.3 mpp_? -135.01 170.54 15.74 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.434 1.084 . . . . 0.0 110.245 175.188 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 177.85 -165.89 35.77 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.549 1.156 . . . . 0.0 111.038 -179.66 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 38' ' ' CYS . . . . . 0.72 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 73.3 m -108.8 150.93 26.93 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 108.31 -0.996 . . . . 0.0 108.31 -175.37 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.47 HD13 ' HD3' ' A' ' 43' ' ' PRO . 14.1 tt -159.93 161.82 1.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.115 . . . . 0.0 109.211 169.847 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.9 p-10 -89.21 -47.23 8.21 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.483 1.114 . . . . 0.0 109.327 179.699 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 66.1 t -113.64 128.04 70.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 109.226 -178.281 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 49.0 t -69.78 122.78 87.0 Favored Pre-proline 0 C--N 1.324 -0.52 0 O-C-N 124.401 1.063 . . . . 0.0 108.276 -172.615 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 43' ' ' PRO . . . . . 0.47 ' HD3' HD13 ' A' ' 39' ' ' ILE . 55.2 Cg_endo -70.83 138.21 33.95 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.387 1.73 . . . . 0.0 111.013 -178.855 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.9 158.13 36.13 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.459 1.1 . . . . 0.0 109.262 -179.337 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 93.8 m-20 -73.31 142.14 47.14 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 0.0 109.342 -174.225 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 90.4 p -109.61 176.91 4.9 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.117 . . . . 0.0 110.001 179.729 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.3 mt -76.11 -25.92 55.89 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.519 1.137 . . . . 0.0 109.261 -176.266 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.3 mt -96.97 -48.89 5.24 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.412 1.07 . . . . 0.0 109.276 -172.624 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 28.4 m -125.01 148.02 29.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.476 1.11 . . . . 0.0 109.332 -174.559 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 50' ' ' LYS . . . . . 0.402 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.6 tttt -107.79 145.48 33.5 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.533 1.145 . . . . 0.0 109.336 179.742 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.2 m-85 -117.13 126.51 52.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.454 1.096 . . . . 0.0 110.953 -177.235 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 60.3 t -125.56 128.32 72.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.669 1.23 . . . . 0.0 109.356 172.128 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 53' ' ' CYS . . . . . 0.489 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 11.7 m -117.81 161.63 19.41 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.484 1.115 . . . . 0.0 108.378 -177.939 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.8 p -160.02 149.8 18.13 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.463 1.102 . . . . 0.0 108.265 176.025 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.6 p-10 -105.87 31.92 4.72 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.564 1.165 . . . . 0.0 109.376 -158.571 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 56' ' ' THR . . . . . 0.403 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 71.6 p -135.11 172.56 12.84 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.422 1.076 . . . . 0.0 110.367 177.746 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 49.8 m-20 -76.93 136.83 38.81 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.465 1.103 . . . . 0.0 109.293 -172.437 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 74.5 mtm180 52.87 30.86 9.76 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.52 1.137 . . . . 0.0 110.318 171.48 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.403 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 25.9 p -84.63 -26.7 27.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.574 1.171 . . . . 0.0 108.354 -173.186 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 60' ' ' ASN . . . . . 0.686 ' OXT' ' OD1' ' A' ' 60' ' ' ASN . 51.4 p30 . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.603 1.19 . . . . 0.0 109.324 -179.852 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 71.1 mtm . . . . . 0 N--CA 1.453 -0.275 0 CA-C-O 120.455 0.169 . . . . 0.0 110.91 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' LEU . . . . . 0.49 HD12 ' HA ' ' A' ' 19' ' ' ASN . 92.2 mt -70.12 176.93 3.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.54 1.15 . . . . 0.0 109.375 -176.661 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 43.0 mttp -141.38 140.44 33.69 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.478 1.111 . . . . 0.0 109.293 -174.154 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.646 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 71.5 m -127.82 160.88 30.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.517 1.136 . . . . 0.0 108.272 175.786 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 4' ' ' ASN . . . . . 0.524 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 97.4 m-20 -81.76 160.77 23.51 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.377 1.048 . . . . 0.0 109.335 -169.762 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 70.3 mmtt -136.34 -84.62 0.36 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.518 1.136 . . . . 0.0 109.338 176.428 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.607 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 51.9 tp -89.59 135.45 33.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.6 1.188 . . . . 0.0 109.189 179.487 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.542 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 33.3 m -61.14 153.43 67.1 Favored Pre-proline 0 C--N 1.326 -0.436 0 O-C-N 124.437 1.085 . . . . 0.0 109.317 176.196 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.542 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 91.2 Cg_endo -84.4 -44.2 0.39 Allowed 'Cis proline' 0 C--N 1.359 1.114 0 C-N-CA 120.955 -2.519 . . . . 0.0 110.963 2.694 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.447 ' O ' ' C ' ' A' ' 10' ' ' ALA . 49.3 mm -114.47 -22.3 4.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 109.2 -164.85 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.607 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -40.43 133.85 1.81 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.458 1.099 . . . . 0.0 109.356 -170.839 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 41.7 p90 -141.11 160.31 40.37 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.451 1.095 . . . . 0.0 110.983 -172.1 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 95.0 mttt -127.3 158.56 36.89 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.455 1.097 . . . . 0.0 109.302 179.152 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 90.5 m -82.46 130.26 35.07 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.602 1.189 . . . . 0.0 110.385 -177.515 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.646 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 92.7 m -69.31 150.79 97.11 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 0.0 108.22 -175.601 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.411 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 92.3 Cg_endo -71.21 155.83 60.25 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.456 1.766 . . . . 0.0 110.894 174.582 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.49 132.97 54.75 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.552 1.158 . . . . 0.0 110.463 -179.464 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 96.97 -16.86 60.26 Favored Glycine 0 CA--C 1.528 0.884 0 O-C-N 124.489 1.118 . . . . 0.0 110.957 176.715 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.42 ' N ' ' CD ' ' A' ' 18' ' ' LYS . 2.9 mptp? -94.16 148.21 22.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.424 0.72 . . . . 0.0 109.249 176.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 19' ' ' ASN . . . . . 0.49 ' HA ' HD12 ' A' ' 1' ' ' LEU . 19.2 t-20 -135.9 -47.28 0.66 Allowed 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.503 1.127 . . . . 0.0 109.239 -169.105 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 43.6 mt -86.9 154.32 20.93 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.572 1.17 . . . . 0.0 109.287 -167.17 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.494 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 96.9 m -111.03 128.31 55.82 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.523 1.14 . . . . 0.0 108.298 175.921 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.451 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 28.6 p90 -122.62 159.26 28.22 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.519 1.137 . . . . 0.0 111.038 -176.063 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.4 ' HE3' ' HA ' ' A' ' 60' ' ' ASN . 17.9 ptpt -134.01 145.27 49.31 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.459 1.099 . . . . 0.0 109.313 171.685 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 77.1 mtm -109.27 138.77 45.12 Favored 'General case' 0 C--N 1.327 -0.413 0 O-C-N 124.447 1.092 . . . . 0.0 110.945 -179.101 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.442 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 78.5 m-85 -113.33 170.69 8.04 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.468 1.105 . . . . 0.0 110.98 173.361 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 65.6 mtt -117.36 146.54 43.32 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.388 1.055 . . . . 0.0 111.075 170.698 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 93.2 mmm -53.85 -22.73 10.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.408 1.068 . . . . 0.0 111.023 175.896 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 46.7 t -68.59 -69.04 0.35 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 109.965 168.99 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 67.4 t0 -104.69 92.34 4.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.406 1.066 . . . . 0.0 109.282 -174.442 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 2.5 mm? -79.76 -28.55 40.4 Favored 'General case' 0 C--N 1.327 -0.4 0 O-C-N 124.54 1.15 . . . . 0.0 109.305 175.534 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 98.0 m -67.06 -41.8 85.81 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.368 1.043 . . . . 0.0 110.345 -169.893 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 37.9 mm -125.13 126.51 25.19 Favored Pre-proline 0 C--N 1.322 -0.588 0 O-C-N 124.43 1.081 . . . . 0.0 109.346 -174.497 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 60.5 Cg_endo -70.25 158.26 56.86 Favored 'Trans proline' 0 C--N 1.361 1.193 0 O-C-N 124.442 1.759 . . . . 0.0 111.038 178.723 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 25.1 m -114.2 -30.03 2.16 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.409 0 O-C-N 124.525 1.141 . . . . 0.0 109.236 -165.328 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 38.0 mtpt -145.32 146.59 31.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 109.325 -178.125 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.4 mpp_? -138.5 154.46 48.8 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.394 1.059 . . . . 0.0 110.403 177.082 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -173.35 -173.69 39.84 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.528 1.142 . . . . 0.0 111.016 -175.008 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 38' ' ' CYS . . . . . 0.614 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 35.6 m -105.86 154.79 20.06 Favored 'General case' 0 C--N 1.325 -0.494 0 N-CA-C 108.355 -0.98 . . . . 0.0 108.355 178.66 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.479 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.4 tt -159.15 161.74 1.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.441 1.088 . . . . 0.0 109.28 169.765 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 24.2 p-10 -88.78 -47.79 7.96 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.607 1.192 . . . . 0.0 109.272 -179.292 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.4 t -114.3 128.96 71.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.587 1.179 . . . . 0.0 109.258 -178.761 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.8 t -69.79 121.18 81.77 Favored Pre-proline 0 C--N 1.324 -0.52 0 O-C-N 124.524 1.14 . . . . 0.0 108.268 -173.555 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 43' ' ' PRO . . . . . 0.479 ' HD3' HD13 ' A' ' 39' ' ' ILE . 56.4 Cg_endo -71.39 139.51 34.91 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.537 1.809 . . . . 0.0 110.979 -179.201 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.47 160.02 33.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.395 1.06 . . . . 0.0 109.361 178.773 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.9 m-20 -72.04 143.35 49.15 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.598 1.186 . . . . 0.0 109.379 -174.357 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 94.1 p -108.54 174.6 5.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.444 1.09 . . . . 0.0 110.019 177.41 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -75.95 -25.05 55.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.446 1.091 . . . . 0.0 109.315 -177.527 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.3 mt -94.92 -50.93 4.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.132 . . . . 0.0 109.24 -172.897 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.4 m -125.01 147.23 29.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.431 1.082 . . . . 0.0 109.353 -175.024 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 50' ' ' LYS . . . . . 0.442 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 87.0 tttt -101.39 144.7 29.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.575 1.172 . . . . 0.0 109.365 179.324 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 96.8 m-85 -115.79 125.07 52.25 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 0.0 110.976 -178.354 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 57.6 t -125.14 129.8 73.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.549 1.155 . . . . 0.0 109.405 172.215 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 53' ' ' CYS . . . . . 0.451 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 6.5 m -119.16 162.22 19.01 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.564 1.165 . . . . 0.0 108.328 -179.694 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.9 p -160.05 149.93 18.19 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.382 1.051 . . . . 0.0 108.332 174.908 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.5 p-10 -105.01 36.1 2.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.542 1.152 . . . . 0.0 109.368 -157.516 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 56' ' ' THR . . . . . 0.445 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 35.8 p -138.29 169.99 16.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.121 . . . . 0.0 110.452 174.22 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 42.0 m-20 -78.52 140.33 38.56 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.631 1.207 . . . . 0.0 109.408 -171.286 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 29.7 mtt180 50.96 31.8 6.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 110.342 176.276 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.494 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 31.3 p -80.88 -27.64 36.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.423 1.077 . . . . 0.0 108.35 -174.055 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 60' ' ' ASN . . . . . 0.524 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 41.7 p30 . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.585 1.178 . . . . 0.0 109.215 178.66 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 0' ' ' MET . . . . . 0.452 ' HG3' ' HA ' ' A' ' 16' ' ' GLU . 97.0 mmm . . . . . 0 N--CA 1.452 -0.365 0 CA-C-O 120.483 0.183 . . . . 0.0 111.009 . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 1' ' ' LEU . . . . . 0.453 HD12 ' HA ' ' A' ' 19' ' ' ASN . 85.8 mt -70.25 179.87 2.25 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.455 1.097 . . . . 0.0 109.33 179.165 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 50.0 mttp -132.38 140.09 48.35 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.515 1.134 . . . . 0.0 109.242 -174.084 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.635 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 78.0 m -123.1 158.4 30.75 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.387 1.054 . . . . 0.0 108.216 173.297 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 4' ' ' ASN . . . . . 0.613 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 97.0 m-20 -84.23 158.89 21.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.565 1.166 . . . . 0.0 109.392 -176.568 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 63.4 mmtt -136.15 -85.0 0.36 Allowed 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.54 1.15 . . . . 0.0 109.413 178.664 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.629 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 52.5 tp -90.81 134.87 34.11 Favored 'General case' 0 C--N 1.327 -0.404 0 O-C-N 124.466 1.104 . . . . 0.0 109.303 179.675 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.544 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.2 m -61.28 153.6 67.27 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.463 1.102 . . . . 0.0 109.234 176.53 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.544 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 87.8 Cg_endo -84.42 -42.06 0.55 Allowed 'Cis proline' 0 C--N 1.36 1.181 0 C-N-CA 120.99 -2.504 . . . . 0.0 111.026 2.539 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.438 ' O ' ' C ' ' A' ' 10' ' ' ALA . 51.0 mm -115.46 -22.6 4.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.466 1.104 . . . . 0.0 109.365 -164.972 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.629 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -41.1 133.43 2.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.147 . . . . 0.0 109.298 -170.451 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 49.0 p90 -140.75 161.59 37.42 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.434 1.084 . . . . 0.0 110.933 -172.232 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 95.8 mttt -128.39 157.4 41.14 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.623 1.202 . . . . 0.0 109.278 177.91 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 92.9 m -82.74 128.77 34.69 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.508 1.13 . . . . 0.0 110.386 -176.941 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.617 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 87.2 m -69.18 149.69 97.51 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 108.273 -177.064 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 81.5 Cg_endo -71.16 156.06 60.11 Favored 'Trans proline' 0 C--N 1.359 1.109 0 O-C-N 124.646 1.866 . . . . 0.0 110.907 175.249 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' GLU . . . . . 0.452 ' HA ' ' HG3' ' A' ' 0' ' ' MET . 88.9 tt0 -57.37 135.25 56.52 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.512 1.133 . . . . 0.0 110.272 178.887 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 98.0 -21.44 46.04 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.477 1.111 . . . . 0.0 111.068 177.527 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.758 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -91.78 154.73 18.74 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.544 0.791 . . . . 0.0 109.288 176.924 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 19' ' ' ASN . . . . . 0.453 ' HA ' HD12 ' A' ' 1' ' ' LEU . 18.0 t-20 -150.1 -34.74 0.17 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.646 1.216 . . . . 0.0 109.321 -167.487 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 25.9 mt -90.41 151.46 21.41 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 109.272 -176.532 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.474 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 79.7 m -113.8 127.91 56.2 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 108.284 173.252 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.497 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 31.1 p90 -120.96 160.11 24.2 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.496 1.123 . . . . 0.0 110.957 -175.709 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.405 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 14.4 ptpt -133.85 148.2 51.26 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.519 1.137 . . . . 0.0 109.34 172.018 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 78.3 mtm -112.04 137.19 50.41 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.365 1.04 . . . . 0.0 111.014 -178.304 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.401 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 77.4 m-85 -112.48 170.03 8.46 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.391 1.057 . . . . 0.0 111.01 173.084 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.42 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.9 mtt -115.7 141.66 47.78 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 0.0 111.01 164.622 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.7 mmm -49.23 -28.13 4.31 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.448 1.092 . . . . 0.0 111.049 -172.918 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.3 t -61.23 -76.31 0.06 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.578 1.173 . . . . 0.0 109.998 169.751 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 63.6 t0 -90.48 85.28 6.1 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.448 1.093 . . . . 0.0 109.309 -175.138 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.503 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -77.9 -20.57 52.65 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.466 1.104 . . . . 0.0 109.32 174.955 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.6 m -71.03 -44.03 66.69 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.466 1.103 . . . . 0.0 110.378 -172.116 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 37.5 mm -125.47 126.1 25.06 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 109.286 -174.296 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 33' ' ' PRO . . . . . 0.405 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 63.7 Cg_endo -71.09 159.53 52.0 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.513 1.796 . . . . 0.0 110.985 178.794 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 21.7 m -112.4 -30.1 2.27 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.558 0 O-C-N 124.512 1.132 . . . . 0.0 109.318 -166.899 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 33.2 mtpt -148.24 149.27 31.59 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.514 1.134 . . . . 0.0 109.246 179.879 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 36' ' ' ARG . . . . . 0.4 ' HD3' ' N ' ' A' ' 36' ' ' ARG . 1.5 mpp_? -138.54 158.27 44.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.544 1.152 . . . . 0.0 110.326 176.301 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -173.53 -171.54 38.16 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.68 1.238 . . . . 0.0 111.001 -176.061 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 38' ' ' CYS . . . . . 0.635 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 57.5 m -108.49 153.13 23.78 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.359 -0.978 . . . . 0.0 108.359 -178.112 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.488 HD13 ' HD3' ' A' ' 43' ' ' PRO . 12.8 tt -160.03 162.51 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.424 1.077 . . . . 0.0 109.339 171.193 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 24.9 p-10 -89.75 -47.6 7.81 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.507 1.129 . . . . 0.0 109.296 178.888 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 66.3 t -113.56 127.41 70.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.524 1.14 . . . . 0.0 109.394 -177.828 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.9 t -69.91 122.27 85.47 Favored Pre-proline 0 C--N 1.324 -0.543 0 O-C-N 124.466 1.104 . . . . 0.0 108.314 -172.918 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 43' ' ' PRO . . . . . 0.488 ' HD3' HD13 ' A' ' 39' ' ' ILE . 55.6 Cg_endo -70.79 139.33 36.42 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.576 1.829 . . . . 0.0 110.995 -179.62 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.69 159.9 33.61 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.442 1.089 . . . . 0.0 109.208 -179.88 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.7 m-20 -72.86 143.64 47.72 Favored 'General case' 0 C--N 1.328 -0.368 0 O-C-N 124.488 1.118 . . . . 0.0 109.346 -174.714 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 92.4 p -109.32 176.06 5.22 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.457 1.098 . . . . 0.0 109.955 177.283 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.14 -25.64 55.52 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.604 1.19 . . . . 0.0 109.265 -176.415 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.0 mt -96.83 -49.15 5.17 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.607 1.192 . . . . 0.0 109.287 -172.294 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.3 m -124.97 146.79 30.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.466 1.104 . . . . 0.0 109.378 -174.971 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 50' ' ' LYS . . . . . 0.401 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.7 tttt -103.69 145.01 30.7 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.507 1.129 . . . . 0.0 109.353 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 96.9 m-85 -116.31 124.94 51.39 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.459 1.099 . . . . 0.0 110.968 -177.995 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 61.5 t -125.01 129.75 73.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.549 1.156 . . . . 0.0 109.348 173.373 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 53' ' ' CYS . . . . . 0.497 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 6.1 m -120.21 162.44 19.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.534 1.146 . . . . 0.0 108.18 -179.503 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.3 p -157.24 149.64 22.99 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.601 1.188 . . . . 0.0 108.25 173.49 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.0 p-10 -104.98 33.52 3.6 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.564 1.165 . . . . 0.0 109.236 -157.079 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 56' ' ' THR . . . . . 0.409 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 74.4 p -135.14 172.21 13.34 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.458 1.098 . . . . 0.0 110.37 174.125 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 39.5 m-20 -74.91 137.37 41.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 109.174 -173.754 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 53.8 mtm180 52.69 31.23 9.95 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.492 1.12 . . . . 0.0 110.303 170.356 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.474 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 28.1 p -84.0 -22.59 31.31 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.441 1.088 . . . . 0.0 108.244 -173.164 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 60' ' ' ASN . . . . . 0.613 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 51.3 p30 . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.578 1.173 . . . . 0.0 109.338 176.7 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 64.8 mtm . . . . . 0 N--CA 1.452 -0.357 0 CA-C-O 120.483 0.183 . . . . 0.0 111.016 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' LEU . . . . . 0.456 HD12 ' HA ' ' A' ' 19' ' ' ASN . 75.4 mt -72.29 177.64 4.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.545 1.153 . . . . 0.0 109.244 -174.145 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.405 ' O ' ' SG ' ' A' ' 21' ' ' CYS . 30.2 mmtp -130.23 141.24 50.65 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.542 1.151 . . . . 0.0 109.26 -178.452 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.656 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 74.7 m -126.76 154.65 43.93 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.497 1.123 . . . . 0.0 108.366 171.193 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 4' ' ' ASN . . . . . 0.419 ' HB3' HH11 ' A' ' 36' ' ' ARG . 91.2 m-20 -80.02 154.17 28.35 Favored 'General case' 0 C--N 1.327 -0.373 0 O-C-N 124.434 1.084 . . . . 0.0 109.219 -175.059 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 24.6 mmmt -139.08 -83.19 0.28 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.345 -177.808 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.599 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 56.5 tp -89.02 133.47 34.33 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.517 1.135 . . . . 0.0 109.332 -179.458 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.526 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.4 m -63.4 152.98 83.98 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 0.0 109.314 177.543 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.526 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 89.9 Cg_endo -84.13 -41.33 0.64 Allowed 'Cis proline' 0 C--N 1.361 1.227 0 C-N-CA 120.958 -2.518 . . . . 0.0 111.133 2.228 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.426 ' O ' ' C ' ' A' ' 10' ' ' ALA . 51.1 mm -115.43 -22.87 4.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.566 1.166 . . . . 0.0 109.26 -166.533 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.599 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -41.48 134.81 2.23 Favored 'General case' 0 C--N 1.322 -0.591 0 O-C-N 124.64 1.213 . . . . 0.0 109.213 -170.204 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 48.6 p90 -138.1 161.48 36.67 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.583 1.177 . . . . 0.0 111.033 -172.241 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 94.0 mttt -126.07 157.83 36.97 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.497 1.123 . . . . 0.0 109.274 179.193 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 87.0 m -81.67 129.89 34.86 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.569 1.168 . . . . 0.0 110.459 -179.222 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.651 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 90.1 m -69.05 146.34 97.13 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.453 1.096 . . . . 0.0 108.305 -175.949 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.4 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 87.6 Cg_endo -75.94 156.05 38.78 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.448 1.762 . . . . 0.0 110.894 177.668 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -56.94 134.5 55.64 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.392 1.058 . . . . 0.0 110.43 -176.966 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 96.05 -11.8 67.38 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.462 1.101 . . . . 0.0 110.958 176.067 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.4 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 70.5 mmtt -103.7 148.48 26.0 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.49 0.759 . . . . 0.0 109.224 176.269 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 19' ' ' ASN . . . . . 0.456 ' HA ' HD12 ' A' ' 1' ' ' LEU . 20.3 t-20 -135.07 -50.79 0.76 Allowed 'General case' 0 C--N 1.327 -0.401 0 O-C-N 124.46 1.1 . . . . 0.0 109.246 -168.839 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 39.8 mt -85.89 155.52 20.91 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.618 1.199 . . . . 0.0 109.263 -166.923 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.508 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 90.6 m -111.9 126.31 54.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 0.0 108.287 177.643 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.493 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 31.3 p90 -121.16 159.12 26.49 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.458 1.098 . . . . 0.0 110.867 -176.34 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.408 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 15.1 ptpt -132.2 149.83 52.29 Favored 'General case' 0 C--N 1.327 -0.383 0 O-C-N 124.417 1.073 . . . . 0.0 109.197 173.472 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 77.9 mtm -115.18 134.6 55.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 111.039 -177.64 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.411 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 78.0 m-85 -110.75 169.91 8.44 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.558 1.161 . . . . 0.0 111.029 173.363 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.402 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.2 mtt -114.22 142.5 46.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.33 1.019 . . . . 0.0 110.961 163.045 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 90.0 mmm -48.74 -28.36 3.57 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.956 -173.022 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.2 t -62.36 -76.66 0.06 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.479 1.112 . . . . 0.0 109.93 170.005 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 61.2 t0 -87.81 83.4 7.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 0.0 109.24 -174.923 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.492 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -77.66 -20.19 54.15 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.477 1.111 . . . . 0.0 109.364 174.691 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 93.0 m -71.3 -44.93 64.23 Favored 'General case' 0 C--N 1.323 -0.561 0 O-C-N 124.609 1.193 . . . . 0.0 110.452 -172.459 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 36.6 mm -125.74 126.43 24.92 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.581 1.175 . . . . 0.0 109.216 -174.962 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 33' ' ' PRO . . . . . 0.408 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 68.2 Cg_endo -71.22 159.54 51.67 Favored 'Trans proline' 0 C--N 1.362 1.24 0 O-C-N 124.462 1.769 . . . . 0.0 110.963 178.31 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 23.2 m -112.06 -33.13 2.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.461 1.1 . . . . 0.0 109.29 -166.438 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 35.6 mtpt -149.46 146.75 27.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.389 1.056 . . . . 0.0 109.209 179.388 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 36' ' ' ARG . . . . . 0.419 HH11 ' HB3' ' A' ' 4' ' ' ASN . 0.4 OUTLIER -133.81 171.55 14.0 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 110.329 176.061 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 179.0 -169.44 40.8 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.577 1.173 . . . . 0.0 110.935 -179.716 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 38' ' ' CYS . . . . . 0.656 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 83.9 m -104.48 151.57 23.4 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 108.358 -0.978 . . . . 0.0 108.358 -179.374 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.459 HD13 ' HD3' ' A' ' 43' ' ' PRO . 14.0 tt -159.6 161.54 1.51 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.583 1.177 . . . . 0.0 109.272 169.096 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 24.6 p-10 -89.25 -47.46 8.04 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.334 1.021 . . . . 0.0 109.287 179.783 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 67.9 t -112.92 127.71 70.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.11 . . . . 0.0 109.254 -177.448 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.9 t -69.82 121.4 82.52 Favored Pre-proline 0 C--N 1.326 -0.43 0 O-C-N 124.485 1.116 . . . . 0.0 108.284 -172.929 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 43' ' ' PRO . . . . . 0.459 ' HD3' HD13 ' A' ' 39' ' ' ILE . 50.3 Cg_endo -70.06 138.15 36.21 Favored 'Trans proline' 0 C--N 1.358 1.073 0 O-C-N 124.465 1.771 . . . . 0.0 110.971 -179.356 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.49 159.13 34.84 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.519 1.137 . . . . 0.0 109.379 179.479 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.7 m-20 -72.28 142.27 48.89 Favored 'General case' 0 C--N 1.323 -0.565 0 O-C-N 124.447 1.092 . . . . 0.0 109.472 -174.295 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 92.4 p -108.65 175.58 5.42 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.373 1.045 . . . . 0.0 110.022 177.719 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.1 mt -75.57 -24.8 56.67 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.579 1.174 . . . . 0.0 109.354 -176.505 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.1 mt -97.17 -49.57 4.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.618 1.199 . . . . 0.0 109.406 -172.577 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.1 m -124.96 146.51 30.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.444 1.09 . . . . 0.0 109.267 -174.34 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 50' ' ' LYS . . . . . 0.411 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 87.0 tttt -103.66 145.49 29.98 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.449 1.093 . . . . 0.0 109.313 179.701 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 97.5 m-85 -117.12 125.59 51.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.439 1.087 . . . . 0.0 110.961 -177.832 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 60.3 t -125.48 131.13 72.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.54 0 O-C-N 124.542 1.151 . . . . 0.0 109.347 172.333 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 53' ' ' CYS . . . . . 0.493 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 8.1 m -120.4 161.58 20.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.136 . . . . 0.0 108.382 -178.78 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.5 p -158.23 149.56 21.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.117 . . . . 0.0 108.416 174.729 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 48.4 p-10 -105.07 35.17 2.9 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.538 1.149 . . . . 0.0 109.278 -159.127 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 63.1 p -135.19 171.56 14.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.546 1.154 . . . . 0.0 110.324 173.198 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 49.5 m-20 -76.22 135.73 39.7 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.543 1.152 . . . . 0.0 109.315 -171.935 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 75.6 mtm180 52.76 31.97 11.38 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.575 1.172 . . . . 0.0 110.28 172.095 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.508 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 28.4 p -84.23 -24.97 29.8 Favored 'General case' 0 C--N 1.326 -0.413 0 O-C-N 124.348 1.03 . . . . 0.0 108.305 -173.951 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 60' ' ' ASN . . . . . 0.634 ' OXT' ' OD1' ' A' ' 60' ' ' ASN . 48.4 p30 . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.442 1.088 . . . . 0.0 109.278 -177.928 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 4.7 mpp? . . . . . 0 N--CA 1.452 -0.328 0 CA-C-O 120.46 0.171 . . . . 0.0 111.005 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' LEU . . . . . 0.407 HD12 ' HA ' ' A' ' 19' ' ' ASN . 88.8 mt -78.76 -178.91 6.21 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.586 1.179 . . . . 0.0 109.314 -173.273 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 92.7 mttt -129.77 137.16 50.38 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.523 1.139 . . . . 0.0 109.291 -177.981 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.585 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 80.3 m -124.64 154.34 40.89 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.586 1.179 . . . . 0.0 108.322 174.63 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 4' ' ' ASN . . . . . 0.564 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 98.4 m-20 -80.78 160.43 24.87 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.483 1.114 . . . . 0.0 109.299 -173.095 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 38.1 ttpt -137.69 -84.34 0.31 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.568 1.167 . . . . 0.0 109.347 178.029 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.59 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 91.7 mt -99.76 150.49 22.27 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.502 1.126 . . . . 0.0 109.297 179.174 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.528 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 34.5 m -71.18 154.13 94.04 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.121 . . . . 0.0 109.279 175.176 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.528 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 98.4 Cg_endo -84.1 -42.21 0.56 Allowed 'Cis proline' 0 C--N 1.359 1.114 0 C-N-CA 121.065 -2.473 . . . . 0.0 110.989 1.213 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 51.1 mm -115.57 -16.21 9.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.43 0 O-C-N 124.427 1.079 . . . . 0.0 109.202 -166.166 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.59 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -42.84 131.72 4.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.453 1.095 . . . . 0.0 109.326 -173.696 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 51.7 p90 -138.83 163.59 31.85 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.523 1.139 . . . . 0.0 110.969 -173.593 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 53.3 mtpt -112.98 149.63 33.0 Favored 'General case' 0 C--N 1.323 -0.557 0 O-C-N 124.533 1.145 . . . . 0.0 109.323 172.153 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 97.1 m -84.69 122.59 29.31 Favored 'General case' 0 N--CA 1.451 -0.412 0 O-C-N 124.465 1.103 . . . . 0.0 110.346 175.613 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.585 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 82.5 m -69.3 140.22 90.23 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 108.22 -173.291 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.405 ' CG ' ' HD2' ' A' ' 18' ' ' LYS . 94.7 Cg_endo -75.71 155.05 39.62 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.628 1.857 . . . . 0.0 111.008 173.865 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -57.04 135.61 56.31 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.445 1.09 . . . . 0.0 110.295 175.941 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 102.35 -22.49 37.49 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.479 1.112 . . . . 0.0 110.94 -178.969 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.405 ' HD2' ' CG ' ' A' ' 15' ' ' PRO . 84.0 mttt -99.95 154.75 18.13 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.481 0.753 . . . . 0.0 109.341 173.774 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 19' ' ' ASN . . . . . 0.407 ' HA ' HD12 ' A' ' 1' ' ' LEU . 18.7 t-20 -154.98 -30.1 0.1 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.531 1.145 . . . . 0.0 109.446 -168.927 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 45.2 mt -90.84 152.19 20.86 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.481 1.113 . . . . 0.0 109.297 -177.155 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.53 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 92.5 m -114.68 133.16 56.08 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.676 1.235 . . . . 0.0 108.268 173.302 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.423 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 20.8 p90 -120.94 155.72 33.63 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.458 1.098 . . . . 0.0 111.046 -174.673 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 15.9 ptpt -132.75 147.33 52.32 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.373 1.046 . . . . 0.0 109.242 168.137 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 84.9 mtp -113.44 138.75 49.64 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.575 1.172 . . . . 0.0 110.985 -177.492 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.421 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 95.5 m-85 -115.68 166.6 11.75 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.589 1.181 . . . . 0.0 110.917 174.083 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.419 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.8 mtt -116.25 142.11 47.26 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.419 1.074 . . . . 0.0 110.956 165.146 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.6 mmm -47.5 -29.93 3.11 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.446 1.091 . . . . 0.0 111.0 -172.835 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.2 t -62.48 -76.21 0.06 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 110.021 170.552 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 62.2 t0 -88.12 83.95 6.95 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.569 1.168 . . . . 0.0 109.23 -174.494 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.449 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.12 -20.05 52.89 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.625 1.203 . . . . 0.0 109.21 174.561 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.0 m -72.03 -45.13 62.03 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.477 1.11 . . . . 0.0 110.415 -171.547 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 39.2 mm -125.36 125.07 25.17 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.537 1.148 . . . . 0.0 109.377 -174.557 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 71.4 Cg_endo -71.95 157.19 55.25 Favored 'Trans proline' 0 C--N 1.358 1.068 0 O-C-N 124.502 1.79 . . . . 0.0 110.832 178.466 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 34.7 m -117.11 -21.96 4.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.469 1.106 . . . . 0.0 109.361 -165.179 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 46.4 mtpt -141.35 138.44 33.07 Favored 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.441 1.088 . . . . 0.0 109.236 -179.845 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -139.98 151.29 45.39 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.566 1.166 . . . . 0.0 110.215 175.078 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -179.38 -164.89 32.66 Favored Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.607 1.192 . . . . 0.0 110.929 -178.185 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 38' ' ' CYS . . . . . 0.559 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 40.0 m -101.75 154.8 18.57 Favored 'General case' 0 C--N 1.326 -0.422 0 N-CA-C 108.305 -0.998 . . . . 0.0 108.305 -177.306 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.52 HD13 ' HD3' ' A' ' 43' ' ' PRO . 12.2 tt -159.8 161.27 1.55 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.326 168.543 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 23.3 p-10 -90.04 -50.44 6.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.565 1.166 . . . . 0.0 109.382 178.688 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.3 t -115.32 127.76 72.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.531 1.144 . . . . 0.0 109.371 -176.896 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.9 t -70.11 124.08 90.04 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.389 1.056 . . . . 0.0 108.314 -175.978 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 43' ' ' PRO . . . . . 0.52 ' HD3' HD13 ' A' ' 39' ' ' ILE . 73.6 Cg_endo -77.42 143.3 21.81 Favored 'Trans proline' 0 C--N 1.361 1.231 0 O-C-N 124.423 1.749 . . . . 0.0 111.046 -178.178 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -68.97 158.79 34.0 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.451 1.094 . . . . 0.0 109.251 179.91 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 94.8 m-20 -74.6 145.45 43.3 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.595 1.185 . . . . 0.0 109.313 -173.83 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 86.5 p -109.98 176.65 4.98 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.47 1.106 . . . . 0.0 109.969 177.784 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.29 -27.22 56.53 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.464 1.103 . . . . 0.0 109.312 -176.38 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.8 mt -95.48 -48.3 5.9 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.429 1.081 . . . . 0.0 109.25 -172.137 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 28.7 m -124.54 146.6 29.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.147 . . . . 0.0 109.37 -175.793 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 50' ' ' LYS . . . . . 0.421 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.7 tttt -103.83 145.04 30.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.266 178.109 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 97.8 m-85 -116.3 127.43 54.7 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.508 1.13 . . . . 0.0 110.891 -178.158 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 52' ' ' VAL . . . . . 0.423 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 61.5 t -124.56 133.71 68.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.462 1.101 . . . . 0.0 109.303 172.589 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 7.5 m -121.42 162.93 19.56 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.462 1.101 . . . . 0.0 108.365 176.726 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.4 p -160.03 149.92 18.22 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.121 . . . . 0.0 108.312 173.551 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.8 p-10 -104.86 32.04 4.41 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.504 1.128 . . . . 0.0 109.367 -156.57 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 56' ' ' THR . . . . . 0.411 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 74.6 p -135.18 173.02 12.19 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.519 1.137 . . . . 0.0 110.331 175.762 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 41.1 m-20 -75.97 136.78 40.02 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.415 1.072 . . . . 0.0 109.331 -171.995 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 76.7 mtm180 50.03 32.35 5.67 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.448 1.093 . . . . 0.0 110.256 172.311 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.53 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 27.4 p -82.44 -21.78 35.53 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.522 1.139 . . . . 0.0 108.337 -175.027 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 60' ' ' ASN . . . . . 0.564 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 43.7 p30 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.392 1.058 . . . . 0.0 109.296 175.289 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 67.6 mtm . . . . . 0 N--CA 1.452 -0.331 0 CA-C-O 120.536 0.208 . . . . 0.0 110.977 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 5.7 mp -69.04 178.61 2.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.522 1.139 . . . . 0.0 109.37 -167.575 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 24.9 mmtp -124.75 141.22 52.26 Favored 'General case' 0 C--N 1.322 -0.599 0 O-C-N 124.538 1.149 . . . . 0.0 109.33 176.434 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.677 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 62.7 m -121.57 149.36 43.25 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.42 1.075 . . . . 0.0 108.325 176.507 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 4' ' ' ASN . . . . . 0.584 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 97.9 m-20 -80.88 148.79 29.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.454 1.096 . . . . 0.0 109.349 -176.422 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 26.8 mmmt -137.74 -83.78 0.32 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.268 -174.635 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.681 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 53.9 tp -85.72 135.2 33.85 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.413 1.071 . . . . 0.0 109.244 179.188 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.535 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.2 m -64.49 154.11 85.02 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.362 1.039 . . . . 0.0 109.287 178.139 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.535 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 96.0 Cg_endo -84.54 -42.73 0.49 Allowed 'Cis proline' 0 C--N 1.361 1.206 0 C-N-CA 120.943 -2.524 . . . . 0.0 110.955 1.462 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 50.9 mm -116.97 -15.53 9.3 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.555 0 O-C-N 124.493 1.121 . . . . 0.0 109.339 -166.48 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.681 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -44.27 134.45 4.96 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.458 1.099 . . . . 0.0 109.335 -173.431 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 52.1 p90 -136.65 161.95 34.5 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.476 1.11 . . . . 0.0 110.988 -175.759 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 97.0 mttt -123.33 154.49 38.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.57 1.169 . . . . 0.0 109.328 177.551 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 93.6 m -82.75 129.54 34.99 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.448 1.092 . . . . 0.0 110.352 -177.841 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.611 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 86.6 m -69.19 142.27 92.54 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 108.303 -175.432 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 88.0 Cg_endo -76.84 155.44 34.57 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.482 1.78 . . . . 0.0 110.905 177.901 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.31 135.93 56.52 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.498 1.123 . . . . 0.0 110.276 176.947 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 100.08 -28.01 17.64 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.528 1.143 . . . . 0.0 111.003 -176.932 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 83.4 mttt -100.39 155.42 17.82 Favored 'General case' 0 C--N 1.323 -0.562 0 O-C-N 124.539 0.788 . . . . 0.0 109.288 171.771 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 43.3 t30 -150.55 -34.56 0.16 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.548 1.155 . . . . 0.0 109.256 -172.371 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 49.8 mt -90.28 155.66 18.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.395 1.06 . . . . 0.0 109.427 -171.561 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 88.4 m -111.75 127.92 55.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.397 1.061 . . . . 0.0 108.236 175.559 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.425 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 20.0 p90 -116.01 155.65 27.7 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.549 1.156 . . . . 0.0 111.012 -177.427 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.463 ' HE3' ' HA ' ' A' ' 60' ' ' ASN . 17.8 ptpt -135.15 144.85 47.28 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.411 1.069 . . . . 0.0 109.33 168.256 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 75.9 mtm -110.24 138.5 46.54 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.511 1.132 . . . . 0.0 111.015 -178.688 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 87.9 m-85 -113.28 168.37 9.79 Favored 'General case' 0 C--N 1.327 -0.4 0 O-C-N 124.424 1.077 . . . . 0.0 110.89 173.116 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 65.8 mtt -116.7 143.59 45.46 Favored 'General case' 0 C--N 1.328 -0.365 0 O-C-N 124.514 1.134 . . . . 0.0 110.952 163.359 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 27' ' ' MET . . . . . 0.404 ' HA ' HD11 ' A' ' 30' ' ' LEU . 92.7 mmm -49.44 -29.13 6.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.46 1.1 . . . . 0.0 111.028 -173.213 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.3 t -60.25 -76.95 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.601 1.188 . . . . 0.0 110.126 171.136 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 63.4 t0 -90.01 84.77 6.2 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.518 1.136 . . . . 0.0 109.322 -175.123 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.521 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -77.03 -21.51 54.46 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.406 1.066 . . . . 0.0 109.317 175.72 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 94.2 m -71.49 -44.27 65.03 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.57 1.169 . . . . 0.0 110.338 -171.884 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 36.2 mm -125.59 125.15 25.02 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.559 1.162 . . . . 0.0 109.209 -174.39 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 60.6 Cg_endo -70.75 160.44 49.4 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.611 1.848 . . . . 0.0 111.143 179.387 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 18.1 m -109.9 -31.74 2.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.531 0 O-C-N 124.394 1.059 . . . . 0.0 109.296 -166.074 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 36.1 mtpt -147.33 147.74 30.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.546 1.154 . . . . 0.0 109.395 -179.788 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 36' ' ' ARG . . . . . 0.43 ' HD3' ' N ' ' A' ' 36' ' ' ARG . 0.1 OUTLIER -134.53 170.75 15.3 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.477 1.111 . . . . 0.0 110.3 173.643 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 174.04 -167.27 39.68 Favored Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.485 1.115 . . . . 0.0 110.924 177.199 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 38' ' ' CYS . . . . . 0.677 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 63.8 m -100.05 152.86 19.73 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 108.267 -1.012 . . . . 0.0 108.267 178.067 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.497 HD13 ' HD3' ' A' ' 43' ' ' PRO . 10.6 tt -157.44 161.31 1.81 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.425 0 O-C-N 124.527 1.142 . . . . 0.0 109.211 171.119 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 23.5 p-10 -90.41 -51.26 5.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.547 1.154 . . . . 0.0 109.247 -179.651 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.2 t -114.9 127.95 72.23 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.406 0 O-C-N 124.447 1.092 . . . . 0.0 109.349 -177.304 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.9 t -70.63 121.22 83.02 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.13 . . . . 0.0 108.345 -176.298 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 43' ' ' PRO . . . . . 0.497 ' HD3' HD13 ' A' ' 39' ' ' ILE . 58.8 Cg_endo -74.78 142.62 28.81 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.526 1.803 . . . . 0.0 111.053 -177.961 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.64 159.6 33.13 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.487 1.117 . . . . 0.0 109.288 179.723 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.6 m-20 -74.61 145.24 43.45 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.123 . . . . 0.0 109.288 -173.22 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 96.1 p -109.65 177.34 4.76 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.464 1.102 . . . . 0.0 110.081 176.446 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 95.9 mt -75.53 -28.84 59.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.536 1.147 . . . . 0.0 109.303 -177.688 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 95.2 mt -93.54 -48.75 6.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.099 . . . . 0.0 109.392 -171.627 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 26.0 m -125.6 147.17 30.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 109.29 -174.975 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.8 tttt -106.42 144.24 33.38 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.457 1.098 . . . . 0.0 109.321 178.627 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 96.6 m-85 -116.86 127.73 54.56 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.429 1.081 . . . . 0.0 111.055 -177.851 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 52' ' ' VAL . . . . . 0.425 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 59.2 t -125.55 131.09 72.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.512 1.132 . . . . 0.0 109.225 174.508 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 53' ' ' CYS . . . . . 0.407 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 4.7 m -119.49 160.97 21.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.559 1.162 . . . . 0.0 108.359 178.414 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.4 p -160.97 147.05 14.71 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.498 1.124 . . . . 0.0 108.394 175.051 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 47.2 p-10 -105.72 35.96 2.7 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.373 1.046 . . . . 0.0 109.237 -161.177 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 56' ' ' THR . . . . . 0.405 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 46.2 p -134.71 170.11 16.32 Favored 'General case' 0 C--N 1.323 -0.576 0 O-C-N 124.555 1.159 . . . . 0.0 110.471 176.31 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 48.3 m-20 -77.7 137.01 38.26 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.473 1.108 . . . . 0.0 109.298 -169.13 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 77.0 mtm180 51.27 34.31 11.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.115 . . . . 0.0 110.253 172.649 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.405 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 27.0 p -83.48 -27.22 29.6 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.493 1.121 . . . . 0.0 108.361 -173.471 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 60' ' ' ASN . . . . . 0.584 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 52.1 p30 . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.506 1.129 . . . . 0.0 109.315 178.168 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 96.5 mmm . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.505 0.193 . . . . 0.0 111.016 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' LEU . . . . . 0.406 HD12 ' HA ' ' A' ' 19' ' ' ASN . 89.0 mt -79.08 -179.27 6.59 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.466 1.104 . . . . 0.0 109.359 -176.955 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 92.4 mttt -130.27 137.69 50.13 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 109.357 -177.244 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.622 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 77.2 m -124.89 154.62 40.8 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.457 1.098 . . . . 0.0 108.323 175.104 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 88.8 m-20 -79.12 160.5 27.01 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.559 1.162 . . . . 0.0 109.35 -171.097 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 36.7 ttpt -137.05 -84.13 0.34 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.55 1.156 . . . . 0.0 109.196 -178.732 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.658 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 45.2 tp -113.49 144.46 42.8 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.49 1.119 . . . . 0.0 109.275 -176.958 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.449 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 34.6 m -62.58 151.41 83.73 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.485 1.116 . . . . 0.0 109.253 175.958 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.449 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 93.4 Cg_endo -83.7 -41.78 0.63 Allowed 'Cis proline' 0 C--N 1.361 1.209 0 C-N-CA 120.945 -2.523 . . . . 0.0 111.064 1.906 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 50.4 mm -117.18 -17.81 7.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.383 1.052 . . . . 0.0 109.288 -165.993 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.658 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -44.1 133.15 5.31 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.519 1.137 . . . . 0.0 109.317 -172.378 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 53.8 p90 -139.83 164.38 30.13 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.453 1.095 . . . . 0.0 110.92 -174.143 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 96.9 mttt -111.13 148.43 32.73 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.588 1.18 . . . . 0.0 109.324 172.656 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 97.0 m -85.1 124.88 32.29 Favored 'General case' 0 C--N 1.322 -0.597 0 O-C-N 124.518 1.136 . . . . 0.0 110.393 175.231 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.589 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 85.1 m -69.14 142.35 92.78 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.469 1.106 . . . . 0.0 108.306 -173.003 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.421 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 96.5 Cg_endo -76.9 154.31 33.65 Favored 'Trans proline' 0 C--N 1.359 1.114 0 O-C-N 124.574 1.828 . . . . 0.0 110.972 175.577 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -56.58 134.94 54.75 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.507 1.129 . . . . 0.0 110.18 -178.654 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.56 -11.62 64.85 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.558 1.161 . . . . 0.0 110.971 176.558 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.421 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 71.4 mmtt -104.69 148.24 26.78 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.512 0.772 . . . . 0.0 109.239 176.401 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 19' ' ' ASN . . . . . 0.406 ' HA ' HD12 ' A' ' 1' ' ' LEU . 19.2 t-20 -135.36 -49.98 0.73 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.423 1.077 . . . . 0.0 109.398 -168.564 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 50.7 mt -84.82 155.01 21.97 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.426 1.079 . . . . 0.0 109.255 -167.515 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.517 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 90.4 m -113.24 127.12 56.06 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.512 1.133 . . . . 0.0 108.332 178.243 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.447 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 30.9 p90 -120.32 157.02 30.1 Favored 'General case' 0 C--N 1.323 -0.576 0 O-C-N 124.466 1.104 . . . . 0.0 110.99 -175.116 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.0 ptpt -132.41 149.85 52.27 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.477 1.11 . . . . 0.0 109.324 171.293 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 79.3 mtp -114.46 137.08 52.3 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.48 1.112 . . . . 0.0 111.048 -176.311 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 96.9 m-85 -115.24 166.2 12.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.522 1.139 . . . . 0.0 110.947 174.466 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.41 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.1 mtt -114.95 142.04 47.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 0.0 111.039 164.644 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.4 mmm -47.73 -30.68 4.05 Favored 'General case' 0 C--N 1.327 -0.401 0 O-C-N 124.356 1.035 . . . . 0.0 111.02 -173.031 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.3 t -65.08 -66.71 0.51 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 0.0 110.009 172.871 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 62.5 t0 -94.45 82.58 4.04 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 1.129 . . . . 0.0 109.243 -174.997 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.453 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.25 -19.98 52.61 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.548 1.155 . . . . 0.0 109.288 174.868 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 94.7 m -72.23 -45.05 61.84 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.488 1.118 . . . . 0.0 110.437 -171.705 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.9 mm -125.44 124.96 25.12 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.463 1.102 . . . . 0.0 109.278 -174.219 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 73.3 Cg_endo -72.53 157.32 52.93 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.463 1.77 . . . . 0.0 110.934 177.94 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 34.4 m -116.89 -22.76 4.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.351 -165.819 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 46.7 mtpt -142.12 138.59 31.75 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.507 1.129 . . . . 0.0 109.279 -179.486 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.4 mpp_? -139.9 150.02 44.07 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.452 1.095 . . . . 0.0 110.345 175.433 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -177.02 -165.98 33.25 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.548 1.155 . . . . 0.0 111.128 -176.172 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 38' ' ' CYS . . . . . 0.622 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 72.3 m -108.77 150.96 26.86 Favored 'General case' 0 C--N 1.324 -0.527 0 N-CA-C 108.401 -0.963 . . . . 0.0 108.401 -175.127 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.458 HD13 ' HD3' ' A' ' 43' ' ' PRO . 14.4 tt -160.03 161.73 1.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.427 1.079 . . . . 0.0 109.284 169.631 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 26.4 p-10 -88.83 -46.61 8.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.131 . . . . 0.0 109.346 179.795 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 66.3 t -114.24 127.75 71.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.498 1.124 . . . . 0.0 109.271 -178.663 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.2 t -69.65 122.82 87.04 Favored Pre-proline 0 C--N 1.323 -0.55 0 O-C-N 124.417 1.073 . . . . 0.0 108.24 -175.162 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 43' ' ' PRO . . . . . 0.458 ' HD3' HD13 ' A' ' 39' ' ' ILE . 51.0 Cg_endo -69.97 139.28 39.12 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.57 1.826 . . . . 0.0 110.974 -179.413 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.86 157.95 36.43 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.535 1.147 . . . . 0.0 109.284 -178.671 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 94.9 m-20 -73.98 143.53 45.57 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.473 1.108 . . . . 0.0 109.412 -173.899 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 87.8 p -110.79 176.78 4.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.573 1.17 . . . . 0.0 109.935 178.251 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.03 -26.87 57.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 109.188 -176.532 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.8 mt -95.77 -48.6 5.7 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.498 1.124 . . . . 0.0 109.31 -172.303 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 29.2 m -124.52 146.87 29.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.562 1.164 . . . . 0.0 109.312 -175.491 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.7 tttt -105.83 145.23 31.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 109.288 178.976 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.2 m-85 -116.74 127.17 54.12 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.455 1.097 . . . . 0.0 111.008 -178.418 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 52' ' ' VAL . . . . . 0.429 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 60.6 t -124.9 130.22 73.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 109.331 173.232 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 53' ' ' CYS . . . . . 0.447 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 15.1 m -118.83 161.46 20.11 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.419 1.074 . . . . 0.0 108.309 179.143 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.6 p -157.59 149.8 22.5 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.485 1.115 . . . . 0.0 108.32 174.155 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.8 p-10 -105.05 33.18 3.76 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.452 1.095 . . . . 0.0 109.309 -157.372 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 56' ' ' THR . . . . . 0.414 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 75.2 p -134.99 172.08 13.52 Favored 'General case' 0 C--N 1.327 -0.381 0 O-C-N 124.479 1.112 . . . . 0.0 110.305 173.7 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 41.4 m-20 -75.85 137.25 40.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.148 . . . . 0.0 109.341 -172.693 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 77.6 mtm180 50.7 33.22 7.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.375 1.047 . . . . 0.0 110.264 171.973 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.517 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 30.6 p -84.52 -25.58 28.7 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.464 1.102 . . . . 0.0 108.327 -175.967 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 49.6 p30 . . . . . 0 C--N 1.324 -0.521 0 O-C-N 124.535 1.147 . . . . 0.0 109.271 179.819 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 0' ' ' MET . . . . . 0.409 ' HG3' ' HA ' ' A' ' 16' ' ' GLU . 89.7 mmm . . . . . 0 N--CA 1.454 -0.231 0 CA-C-O 120.474 0.178 . . . . 0.0 111.066 . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 1' ' ' LEU . . . . . 0.423 HD12 ' HA ' ' A' ' 19' ' ' ASN . 94.2 mt -70.77 -178.86 1.99 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 109.306 176.883 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 95.2 mttt -131.46 136.43 47.94 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.486 1.117 . . . . 0.0 109.323 -173.584 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.614 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 83.0 m -125.03 157.66 35.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.546 1.154 . . . . 0.0 108.432 175.385 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 4' ' ' ASN . . . . . 0.504 ' HB2' ' OXT' ' A' ' 60' ' ' ASN . 91.6 m-20 -81.86 156.34 24.89 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 109.325 -177.701 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 26.9 mmmt -140.52 -83.08 0.23 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.452 1.095 . . . . 0.0 109.371 -177.879 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.617 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 54.5 tp -88.2 133.87 33.92 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.533 1.146 . . . . 0.0 109.293 -179.501 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.524 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.5 m -63.52 153.28 83.42 Favored Pre-proline 0 C--N 1.324 -0.525 0 O-C-N 124.598 1.186 . . . . 0.0 109.294 177.214 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.524 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 89.3 Cg_endo -84.1 -41.54 0.63 Allowed 'Cis proline' 0 C--N 1.36 1.144 0 C-N-CA 121.115 -2.452 . . . . 0.0 111.014 1.902 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.428 ' O ' ' C ' ' A' ' 10' ' ' ALA . 51.4 mm -115.19 -22.33 4.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.567 1.167 . . . . 0.0 109.298 -167.115 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.617 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -41.67 134.62 2.42 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.354 1.034 . . . . 0.0 109.401 -171.092 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 47.5 p90 -138.83 162.08 35.67 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.444 1.09 . . . . 0.0 111.048 -172.988 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 94.5 mttt -125.41 157.85 35.83 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 0.0 109.296 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 93.6 m -81.66 129.03 34.56 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 110.425 179.788 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.614 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 85.3 m -69.21 148.02 97.45 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.538 1.149 . . . . 0.0 108.349 -176.788 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.427 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 85.3 Cg_endo -76.01 155.66 38.4 Favored 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.505 1.792 . . . . 0.0 111.037 176.562 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 16' ' ' GLU . . . . . 0.409 ' HA ' ' HG3' ' A' ' 0' ' ' MET . 88.9 tt0 -56.28 135.5 53.58 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.551 1.157 . . . . 0.0 110.336 -177.428 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.23 -15.51 62.23 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.515 1.135 . . . . 0.0 110.941 175.75 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.427 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 71.7 mmtt -99.74 148.97 23.82 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.41 0.712 . . . . 0.0 109.377 178.308 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 19' ' ' ASN . . . . . 0.423 ' HA ' HD12 ' A' ' 1' ' ' LEU . 20.0 t-20 -135.6 -51.24 0.74 Allowed 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.568 1.167 . . . . 0.0 109.387 -168.496 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 40.8 mt -85.1 154.42 22.06 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.475 1.109 . . . . 0.0 109.303 -167.09 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.474 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 90.0 m -112.61 125.35 54.18 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.406 1.066 . . . . 0.0 108.299 177.623 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.503 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 31.0 p90 -121.28 159.66 25.53 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.466 1.104 . . . . 0.0 110.971 -175.662 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.409 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 15.3 ptpt -133.05 149.94 52.15 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.42 1.075 . . . . 0.0 109.256 174.474 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 77.9 mtm -115.72 136.44 53.05 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.503 1.127 . . . . 0.0 111.097 -176.609 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.411 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 76.6 m-85 -112.98 170.76 7.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.625 1.203 . . . . 0.0 110.989 175.309 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 64.8 mtt -117.82 146.04 44.13 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.603 1.189 . . . . 0.0 111.014 170.594 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 93.9 mmm -52.68 -22.34 5.03 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.453 1.096 . . . . 0.0 111.028 175.638 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.1 t -65.03 -77.59 0.06 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.517 1.136 . . . . 0.0 110.042 166.946 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 67.8 t0 -100.8 95.17 6.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 109.211 -174.774 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 2.5 mm? -79.81 -28.05 40.24 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.52 1.138 . . . . 0.0 109.343 175.953 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 97.7 m -66.89 -41.78 86.62 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.59 1.181 . . . . 0.0 110.332 -169.959 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.0 mm -124.81 127.7 25.08 Favored Pre-proline 0 C--N 1.323 -0.551 0 O-C-N 124.552 1.157 . . . . 0.0 109.211 -174.493 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 33' ' ' PRO . . . . . 0.409 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 60.2 Cg_endo -70.78 159.27 53.19 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.418 1.746 . . . . 0.0 110.976 179.217 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 28.3 m -113.34 -32.99 2.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.458 1.099 . . . . 0.0 109.302 -166.67 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 36.1 mtpt -150.05 146.06 26.75 Favored 'General case' 0 C--N 1.327 -0.397 0 O-C-N 124.462 1.101 . . . . 0.0 109.202 179.659 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 36' ' ' ARG . . . . . 0.431 HH11 ' HB3' ' A' ' 4' ' ' ASN . 0.2 OUTLIER -132.2 170.89 14.38 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.453 1.096 . . . . 0.0 110.251 175.67 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 179.51 -169.41 40.45 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.465 1.103 . . . . 0.0 111.075 -179.376 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 38' ' ' CYS . . . . . 0.612 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 81.2 m -106.19 151.25 25.01 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 108.263 -1.014 . . . . 0.0 108.263 -177.579 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.455 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.8 tt -159.84 161.42 1.51 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.537 1.148 . . . . 0.0 109.195 168.432 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 24.6 p-10 -88.82 -46.83 8.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.407 1.067 . . . . 0.0 109.34 179.315 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 67.1 t -112.95 128.32 69.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 -177.687 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.9 t -70.07 121.67 83.72 Favored Pre-proline 0 C--N 1.326 -0.452 0 O-C-N 124.526 1.141 . . . . 0.0 108.258 -172.606 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 43' ' ' PRO . . . . . 0.455 ' HD3' HD13 ' A' ' 39' ' ' ILE . 50.4 Cg_endo -70.16 138.55 36.8 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.486 1.782 . . . . 0.0 110.999 -179.466 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.21 159.03 34.74 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 1.131 . . . . 0.0 109.255 178.848 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.7 m-20 -71.96 142.39 49.41 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.103 . . . . 0.0 109.257 -174.287 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 95.4 p -108.21 174.71 5.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 109.991 177.045 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.0 mt -74.76 -26.85 60.06 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.633 1.208 . . . . 0.0 109.261 -177.636 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.6 mt -93.19 -51.22 5.12 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.425 1.078 . . . . 0.0 109.262 -172.639 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 29.2 m -125.43 147.33 30.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.431 1.082 . . . . 0.0 109.362 -174.604 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 50' ' ' LYS . . . . . 0.411 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.9 tttt -102.76 145.84 29.14 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.433 1.083 . . . . 0.0 109.357 179.522 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 97.4 m-85 -117.0 124.71 50.01 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.622 1.201 . . . . 0.0 110.96 -178.004 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 57.6 t -125.3 130.33 72.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.434 1.084 . . . . 0.0 109.32 172.051 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 53' ' ' CYS . . . . . 0.503 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 8.1 m -118.95 161.41 20.24 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.449 1.093 . . . . 0.0 108.289 -178.206 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.9 p -156.78 150.01 24.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 108.293 174.148 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.8 p-10 -105.39 34.58 3.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.622 1.202 . . . . 0.0 109.29 -157.699 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 56' ' ' THR . . . . . 0.418 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 64.5 p -136.52 172.44 13.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 110.463 173.954 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 42.4 m-20 -75.88 136.05 40.14 Favored 'General case' 0 C--N 1.327 -0.4 0 O-C-N 124.417 1.073 . . . . 0.0 109.333 -172.691 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 72.4 mtm180 51.72 32.53 9.55 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.125 . . . . 0.0 110.338 171.622 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.474 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 30.7 p -84.34 -25.04 29.49 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.523 1.139 . . . . 0.0 108.306 -175.002 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 60' ' ' ASN . . . . . 0.778 ' OXT' ' OD1' ' A' ' 60' ' ' ASN . 52.4 p30 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 109.27 179.759 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 29.7 mmt . . . . . 0 N--CA 1.452 -0.359 0 CA-C-O 120.503 0.192 . . . . 0.0 110.99 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 3.8 mp -66.06 -179.26 0.72 Allowed 'General case' 0 C--N 1.323 -0.558 0 O-C-N 124.443 1.09 . . . . 0.0 109.309 -177.569 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 28.2 mmtp -120.04 136.39 54.58 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.483 1.114 . . . . 0.0 109.309 -178.853 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.682 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 65.1 m -119.34 147.12 44.68 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.528 1.142 . . . . 0.0 108.233 177.058 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 4' ' ' ASN . . . . . 0.615 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 99.6 m-20 -78.86 151.32 31.89 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.508 1.13 . . . . 0.0 109.404 -175.496 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 67.9 mmtt -136.7 -84.25 0.35 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.475 1.109 . . . . 0.0 109.4 -179.24 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.638 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 50.7 tp -87.24 137.75 32.07 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.481 1.113 . . . . 0.0 109.254 179.246 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.497 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.0 m -65.08 153.23 89.59 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.526 1.141 . . . . 0.0 109.363 176.381 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.497 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 96.0 Cg_endo -84.23 -42.75 0.5 Allowed 'Cis proline' 0 C--N 1.359 1.106 0 C-N-CA 120.988 -2.505 . . . . 0.0 111.124 1.479 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.417 ' O ' ' C ' ' A' ' 10' ' ' ALA . 50.7 mm -116.29 -16.94 8.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.527 1.142 . . . . 0.0 109.331 -165.814 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.638 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -42.45 132.5 3.53 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.492 1.12 . . . . 0.0 109.379 -172.125 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 50.9 p90 -137.16 161.0 37.34 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.531 1.144 . . . . 0.0 110.915 -173.604 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 96.3 mttt -124.53 155.05 39.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.436 1.085 . . . . 0.0 109.301 177.11 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 92.9 m -85.98 126.28 34.01 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.482 1.114 . . . . 0.0 110.424 -172.949 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.682 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 98.9 m -69.35 142.91 92.85 Favored Pre-proline 0 C--N 1.324 -0.528 0 O-C-N 124.491 1.12 . . . . 0.0 108.309 -178.06 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 92.2 Cg_endo -76.28 155.09 37.03 Favored 'Trans proline' 0 C--N 1.358 1.065 0 O-C-N 124.593 1.839 . . . . 0.0 110.91 178.282 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -56.25 136.23 53.18 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.392 1.058 . . . . 0.0 110.258 176.18 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 101.98 -27.5 20.14 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.455 1.097 . . . . 0.0 110.985 -176.895 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 84.9 mttt -99.5 154.67 18.06 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.561 0.801 . . . . 0.0 109.386 174.164 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 42.6 t30 -149.13 -35.62 0.18 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.418 1.074 . . . . 0.0 109.37 -167.699 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 47.6 mt -92.69 152.83 19.31 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.43 1.081 . . . . 0.0 109.287 -172.914 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 96.8 m -114.19 128.45 56.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.141 . . . . 0.0 108.322 173.136 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.47 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 33.2 p90 -119.45 159.51 24.12 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.604 1.19 . . . . 0.0 110.969 -177.102 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 14.8 ptpt -131.7 148.8 52.61 Favored 'General case' 0 C--N 1.323 -0.557 0 O-C-N 124.613 1.196 . . . . 0.0 109.323 170.212 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 77.7 mtm -113.31 135.57 53.7 Favored 'General case' 0 C--N 1.327 -0.376 0 O-C-N 124.398 1.061 . . . . 0.0 111.012 -177.944 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.402 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 85.4 m-85 -111.22 169.69 8.62 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.375 1.047 . . . . 0.0 111.028 173.076 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.42 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.0 mtt -117.19 142.14 47.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.346 1.028 . . . . 0.0 111.058 165.361 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 93.2 mmm -47.22 -30.21 2.85 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.658 1.224 . . . . 0.0 110.88 -173.121 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.5 t -61.92 -75.88 0.07 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.43 1.081 . . . . 0.0 109.913 171.149 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 62.3 t0 -89.46 84.5 6.41 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.494 1.121 . . . . 0.0 109.263 -174.744 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.499 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.18 -20.0 52.82 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.448 1.092 . . . . 0.0 109.291 175.156 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.8 m -72.01 -44.49 63.35 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.412 1.07 . . . . 0.0 110.397 -172.835 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.8 mm -125.48 126.51 25.03 Favored Pre-proline 0 C--N 1.326 -0.436 0 O-C-N 124.533 1.146 . . . . 0.0 109.143 -174.578 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 70.8 Cg_endo -71.81 160.44 47.9 Favored 'Trans proline' 0 C--N 1.362 1.254 0 O-C-N 124.465 1.771 . . . . 0.0 110.976 178.545 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 20.9 m -110.77 -33.03 2.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.35 1.031 . . . . 0.0 109.276 -166.301 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 30.9 mtpt -150.01 149.44 30.36 Favored 'General case' 0 C--N 1.322 -0.595 0 O-C-N 124.558 1.161 . . . . 0.0 109.42 179.674 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 36' ' ' ARG . . . . . 0.448 HH11 ' HB3' ' A' ' 4' ' ' ASN . 0.1 OUTLIER -134.92 170.92 15.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 0.0 110.332 174.766 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 176.39 -168.13 40.06 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.49 1.119 . . . . 0.0 111.078 178.836 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 38' ' ' CYS . . . . . 0.672 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 79.1 m -102.87 153.25 20.38 Favored 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 108.337 -0.986 . . . . 0.0 108.337 -177.786 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.491 HD13 ' HD3' ' A' ' 43' ' ' PRO . 12.5 tt -158.4 162.56 1.4 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.419 0 O-C-N 124.559 1.162 . . . . 0.0 109.245 168.542 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.3 p-10 -89.81 -48.47 7.23 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.52 1.138 . . . . 0.0 109.337 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.9 t -114.75 129.51 70.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.539 0 O-C-N 124.566 1.166 . . . . 0.0 109.389 -178.715 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 47.0 t -69.62 122.62 86.36 Favored Pre-proline 0 C--N 1.324 -0.543 0 O-C-N 124.598 1.186 . . . . 0.0 108.316 -173.476 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 43' ' ' PRO . . . . . 0.491 ' HD3' HD13 ' A' ' 39' ' ' ILE . 59.5 Cg_endo -73.99 139.87 27.72 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.534 1.807 . . . . 0.0 110.999 -178.246 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.79 159.31 33.81 Favored 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.517 1.136 . . . . 0.0 109.283 -179.818 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 93.6 m-20 -73.49 143.25 46.67 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.598 1.186 . . . . 0.0 109.319 -174.846 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 91.2 p -109.25 176.61 5.02 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.484 1.115 . . . . 0.0 109.931 178.483 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.09 -26.09 56.12 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.473 1.108 . . . . 0.0 109.316 -176.127 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.2 mt -96.65 -48.73 5.39 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.452 1.095 . . . . 0.0 109.288 -172.509 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 29.9 m -124.81 147.21 29.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.452 1.095 . . . . 0.0 109.333 -174.892 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 50' ' ' LYS . . . . . 0.402 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.6 tttt -105.57 145.04 31.49 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.485 1.116 . . . . 0.0 109.373 179.359 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 97.6 m-85 -116.33 126.46 53.54 Favored 'General case' 0 C--N 1.323 -0.556 0 O-C-N 124.618 1.199 . . . . 0.0 111.0 -177.732 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 52' ' ' VAL . . . . . 0.402 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 56.7 t -125.45 128.5 72.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.603 1.19 . . . . 0.0 109.259 172.437 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 53' ' ' CYS . . . . . 0.47 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 6.3 m -118.33 160.82 20.99 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.427 1.079 . . . . 0.0 108.202 -178.374 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.1 p -159.12 148.86 18.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.429 1.081 . . . . 0.0 108.33 174.486 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.1 p-10 -104.72 32.78 3.91 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.436 1.085 . . . . 0.0 109.412 -160.371 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 68.6 p -134.99 170.78 15.37 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.528 1.142 . . . . 0.0 110.377 177.696 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 51.7 m-20 -77.15 135.67 38.56 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.483 1.115 . . . . 0.0 109.29 -170.746 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 48.0 mtm180 53.31 29.98 9.44 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.45 1.094 . . . . 0.0 110.297 171.866 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 27.7 p -82.37 -22.25 35.54 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.436 1.085 . . . . 0.0 108.253 -175.089 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 60' ' ' ASN . . . . . 0.615 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 54.7 p30 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.41 1.069 . . . . 0.0 109.337 174.398 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 30.7 mmt . . . . . 0 N--CA 1.451 -0.403 0 CA-C-O 120.493 0.187 . . . . 0.0 110.959 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 4.1 mp -65.99 -179.43 0.73 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.439 1.087 . . . . 0.0 109.352 -177.488 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 27.5 mmtp -120.21 138.31 53.71 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.49 1.119 . . . . 0.0 109.367 -178.495 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.686 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 61.8 m -118.37 151.07 38.45 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.597 1.186 . . . . 0.0 108.245 175.96 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 4' ' ' ASN . . . . . 0.504 ' HB2' ' OXT' ' A' ' 60' ' ' ASN . 93.2 m-20 -79.86 149.14 31.06 Favored 'General case' 0 C--N 1.327 -0.407 0 O-C-N 124.419 1.074 . . . . 0.0 109.288 -175.559 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 65.1 mmtt -137.03 -84.89 0.33 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.55 1.156 . . . . 0.0 109.293 179.666 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.648 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 53.0 tp -86.65 137.94 32.07 Favored 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.495 1.122 . . . . 0.0 109.288 179.819 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.488 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 34.8 m -66.24 153.11 93.08 Favored Pre-proline 0 C--N 1.326 -0.434 0 O-C-N 124.478 1.111 . . . . 0.0 109.356 177.168 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.488 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 97.8 Cg_endo -84.19 -42.45 0.53 Allowed 'Cis proline' 0 C--N 1.361 1.199 0 C-N-CA 121.038 -2.484 . . . . 0.0 110.936 1.35 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.415 ' O ' ' C ' ' A' ' 10' ' ' ALA . 51.0 mm -116.23 -16.59 8.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.576 1.172 . . . . 0.0 109.349 -166.009 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.648 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -42.45 134.47 3.01 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.576 1.173 . . . . 0.0 109.314 -172.059 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 47.4 p90 -137.8 160.22 39.86 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.413 1.071 . . . . 0.0 111.057 -172.058 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 95.1 mttt -123.53 154.99 38.42 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.483 1.114 . . . . 0.0 109.313 176.491 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 92.8 m -87.02 126.02 34.48 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.434 1.084 . . . . 0.0 110.392 -171.954 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.663 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 97.5 m -69.5 143.29 92.89 Favored Pre-proline 0 C--N 1.326 -0.441 0 O-C-N 124.528 1.143 . . . . 0.0 108.363 -178.839 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 94.6 Cg_endo -76.38 155.17 36.57 Favored 'Trans proline' 0 C--N 1.361 1.225 0 O-C-N 124.548 1.815 . . . . 0.0 111.011 178.913 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -56.17 136.59 52.69 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.51 1.131 . . . . 0.0 110.297 175.921 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 101.29 -26.83 23.18 Favored Glycine 0 CA--C 1.531 1.064 0 O-C-N 124.293 0.996 . . . . 0.0 111.002 -176.853 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 86.0 mttt -99.67 154.99 17.85 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.632 0.842 . . . . 0.0 109.299 173.529 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 42.8 t30 -149.22 -35.58 0.18 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.374 1.046 . . . . 0.0 109.327 -168.401 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 44.8 mt -92.81 154.18 18.42 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 109.246 -173.618 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.413 ' HB3' ' ND2' ' A' ' 60' ' ' ASN . 99.6 m -114.85 131.1 56.95 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.391 1.057 . . . . 0.0 108.273 172.617 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.486 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 32.5 p90 -120.75 159.35 25.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.472 1.108 . . . . 0.0 110.965 -177.12 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.402 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 15.1 ptpt -131.9 149.44 52.44 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.436 1.085 . . . . 0.0 109.286 170.288 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 77.6 mtm -113.74 135.14 54.27 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.536 1.148 . . . . 0.0 110.96 -178.197 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.402 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 84.5 m-85 -110.76 169.24 8.89 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.595 1.184 . . . . 0.0 111.113 172.577 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.419 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.0 mtt -116.5 142.16 47.23 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.613 1.195 . . . . 0.0 110.909 165.075 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.8 mmm -47.19 -30.11 2.74 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.537 1.148 . . . . 0.0 110.929 -173.139 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.4 t -61.86 -75.91 0.06 Allowed 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.44 1.087 . . . . 0.0 110.033 171.105 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 61.9 t0 -89.24 84.23 6.5 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 109.326 -174.849 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.499 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.12 -20.05 52.89 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.535 1.147 . . . . 0.0 109.298 175.014 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.3 m -71.69 -44.7 63.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.623 1.202 . . . . 0.0 110.477 -172.84 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 39.1 mm -125.46 126.45 25.04 Favored Pre-proline 0 C--N 1.326 -0.436 0 O-C-N 124.479 1.112 . . . . 0.0 109.409 -174.806 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 33' ' ' PRO . . . . . 0.402 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 71.9 Cg_endo -71.35 160.06 49.84 Favored 'Trans proline' 0 C--N 1.36 1.132 0 O-C-N 124.481 1.78 . . . . 0.0 111.026 178.526 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 20.1 m -110.53 -32.62 2.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.443 1.089 . . . . 0.0 109.321 -166.615 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 31.3 mtpt -149.85 149.83 31.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.448 1.093 . . . . 0.0 109.239 179.515 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 36' ' ' ARG . . . . . 0.453 ' HD3' ' N ' ' A' ' 36' ' ' ARG . 0.4 OUTLIER -135.23 169.96 16.65 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.48 1.113 . . . . 0.0 110.293 174.408 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 177.97 -169.01 40.71 Favored Glycine 0 CA--C 1.529 0.917 0 O-C-N 124.516 1.135 . . . . 0.0 111.046 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 38' ' ' CYS . . . . . 0.686 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 75.2 m -103.06 153.16 20.55 Favored 'General case' 0 C--N 1.324 -0.517 0 N-CA-C 108.278 -1.008 . . . . 0.0 108.278 -178.283 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.494 HD13 ' HD3' ' A' ' 43' ' ' PRO . 12.5 tt -158.54 162.56 1.38 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.432 1.082 . . . . 0.0 109.319 168.818 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.5 p-10 -89.94 -48.61 7.11 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.491 1.119 . . . . 0.0 109.313 179.901 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.2 t -114.74 129.58 70.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.458 1.099 . . . . 0.0 109.369 -178.762 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 47.5 t -69.68 123.02 87.7 Favored Pre-proline 0 C--N 1.324 -0.529 0 O-C-N 124.557 1.161 . . . . 0.0 108.29 -173.369 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 43' ' ' PRO . . . . . 0.494 ' HD3' HD13 ' A' ' 39' ' ' ILE . 59.3 Cg_endo -73.84 139.71 27.94 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.434 1.755 . . . . 0.0 111.049 -178.207 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.78 159.12 34.17 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.492 1.12 . . . . 0.0 109.313 -179.85 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 93.5 m-20 -73.61 143.14 46.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.125 . . . . 0.0 109.302 -174.573 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 91.1 p -109.13 176.51 5.07 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.498 1.124 . . . . 0.0 110.027 178.423 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.29 -25.67 55.09 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.616 1.197 . . . . 0.0 109.365 -176.099 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.3 mt -96.81 -48.66 5.37 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.489 1.118 . . . . 0.0 109.316 -172.608 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 29.7 m -124.78 147.16 29.43 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.52 1.138 . . . . 0.0 109.305 -175.067 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 50' ' ' LYS . . . . . 0.402 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.6 tttt -105.36 145.02 31.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.459 1.099 . . . . 0.0 109.275 179.26 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 97.7 m-85 -116.34 126.32 53.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.614 1.196 . . . . 0.0 110.979 -177.828 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 59.4 t -125.72 128.95 72.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.614 1.196 . . . . 0.0 109.314 172.602 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 53' ' ' CYS . . . . . 0.486 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 6.7 m -118.82 161.82 19.5 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 0.0 108.264 -178.213 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.4 p -159.17 148.71 18.73 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.613 1.195 . . . . 0.0 108.315 174.594 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.0 p-10 -104.24 32.37 4.05 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.488 1.118 . . . . 0.0 109.336 -161.05 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 68.8 p -134.88 171.41 14.43 Favored 'General case' 0 C--N 1.322 -0.593 0 O-C-N 124.375 1.047 . . . . 0.0 110.427 177.654 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 54.1 m-20 -78.15 137.34 38.13 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.583 1.177 . . . . 0.0 109.281 -170.151 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 16.8 mtt180 52.05 29.31 6.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.566 1.166 . . . . 0.0 110.376 172.552 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 28.9 p -82.62 -26.44 32.23 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.466 1.104 . . . . 0.0 108.305 -173.542 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 60' ' ' ASN . . . . . 0.802 ' OXT' ' OD1' ' A' ' 60' ' ' ASN . 51.2 p30 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.544 1.152 . . . . 0.0 109.228 177.689 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 96.9 mmm . . . . . 0 N--CA 1.453 -0.288 0 CA-C-O 120.433 0.159 . . . . 0.0 110.985 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' LEU . . . . . 0.412 HD12 ' HA ' ' A' ' 19' ' ' ASN . 86.4 mt -75.01 179.5 4.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.587 1.18 . . . . 0.0 109.257 -177.146 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 46.8 mmtm -126.28 140.59 52.4 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.468 1.105 . . . . 0.0 109.4 -178.111 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.675 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 84.3 m -125.57 160.76 28.76 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.551 1.157 . . . . 0.0 108.202 171.381 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 4' ' ' ASN . . . . . 0.617 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 99.6 m-20 -82.03 157.81 24.04 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.447 1.092 . . . . 0.0 109.257 179.894 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 39.3 ttpt -138.91 -84.92 0.26 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.478 1.111 . . . . 0.0 109.308 -179.781 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.676 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 50.6 tp -96.91 137.79 35.44 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.437 1.085 . . . . 0.0 109.254 -176.577 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.495 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.0 m -63.4 152.63 84.78 Favored Pre-proline 0 C--N 1.322 -0.602 0 O-C-N 124.581 1.175 . . . . 0.0 109.308 175.81 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.495 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 94.1 Cg_endo -84.13 -42.16 0.56 Allowed 'Cis proline' 0 C--N 1.359 1.122 0 C-N-CA 120.945 -2.523 . . . . 0.0 111.0 1.861 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 50.8 mm -116.64 -17.54 7.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.268 -165.28 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.676 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -44.4 133.56 5.54 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.51 1.131 . . . . 0.0 109.353 -173.621 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 52.6 p90 -133.61 165.46 24.86 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 110.9 -173.521 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 11.1 ptmt -124.32 150.03 45.91 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.659 1.224 . . . . 0.0 109.282 -178.313 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 93.4 m -84.36 124.65 31.52 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.489 1.118 . . . . 0.0 110.49 177.521 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.566 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 91.3 m -69.4 145.95 96.04 Favored Pre-proline 0 C--N 1.323 -0.558 0 O-C-N 124.605 1.191 . . . . 0.0 108.283 -174.664 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.417 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 87.9 Cg_endo -74.0 155.01 47.98 Favored 'Trans proline' 0 C--N 1.361 1.21 0 O-C-N 124.497 1.788 . . . . 0.0 110.986 175.806 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.65 134.26 56.03 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.322 1.014 . . . . 0.0 110.283 177.714 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 98.06 -20.91 48.67 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.463 1.102 . . . . 0.0 110.968 177.906 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.674 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -93.64 150.64 20.25 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.47 0.747 . . . . 0.0 109.337 178.097 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 19' ' ' ASN . . . . . 0.412 ' HA ' HD12 ' A' ' 1' ' ' LEU . 19.0 t-20 -136.84 -47.62 0.6 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.582 1.176 . . . . 0.0 109.31 -170.845 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 44.0 mt -85.87 153.81 21.97 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.572 1.17 . . . . 0.0 109.371 -166.199 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.523 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 87.8 m -112.3 127.82 56.1 Favored 'General case' 0 C--N 1.323 -0.574 0 O-C-N 124.437 1.086 . . . . 0.0 108.318 176.194 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.47 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 31.7 p90 -120.94 159.15 26.16 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.479 1.112 . . . . 0.0 111.04 -176.189 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 13.9 ptpt -132.93 149.99 52.2 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.433 1.083 . . . . 0.0 109.245 170.216 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 85.3 mtp -111.83 138.41 48.47 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.548 1.155 . . . . 0.0 111.056 -177.59 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 94.0 m-85 -114.33 166.24 11.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.535 1.147 . . . . 0.0 110.956 174.497 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.404 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.1 mtt -117.15 140.85 49.01 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.387 1.054 . . . . 0.0 111.036 164.377 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 93.2 mmm -47.1 -32.4 4.14 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.567 1.167 . . . . 0.0 110.977 -172.991 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.4 t -64.87 -63.6 1.07 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.489 1.118 . . . . 0.0 110.001 174.01 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 62.9 t0 -97.23 82.84 3.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.431 1.082 . . . . 0.0 109.268 -174.966 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.458 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.84 -19.88 50.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.29 175.32 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.8 m -72.3 -45.05 61.71 Favored 'General case' 0 C--N 1.327 -0.398 0 O-C-N 124.539 1.15 . . . . 0.0 110.433 -172.003 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 39.5 mm -125.05 125.16 25.35 Favored Pre-proline 0 C--N 1.326 -0.455 0 O-C-N 124.494 1.122 . . . . 0.0 109.299 -174.273 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 74.3 Cg_endo -72.55 158.52 50.8 Favored 'Trans proline' 0 C--N 1.358 1.072 0 O-C-N 124.478 1.778 . . . . 0.0 110.883 178.546 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 33.9 m -116.07 -22.75 4.38 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.391 0 O-C-N 124.358 1.037 . . . . 0.0 109.314 -165.528 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 42.7 mtpt -143.35 141.13 30.83 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 109.263 -179.656 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.1 mpp_? -140.02 150.06 43.95 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.464 1.102 . . . . 0.0 110.333 174.032 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -178.54 -166.9 35.48 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.565 1.166 . . . . 0.0 110.926 -176.666 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 38' ' ' CYS . . . . . 0.675 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 66.5 m -107.63 153.04 23.49 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 108.366 -0.976 . . . . 0.0 108.366 -175.031 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.468 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.9 tt -160.14 162.24 1.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.567 1.167 . . . . 0.0 109.244 168.461 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.4 p-10 -89.01 -47.6 8.01 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.513 1.133 . . . . 0.0 109.252 179.636 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.9 t -113.95 127.76 71.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.52 1.138 . . . . 0.0 109.282 -178.461 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.0 t -69.75 123.21 88.14 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 108.405 -173.171 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 43' ' ' PRO . . . . . 0.468 ' HD3' HD13 ' A' ' 39' ' ' ILE . 52.2 Cg_endo -70.01 138.57 37.34 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.468 1.772 . . . . 0.0 111.049 -179.327 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.02 157.74 36.95 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.485 1.116 . . . . 0.0 109.252 -178.684 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 94.2 m-20 -74.4 143.59 44.71 Favored 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.474 1.109 . . . . 0.0 109.267 -174.41 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 88.4 p -110.78 176.83 4.88 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.509 1.131 . . . . 0.0 110.064 177.687 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.1 -27.22 57.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.443 1.09 . . . . 0.0 109.308 -176.629 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.3 mt -95.5 -48.62 5.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.61 1.194 . . . . 0.0 109.214 -172.261 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 28.7 m -124.16 146.54 29.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.441 1.088 . . . . 0.0 109.299 -175.657 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.7 tttt -106.07 145.58 31.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.453 1.096 . . . . 0.0 109.337 179.156 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 97.9 m-85 -117.04 124.4 49.2 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.499 1.124 . . . . 0.0 110.993 -178.801 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 52' ' ' VAL . . . . . 0.404 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 60.0 t -123.68 127.47 73.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.492 1.12 . . . . 0.0 109.25 174.815 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 53' ' ' CYS . . . . . 0.47 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 9.6 m -119.53 161.97 19.7 Favored 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.537 1.148 . . . . 0.0 108.275 -178.586 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.4 p -159.84 150.0 18.62 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.541 1.151 . . . . 0.0 108.323 175.472 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.0 p-10 -104.92 34.12 3.32 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.458 1.099 . . . . 0.0 109.35 -156.035 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 56' ' ' THR . . . . . 0.421 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 72.9 p -135.4 172.32 13.17 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.401 1.063 . . . . 0.0 110.408 173.742 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 39.5 m-20 -73.97 136.09 43.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.503 1.127 . . . . 0.0 109.271 -172.71 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 55.3 mtm180 50.1 31.79 5.27 Favored 'General case' 0 C--N 1.322 -0.591 0 O-C-N 124.582 1.176 . . . . 0.0 110.251 171.796 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.523 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 25.2 p -79.99 -21.07 44.06 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.469 1.106 . . . . 0.0 108.295 -175.513 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 60' ' ' ASN . . . . . 0.617 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 47.3 p30 . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.478 1.111 . . . . 0.0 109.351 173.908 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 96.6 mtp . . . . . 0 N--CA 1.454 -0.259 0 CA-C-O 120.499 0.19 . . . . 0.0 110.973 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 6.3 mp -69.68 179.62 2.09 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.447 1.092 . . . . 0.0 109.225 -168.068 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 46.2 mmtm -122.16 142.1 50.75 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.46 1.1 . . . . 0.0 109.283 178.451 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.682 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 58.0 m -121.03 148.53 44.01 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.503 1.127 . . . . 0.0 108.277 172.311 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 4' ' ' ASN . . . . . 0.531 ' HB2' ' OXT' ' A' ' 60' ' ' ASN . 72.3 m-20 -87.13 141.25 28.8 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.666 1.229 . . . . 0.0 109.374 178.868 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 82.6 mttt -136.05 -84.1 0.38 Allowed 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.58 1.175 . . . . 0.0 109.303 175.382 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.545 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 58.7 tp -61.7 127.05 29.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.533 1.146 . . . . 0.0 109.297 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.565 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.0 m -68.52 155.23 93.21 Favored Pre-proline 0 C--N 1.324 -0.514 0 O-C-N 124.573 1.171 . . . . 0.0 109.369 -179.067 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.565 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 95.5 Cg_endo -84.17 -41.25 0.65 Allowed 'Cis proline' 0 C--N 1.359 1.088 0 C-N-CA 121.028 -2.488 . . . . 0.0 110.95 0.913 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.434 ' O ' ' C ' ' A' ' 10' ' ' ALA . 49.0 mm -114.97 -22.25 4.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.552 1.158 . . . . 0.0 109.356 -167.981 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.545 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -40.41 134.91 1.61 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.626 1.204 . . . . 0.0 109.424 -170.897 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 51.5 p90 -132.94 158.49 42.49 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.428 1.08 . . . . 0.0 110.969 -172.655 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 87.9 mttt -121.76 153.55 38.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.624 1.203 . . . . 0.0 109.34 179.726 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 85.0 m -87.21 126.8 35.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 110.353 -171.082 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.638 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 96.3 m -69.46 142.0 91.48 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.543 1.152 . . . . 0.0 108.328 179.299 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 93.3 Cg_endo -75.95 154.72 38.33 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.607 1.846 . . . . 0.0 110.88 -179.92 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -57.4 135.18 56.53 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 110.288 175.669 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 99.61 -21.1 46.77 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.526 1.142 . . . . 0.0 110.967 -177.547 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 83.5 mttt -103.78 152.32 22.02 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.566 0.803 . . . . 0.0 109.272 171.276 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.7 t-20 -135.16 -49.62 0.74 Allowed 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.451 1.095 . . . . 0.0 109.394 -170.381 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 37.2 mt -88.22 157.83 18.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 109.277 -166.932 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.411 ' O ' ' HA ' ' A' ' 53' ' ' CYS . 88.4 m -109.67 136.78 48.47 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.489 1.118 . . . . 0.0 108.347 171.699 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.487 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 30.9 p90 -122.46 155.81 35.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.45 1.094 . . . . 0.0 111.034 177.638 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.411 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 17.3 ptpt -131.88 147.39 52.47 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.443 1.089 . . . . 0.0 109.445 172.601 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 89.8 mtp -112.88 135.74 53.3 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.522 1.139 . . . . 0.0 111.032 -173.002 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.429 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 90.0 m-85 -115.01 168.13 10.19 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.526 1.142 . . . . 0.0 111.025 175.418 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 94.7 mtp -120.87 145.21 47.87 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 0.0 111.031 172.715 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 94.9 mmm -52.72 -22.36 5.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.433 1.083 . . . . 0.0 110.982 176.906 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 46.8 t -69.37 -69.3 0.35 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 0.0 109.986 168.765 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 67.0 t0 -104.45 91.87 4.08 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 0.0 109.317 -174.737 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.412 HD13 ' HA ' ' A' ' 30' ' ' LEU . 2.3 mm? -79.84 -28.43 40.1 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.643 1.214 . . . . 0.0 109.334 176.077 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 97.4 m -67.54 -42.9 81.96 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.539 1.149 . . . . 0.0 110.362 -169.72 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.5 mm -124.84 126.67 25.28 Favored Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.43 1.081 . . . . 0.0 109.383 -174.059 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 33' ' ' PRO . . . . . 0.411 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 65.9 Cg_endo -70.85 156.44 60.5 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.475 1.776 . . . . 0.0 111.109 178.535 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 26.3 m -113.02 -29.64 2.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.605 1.191 . . . . 0.0 109.325 -164.762 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 30.8 mtpt -146.95 149.38 33.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.395 1.059 . . . . 0.0 109.347 177.487 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 36' ' ' ARG . . . . . 0.401 ' HB3' ' ND2' ' A' ' 60' ' ' ASN . 0.0 OUTLIER -135.74 166.94 22.09 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 110.284 174.438 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -179.79 -168.86 39.24 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.471 1.107 . . . . 0.0 111.085 -179.108 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 38' ' ' CYS . . . . . 0.682 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 73.4 m -109.8 153.65 24.08 Favored 'General case' 0 C--N 1.323 -0.549 0 N-CA-C 108.234 -1.025 . . . . 0.0 108.234 -177.12 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.481 HD13 ' HD3' ' A' ' 43' ' ' PRO . 12.8 tt -159.6 162.6 1.27 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.478 1.111 . . . . 0.0 109.34 170.939 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 26.4 p-10 -88.98 -47.64 7.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.157 . . . . 0.0 109.329 179.017 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.8 t -114.5 129.43 70.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.43 1.081 . . . . 0.0 109.323 -179.828 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 44.8 t -69.38 124.25 90.08 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.563 1.164 . . . . 0.0 108.319 -173.466 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 43' ' ' PRO . . . . . 0.481 ' HD3' HD13 ' A' ' 39' ' ' ILE . 57.3 Cg_endo -72.68 139.92 31.67 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.483 1.781 . . . . 0.0 111.015 -177.736 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.93 158.15 36.11 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.662 1.226 . . . . 0.0 109.274 -179.85 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 93.0 m-20 -74.32 143.34 44.99 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.54 1.15 . . . . 0.0 109.353 -174.171 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 94.7 p -108.53 175.46 5.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.439 1.087 . . . . 0.0 110.029 176.802 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.0 mt -75.34 -27.63 59.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 109.266 -178.011 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.8 mt -91.64 -50.73 5.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 -173.17 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.2 m -124.65 146.43 30.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.538 0 O-C-N 124.578 1.173 . . . . 0.0 109.384 -175.376 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 50' ' ' LYS . . . . . 0.429 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.6 tttt -104.49 144.95 30.98 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.494 1.121 . . . . 0.0 109.294 178.813 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 97.8 m-85 -116.09 126.05 53.22 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.602 1.189 . . . . 0.0 110.996 -178.562 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 60.8 t -125.95 127.61 71.26 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.556 0 O-C-N 124.444 1.09 . . . . 0.0 109.367 173.078 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 53' ' ' CYS . . . . . 0.487 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 10.6 m -116.71 162.36 17.79 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.453 1.095 . . . . 0.0 108.229 -178.182 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.1 p -156.62 147.25 21.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.454 1.096 . . . . 0.0 108.411 175.769 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.6 p-10 -104.98 30.89 5.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.451 1.094 . . . . 0.0 109.281 -162.026 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 76.9 p -133.14 169.91 16.18 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.64 1.213 . . . . 0.0 110.323 177.145 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 48.2 m-20 -78.34 135.71 37.55 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.511 1.132 . . . . 0.0 109.198 -170.88 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 74.2 mtm180 54.05 32.88 16.44 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.372 1.045 . . . . 0.0 110.373 171.538 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 29.3 p -84.61 -26.7 27.71 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.408 1.068 . . . . 0.0 108.374 -178.202 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 60' ' ' ASN . . . . . 0.641 ' OXT' ' OD1' ' A' ' 60' ' ' ASN . 49.9 p-10 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.252 171.457 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 24.9 mmt . . . . . 0 N--CA 1.453 -0.3 0 CA-C-O 120.55 0.214 . . . . 0.0 110.88 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 7.8 mp -63.8 178.96 0.55 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.485 1.115 . . . . 0.0 109.217 -173.338 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 44.6 mmtm -120.18 136.91 54.47 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.552 1.158 . . . . 0.0 109.218 178.968 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.675 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 62.4 m -119.03 148.12 43.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.543 1.152 . . . . 0.0 108.305 178.516 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 4' ' ' ASN . . . . . 0.605 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 97.4 m-20 -78.73 150.68 32.42 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.459 1.099 . . . . 0.0 109.377 -175.998 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 63.4 mmtt -135.77 -84.87 0.38 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.507 1.13 . . . . 0.0 109.319 -179.898 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.607 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 55.2 tp -87.01 133.4 33.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 109.23 179.398 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.51 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.7 m -62.89 153.07 81.39 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 109.384 177.596 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.51 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 86.6 Cg_endo -84.66 -42.1 0.53 Allowed 'Cis proline' 0 C--N 1.361 1.198 0 C-N-CA 120.882 -2.549 . . . . 0.0 111.026 2.504 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.427 ' O ' ' C ' ' A' ' 10' ' ' ALA . 50.7 mm -115.25 -22.48 4.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.507 1.13 . . . . 0.0 109.317 -165.851 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.607 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -41.25 133.97 2.26 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.526 1.141 . . . . 0.0 109.303 -170.726 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 50.7 p90 -137.96 162.53 33.83 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.659 1.224 . . . . 0.0 110.948 -171.677 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 95.5 mttt -124.39 155.96 37.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.614 1.196 . . . . 0.0 109.264 176.537 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 85.6 m -85.65 128.21 34.71 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.588 1.18 . . . . 0.0 110.429 -174.798 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.675 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 94.1 m -69.91 143.97 92.59 Favored Pre-proline 0 C--N 1.326 -0.42 0 O-C-N 124.449 1.093 . . . . 0.0 108.291 -179.414 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 96.1 Cg_endo -75.91 155.2 38.73 Favored 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.41 1.742 . . . . 0.0 111.039 178.844 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 89.0 tt0 -56.46 136.15 54.07 Favored 'General case' 0 C--N 1.323 -0.557 0 O-C-N 124.46 1.1 . . . . 0.0 110.395 174.369 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 100.03 -23.76 34.75 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.479 1.112 . . . . 0.0 110.934 -178.481 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 82.7 mttt -101.65 153.42 19.78 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.49 0.759 . . . . 0.0 109.317 172.488 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.8 t-20 -135.88 -49.77 0.7 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.599 1.187 . . . . 0.0 109.301 -174.001 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 40.3 mt -87.31 156.37 19.66 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.585 1.178 . . . . 0.0 109.363 -163.801 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 96.5 m -111.51 132.0 54.83 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.579 1.174 . . . . 0.0 108.303 175.024 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.449 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 31.4 p90 -122.85 159.08 28.91 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.561 1.163 . . . . 0.0 110.958 -176.933 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.7 ptpt -133.23 145.55 50.64 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.461 1.101 . . . . 0.0 109.249 169.8 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 75.2 mtm -109.6 137.67 47.09 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.519 1.137 . . . . 0.0 111.029 179.898 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 75.8 m-85 -111.96 169.59 8.74 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.471 1.107 . . . . 0.0 111.016 170.964 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.404 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.2 mtt -114.34 143.04 45.54 Favored 'General case' 0 C--N 1.323 -0.565 0 O-C-N 124.577 1.173 . . . . 0.0 111.072 164.032 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 89.5 mmm -48.67 -31.34 6.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 0.0 111.118 -172.91 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.2 t -64.37 -66.63 0.52 Allowed 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.402 1.064 . . . . 0.0 110.056 173.276 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 62.5 t0 -94.23 82.68 4.14 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.588 1.18 . . . . 0.0 109.307 -175.752 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.433 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.23 -20.27 52.1 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.337 1.023 . . . . 0.0 109.409 174.73 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 92.5 m -71.29 -44.44 65.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 110.44 -172.236 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 35.9 mm -125.67 125.22 24.97 Favored Pre-proline 0 C--N 1.326 -0.433 0 O-C-N 124.54 1.15 . . . . 0.0 109.317 -174.468 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 67.1 Cg_endo -71.25 159.4 52.03 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.517 1.799 . . . . 0.0 110.96 178.207 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 23.1 m -113.06 -28.52 2.47 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.521 1.138 . . . . 0.0 109.306 -164.818 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 35.3 mtpt -147.43 146.45 29.58 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.586 1.179 . . . . 0.0 109.273 -179.87 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -139.78 149.64 43.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.424 1.077 . . . . 0.0 110.288 176.062 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -171.67 -171.95 37.23 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.5 1.125 . . . . 0.0 110.994 -172.156 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 38' ' ' CYS . . . . . 0.675 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 71.7 m -104.73 152.6 22.33 Favored 'General case' 0 C--N 1.326 -0.452 0 N-CA-C 108.239 -1.023 . . . . 0.0 108.239 -177.619 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.474 HD13 ' HD3' ' A' ' 43' ' ' PRO . 11.9 tt -158.12 162.26 1.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.141 . . . . 0.0 109.235 169.578 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 22.6 p-10 -89.27 -49.15 6.89 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.431 1.082 . . . . 0.0 109.274 -179.566 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.6 t -114.3 129.24 70.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.509 1.131 . . . . 0.0 109.404 -177.995 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 47.0 t -69.83 121.0 81.27 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.559 1.162 . . . . 0.0 108.194 -173.618 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 43' ' ' PRO . . . . . 0.474 ' HD3' HD13 ' A' ' 39' ' ' ILE . 56.2 Cg_endo -72.05 139.7 33.26 Favored 'Trans proline' 0 C--N 1.361 1.22 0 O-C-N 124.485 1.781 . . . . 0.0 111.083 -179.048 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.72 159.94 33.57 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 0.0 109.363 179.277 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.7 m-20 -72.43 143.27 48.56 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 0.0 109.269 -174.344 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 90.7 p -108.58 176.08 5.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 110.009 176.844 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.46 -24.89 53.88 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 0.0 109.275 -176.418 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.6 mt -97.73 -48.58 5.16 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.539 1.149 . . . . 0.0 109.289 -172.091 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.4 m -125.11 146.31 30.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.556 1.16 . . . . 0.0 109.26 -175.021 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.9 tttt -103.45 145.14 30.44 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.149 . . . . 0.0 109.332 179.82 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 97.1 m-85 -116.62 125.75 52.25 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.442 1.089 . . . . 0.0 110.955 -177.715 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 52' ' ' VAL . . . . . 0.414 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 61.3 t -124.69 130.61 73.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.409 1.068 . . . . 0.0 109.292 172.176 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 53' ' ' CYS . . . . . 0.449 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 4.5 m -121.01 163.2 18.66 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.5 1.125 . . . . 0.0 108.282 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.0 p -161.53 150.03 15.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.574 1.171 . . . . 0.0 108.275 173.875 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 47.7 p-10 -105.28 33.52 3.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 109.282 -161.33 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 56' ' ' THR . . . . . 0.419 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 67.0 p -134.38 171.16 14.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.369 1.043 . . . . 0.0 110.406 177.009 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 57.2 m-20 -78.98 135.65 36.98 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.459 1.1 . . . . 0.0 109.181 -171.221 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 73.4 mtm180 53.21 32.35 13.21 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.504 1.128 . . . . 0.0 110.353 173.029 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.419 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 26.4 p -85.72 -22.16 27.93 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.514 1.134 . . . . 0.0 108.209 -174.499 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 60' ' ' ASN . . . . . 0.605 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 51.7 p30 . . . . . 0 C--N 1.324 -0.527 0 O-C-N 124.527 1.142 . . . . 0.0 109.347 174.342 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 29.7 mmt . . . . . 0 N--CA 1.454 -0.243 0 CA-C-O 120.551 0.215 . . . . 0.0 110.939 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 2.6 mp -66.84 -179.2 0.85 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.126 . . . . 0.0 109.345 179.492 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 93.0 mttt -132.39 137.85 47.48 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 0.0 109.252 -177.555 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.648 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 67.6 m -122.27 154.87 36.98 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.466 1.104 . . . . 0.0 108.301 -178.684 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 4' ' ' ASN . . . . . 0.539 ' HB2' ' OXT' ' A' ' 60' ' ' ASN . 77.7 m-20 -89.32 144.27 26.21 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.496 1.122 . . . . 0.0 109.286 -177.388 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 84.6 mttt -137.05 -84.85 0.33 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.442 1.089 . . . . 0.0 109.257 173.612 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.559 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 57.1 tp -62.33 133.84 55.65 Favored 'General case' 0 C--N 1.323 -0.568 0 O-C-N 124.677 1.236 . . . . 0.0 109.358 -179.445 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.536 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 34.7 m -72.06 152.93 92.78 Favored Pre-proline 0 C--N 1.324 -0.522 0 O-C-N 124.667 1.23 . . . . 0.0 109.262 -179.668 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.536 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 74.6 Cg_endo -87.79 -41.66 0.44 Allowed 'Cis proline' 0 C--N 1.359 1.103 0 C-N-CA 120.932 -2.528 . . . . 0.0 110.992 3.655 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.408 ' O ' ' C ' ' A' ' 10' ' ' ALA . 50.8 mm -115.29 -15.91 9.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.415 1.072 . . . . 0.0 109.264 -169.696 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.559 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -42.5 134.29 3.1 Favored 'General case' 0 C--N 1.323 -0.557 0 O-C-N 124.558 1.161 . . . . 0.0 109.216 -171.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 34.7 p90 -136.75 155.47 49.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.542 1.151 . . . . 0.0 111.075 -172.559 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 92.2 mttt -123.03 153.6 39.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.416 1.073 . . . . 0.0 109.339 -178.987 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 91.4 m -86.01 130.06 34.65 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.505 1.128 . . . . 0.0 110.511 -172.55 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.648 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 93.6 m -69.16 146.13 96.73 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.47 1.106 . . . . 0.0 108.332 -177.638 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 84.9 Cg_endo -74.41 154.71 45.73 Favored 'Trans proline' 0 C--N 1.361 1.22 0 O-C-N 124.443 1.759 . . . . 0.0 111.024 178.156 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -55.92 135.25 52.36 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.492 1.12 . . . . 0.0 110.32 -178.842 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 99.12 -20.79 48.75 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.596 1.185 . . . . 0.0 111.133 -179.914 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 72.3 mmtt -99.2 149.95 22.56 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.385 0.697 . . . . 0.0 109.361 176.505 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.6 t-20 -135.0 -50.01 0.75 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.493 1.121 . . . . 0.0 109.256 -168.633 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 53.6 mt -87.07 156.06 19.89 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.464 1.103 . . . . 0.0 109.217 -166.499 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 99.3 m -110.31 123.23 49.45 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.384 1.052 . . . . 0.0 108.252 174.984 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.484 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 27.9 p90 -115.49 155.87 26.72 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.508 1.13 . . . . 0.0 110.94 -177.025 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.422 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 17.0 ptpt -132.1 148.07 52.47 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.603 1.19 . . . . 0.0 109.174 175.873 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 76.5 mtm -116.09 134.08 55.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 111.004 -175.381 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.409 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 74.8 m-85 -110.8 167.55 10.15 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.444 1.09 . . . . 0.0 110.911 175.055 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.418 ' O ' HD13 ' A' ' 30' ' ' LEU . 65.9 mtt -117.68 142.91 46.69 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.564 1.165 . . . . 0.0 111.003 165.498 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 91.2 mmm -46.75 -30.35 2.37 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.382 1.051 . . . . 0.0 110.918 -174.24 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.5 t -59.75 -75.97 0.05 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.466 1.104 . . . . 0.0 109.997 171.921 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 63.0 t0 -92.88 86.02 5.34 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.445 1.091 . . . . 0.0 109.445 -175.149 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.492 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -77.88 -21.22 51.63 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.482 1.114 . . . . 0.0 109.269 176.142 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 91.0 m -72.99 -43.53 62.1 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.511 1.132 . . . . 0.0 110.44 -172.161 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 41.7 mm -124.32 124.94 25.75 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 109.314 -175.911 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 33' ' ' PRO . . . . . 0.422 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 60.6 Cg_endo -68.87 158.34 58.27 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.556 1.819 . . . . 0.0 110.958 177.092 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 22.5 m -110.52 -32.65 2.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.477 1.11 . . . . 0.0 109.331 -166.206 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 31.2 mtpt -149.87 149.9 31.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.416 1.072 . . . . 0.0 109.317 178.206 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 36' ' ' ARG . . . . . 0.408 ' HB3' ' ND2' ' A' ' 60' ' ' ASN . 1.5 mpp_? -135.32 171.57 14.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.418 1.074 . . . . 0.0 110.277 176.705 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -177.66 -167.55 36.0 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.591 1.182 . . . . 0.0 111.075 -179.847 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 38' ' ' CYS . . . . . 0.641 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 83.7 m -110.58 149.07 30.92 Favored 'General case' 0 C--N 1.324 -0.526 0 N-CA-C 108.25 -1.018 . . . . 0.0 108.25 -177.417 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.459 HD13 ' HD3' ' A' ' 43' ' ' PRO . 14.0 tt -159.93 161.7 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.327 -0.395 0 O-C-N 124.515 1.134 . . . . 0.0 109.334 171.967 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.5 p-10 -88.56 -46.83 8.77 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.431 1.082 . . . . 0.0 109.345 179.761 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 66.6 t -113.67 128.81 70.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.564 1.165 . . . . 0.0 109.255 -178.829 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 49.1 t -69.47 122.32 85.2 Favored Pre-proline 0 C--N 1.328 -0.366 0 O-C-N 124.405 1.065 . . . . 0.0 108.319 -174.393 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 43' ' ' PRO . . . . . 0.459 ' HD3' HD13 ' A' ' 39' ' ' ILE . 48.2 Cg_endo -69.6 139.81 41.71 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.536 1.809 . . . . 0.0 110.936 -179.277 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.9 158.81 34.87 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.465 1.103 . . . . 0.0 109.351 -179.437 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 95.1 m-20 -74.12 145.46 44.32 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.387 1.055 . . . . 0.0 109.302 -173.691 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 86.5 p -111.56 177.43 4.65 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 0.0 109.978 176.611 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.1 mt -74.71 -32.2 62.09 Favored 'General case' 0 C--N 1.327 -0.394 0 O-C-N 124.456 1.098 . . . . 0.0 109.296 -177.512 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 94.9 mt -91.86 -47.72 7.17 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.571 1.169 . . . . 0.0 109.323 -171.266 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.1 m -124.76 147.31 29.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.551 1.157 . . . . 0.0 109.319 -175.45 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 50' ' ' LYS . . . . . 0.409 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.8 tttt -107.11 145.39 32.53 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.576 1.172 . . . . 0.0 109.269 -179.946 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 97.7 m-85 -117.52 123.86 47.3 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.524 1.14 . . . . 0.0 110.976 -177.325 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 61.2 t -125.04 131.4 72.58 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.551 0 O-C-N 124.501 1.125 . . . . 0.0 109.379 173.751 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 53' ' ' CYS . . . . . 0.484 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 20.6 m -118.1 156.43 28.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.125 . . . . 0.0 108.233 -178.569 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 3.9 p -151.84 144.21 24.08 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.468 1.105 . . . . 0.0 108.319 175.617 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.2 p-10 -102.88 34.42 2.86 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.406 1.066 . . . . 0.0 109.183 -161.153 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 77.2 p -135.08 170.55 15.74 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 110.396 176.187 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 52.6 m-20 -80.7 139.61 36.05 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.444 1.09 . . . . 0.0 109.221 -172.598 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 75.4 mtm180 54.12 33.7 18.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 110.355 171.03 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 19.2 p -85.03 -33.06 22.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 108.267 -176.872 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 60' ' ' ASN . . . . . 0.539 ' OXT' ' HB2' ' A' ' 4' ' ' ASN . 48.5 p30 . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.525 1.14 . . . . 0.0 109.319 -178.218 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 4.6 mpp? . . . . . 0 N--CA 1.454 -0.231 0 CA-C-O 120.562 0.22 . . . . 0.0 110.991 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 81.8 mt -82.35 -178.18 6.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.377 1.048 . . . . 0.0 109.176 -175.636 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 91.1 mttt -128.2 135.87 50.3 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.41 1.069 . . . . 0.0 109.301 178.534 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.65 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 82.7 m -123.63 153.12 41.19 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.452 1.095 . . . . 0.0 108.287 174.306 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 4' ' ' ASN . . . . . 0.549 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 99.2 m-20 -77.51 159.98 28.96 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.514 1.134 . . . . 0.0 109.226 -170.647 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 36.5 ttpt -137.64 -84.91 0.31 Allowed 'General case' 0 C--N 1.327 -0.413 0 O-C-N 124.514 1.133 . . . . 0.0 109.293 179.503 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.629 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 50.3 tp -106.83 138.42 43.02 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.519 1.137 . . . . 0.0 109.397 -178.351 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.481 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.0 m -61.46 151.3 77.81 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.411 1.069 . . . . 0.0 109.243 175.469 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.481 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 86.2 Cg_endo -83.75 -41.07 0.7 Allowed 'Cis proline' 0 C--N 1.36 1.168 0 C-N-CA 121.061 -2.475 . . . . 0.0 110.993 3.197 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.407 ' O ' ' C ' ' A' ' 10' ' ' ALA . 50.9 mm -115.92 -23.84 3.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.423 1.077 . . . . 0.0 109.29 -165.418 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.629 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -42.87 134.12 3.41 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.387 1.054 . . . . 0.0 109.335 -171.493 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 52.3 p90 -140.49 164.92 28.86 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 0.0 110.978 -171.426 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 97.8 mttt -109.93 147.91 32.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.35 1.031 . . . . 0.0 109.343 172.338 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 97.7 m -84.97 124.94 32.26 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.398 1.061 . . . . 0.0 110.423 174.84 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.586 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 93.7 m -69.26 142.18 92.24 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.577 1.173 . . . . 0.0 108.347 -170.14 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.41 ' HG2' ' CD ' ' A' ' 18' ' ' LYS . 97.0 Cg_endo -71.87 154.28 58.48 Favored 'Trans proline' 0 C--N 1.359 1.118 0 O-C-N 124.515 1.797 . . . . 0.0 110.999 173.547 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.9 135.7 56.92 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.559 1.162 . . . . 0.0 110.314 178.94 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 99.74 -22.25 41.28 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.402 1.063 . . . . 0.0 111.021 177.706 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.735 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -90.0 154.23 19.98 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 0.76 . . . . 0.0 109.289 177.267 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 39.9 t30 -152.78 -29.02 0.15 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.486 1.116 . . . . 0.0 109.334 -165.464 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 39.2 mt -93.6 152.7 18.84 Favored 'General case' 0 C--N 1.323 -0.563 0 O-C-N 124.644 1.215 . . . . 0.0 109.346 -179.183 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.515 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 92.4 m -113.44 133.46 55.19 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.426 1.079 . . . . 0.0 108.294 169.827 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.425 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 26.9 p90 -122.17 156.47 33.62 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.605 1.191 . . . . 0.0 110.986 -176.11 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 15.6 ptpt -131.96 149.93 52.29 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.364 1.04 . . . . 0.0 109.318 169.379 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 24' ' ' MET . . . . . 0.417 ' HB2' ' HB2' ' A' ' 35' ' ' LYS . 76.8 mtp -117.26 136.42 53.1 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.366 1.041 . . . . 0.0 110.951 -175.569 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 96.3 m-85 -114.36 165.63 12.51 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 111.027 175.298 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.409 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.7 mtt -114.72 142.4 46.56 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.447 1.092 . . . . 0.0 111.08 164.582 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.3 mmm -47.4 -30.65 3.44 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.612 1.195 . . . . 0.0 111.023 -173.596 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.3 t -65.04 -66.63 0.52 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.616 1.198 . . . . 0.0 109.946 173.28 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 63.2 t0 -95.16 83.48 3.91 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.576 1.173 . . . . 0.0 109.294 -175.098 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.452 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.54 -19.97 51.71 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.532 1.145 . . . . 0.0 109.24 175.349 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 94.6 m -72.53 -45.23 60.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.552 1.157 . . . . 0.0 110.352 -171.508 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.7 mm -125.61 124.97 25.01 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.616 1.198 . . . . 0.0 109.295 -174.079 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 73.1 Cg_endo -72.58 156.82 53.46 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.594 1.839 . . . . 0.0 111.039 178.026 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 34.5 m -117.54 -22.52 4.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.552 1.157 . . . . 0.0 109.351 -165.572 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.417 ' HB2' ' HB2' ' A' ' 24' ' ' MET . 47.4 mtpt -140.7 135.95 32.12 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.558 1.161 . . . . 0.0 109.285 -179.497 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.3 mpp_? -139.99 150.06 44.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.411 1.069 . . . . 0.0 110.341 176.708 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -178.36 -164.96 32.28 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.518 1.136 . . . . 0.0 111.063 -176.402 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 38' ' ' CYS . . . . . 0.65 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 65.6 m -107.3 152.9 23.5 Favored 'General case' 0 C--N 1.326 -0.414 0 N-CA-C 108.334 -0.987 . . . . 0.0 108.334 -175.687 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.473 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.7 tt -160.26 162.19 1.29 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.541 0 O-C-N 124.581 1.176 . . . . 0.0 109.272 168.79 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.2 p-10 -89.97 -48.22 7.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.352 1.032 . . . . 0.0 109.231 179.204 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 66.6 t -114.0 127.27 71.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.521 1.138 . . . . 0.0 109.246 -177.278 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 47.5 t -69.93 123.53 88.89 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.581 1.175 . . . . 0.0 108.341 -173.154 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 43' ' ' PRO . . . . . 0.473 ' HD3' HD13 ' A' ' 39' ' ' ILE . 56.9 Cg_endo -71.18 138.99 34.48 Favored 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.466 1.771 . . . . 0.0 111.006 -179.736 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.89 157.69 36.94 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.412 1.07 . . . . 0.0 109.337 -178.834 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 95.4 m-20 -74.13 143.85 45.14 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.474 1.109 . . . . 0.0 109.365 -174.243 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 86.8 p -111.26 176.69 4.92 Favored 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.561 1.163 . . . . 0.0 109.959 178.487 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.02 -27.06 57.22 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.42 1.075 . . . . 0.0 109.298 -176.876 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.0 mt -95.4 -48.5 5.84 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.53 1.144 . . . . 0.0 109.318 -172.167 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 28.7 m -124.71 146.87 29.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.502 1.126 . . . . 0.0 109.169 -175.54 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.8 tttt -106.21 145.36 31.65 Favored 'General case' 0 C--N 1.327 -0.386 0 O-C-N 124.395 1.06 . . . . 0.0 109.312 178.805 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.0 m-85 -116.44 126.9 54.06 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.478 1.111 . . . . 0.0 111.04 -178.606 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 62.0 t -124.74 127.85 72.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.132 . . . . 0.0 109.285 173.402 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 53' ' ' CYS . . . . . 0.425 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 8.9 m -119.67 161.68 20.29 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.573 1.171 . . . . 0.0 108.37 -179.187 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.1 p -160.05 149.96 18.21 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.527 1.142 . . . . 0.0 108.268 175.595 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.6 p-10 -104.07 33.41 3.47 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.527 1.142 . . . . 0.0 109.327 -156.258 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 56' ' ' THR . . . . . 0.416 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 77.1 p -135.94 172.81 12.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.558 1.161 . . . . 0.0 110.381 175.227 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 32.2 m-20 -75.56 137.46 40.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.586 1.179 . . . . 0.0 109.172 -172.831 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 76.0 mtm180 49.89 32.44 5.5 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.408 1.068 . . . . 0.0 110.254 171.982 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.515 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 23.0 p -82.69 -21.7 34.81 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.56 1.162 . . . . 0.0 108.328 -175.455 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 60' ' ' ASN . . . . . 0.549 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 43.3 p30 . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.496 1.123 . . . . 0.0 109.33 175.119 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 97.3 mtp . . . . . 0 N--CA 1.452 -0.34 0 CA-C-O 120.387 0.137 . . . . 0.0 111.056 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 4.0 mp -66.0 179.09 0.96 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.546 1.154 . . . . 0.0 109.377 -168.059 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 28.4 mmtp -121.82 137.07 54.92 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.416 1.072 . . . . 0.0 109.315 177.587 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.698 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 67.7 m -120.54 149.98 41.57 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 108.306 178.706 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 4' ' ' ASN . . . . . 0.56 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 96.6 m-20 -80.18 153.41 28.63 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 0.0 109.385 -173.453 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 65.0 mmtt -136.3 -84.77 0.36 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.387 1.054 . . . . 0.0 109.335 178.661 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.645 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 51.2 tp -87.08 137.34 32.43 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 0.0 109.326 -179.876 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.493 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.6 m -64.0 153.32 85.2 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.116 . . . . 0.0 109.294 176.789 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.493 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 96.4 Cg_endo -84.48 -43.2 0.45 Allowed 'Cis proline' 0 C--N 1.36 1.152 0 C-N-CA 120.922 -2.532 . . . . 0.0 111.051 1.259 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.401 ' O ' ' C ' ' A' ' 10' ' ' ALA . 50.5 mm -116.74 -15.94 9.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 109.267 -165.652 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.645 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -43.32 133.03 4.28 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.298 0.999 . . . . 0.0 109.3 -173.02 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 52.3 p90 -137.24 161.64 35.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.125 . . . . 0.0 111.021 -172.758 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 95.8 mttt -124.87 156.98 37.03 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.571 1.17 . . . . 0.0 109.284 176.153 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 88.2 m -84.05 129.03 34.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.39 1.056 . . . . 0.0 110.388 -175.696 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.661 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 84.3 m -69.21 149.57 97.5 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.132 . . . . 0.0 108.299 -177.278 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.423 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 73.8 Cg_endo -70.81 155.76 61.87 Favored 'Trans proline' 0 C--N 1.362 1.245 0 O-C-N 124.386 1.729 . . . . 0.0 110.985 177.838 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -58.12 132.23 52.88 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.445 1.09 . . . . 0.0 110.273 176.563 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 95.53 -18.3 57.66 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.622 1.202 . . . . 0.0 110.997 178.418 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.423 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 12.4 mptt -93.51 149.73 21.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 0.742 . . . . 0.0 109.327 173.278 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.7 t-20 -136.12 -49.38 0.68 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.387 1.055 . . . . 0.0 109.182 -169.405 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 44.7 mt -87.37 154.98 20.24 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.413 1.071 . . . . 0.0 109.339 -165.663 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 96.4 m -112.75 127.59 56.18 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.577 1.173 . . . . 0.0 108.345 175.575 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.502 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 30.4 p90 -120.2 159.33 25.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.555 1.16 . . . . 0.0 110.993 -176.518 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 14.1 ptpt -133.23 148.83 52.01 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.495 1.122 . . . . 0.0 109.336 171.935 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 91.1 mtp -110.25 138.55 46.48 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.508 1.13 . . . . 0.0 111.049 -177.63 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 96.5 m-85 -116.42 168.54 10.06 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.529 1.143 . . . . 0.0 110.976 172.381 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.421 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.9 mtt -117.01 141.98 47.54 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.499 1.124 . . . . 0.0 111.014 165.032 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.6 mmm -48.59 -31.52 6.74 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.464 1.102 . . . . 0.0 110.965 -171.659 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.0 t -62.28 -71.41 0.16 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.12 . . . . 0.0 110.061 170.93 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 62.5 t0 -90.94 83.51 5.66 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.127 . . . . 0.0 109.263 -175.042 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.421 HD13 ' O ' ' A' ' 26' ' ' MET . 0.0 OUTLIER -78.57 -20.51 50.4 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.427 1.08 . . . . 0.0 109.363 174.16 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 92.0 m -71.41 -44.94 63.95 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.524 1.14 . . . . 0.0 110.396 -170.676 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 37.0 mm -125.28 125.01 25.22 Favored Pre-proline 0 C--N 1.324 -0.53 0 O-C-N 124.513 1.133 . . . . 0.0 109.261 -174.368 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 64.3 Cg_endo -72.03 158.22 52.88 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.47 1.773 . . . . 0.0 111.029 178.888 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 31.9 m -116.45 -23.36 4.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.453 1.096 . . . . 0.0 109.177 -165.24 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 35.1 mtpt -144.23 144.19 31.4 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.543 1.152 . . . . 0.0 109.263 178.974 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.1 mpp_? -138.94 150.14 45.56 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.463 1.102 . . . . 0.0 110.325 172.385 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -173.68 -171.17 37.93 Favored Glycine 0 CA--C 1.529 0.913 0 O-C-N 124.6 1.188 . . . . 0.0 111.072 -174.299 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 38' ' ' CYS . . . . . 0.698 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 73.9 m -107.04 152.72 23.63 Favored 'General case' 0 C--N 1.324 -0.504 0 N-CA-C 108.298 -1.001 . . . . 0.0 108.298 -176.191 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.458 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.2 tt -159.94 161.88 1.4 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.59 1.181 . . . . 0.0 109.217 169.176 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 24.5 p-10 -88.92 -47.07 8.42 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.64 1.213 . . . . 0.0 109.368 179.824 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.7 t -114.05 129.56 69.78 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.429 0 O-C-N 124.441 1.088 . . . . 0.0 109.26 -179.015 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 46.6 t -69.99 122.58 86.52 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 108.366 -173.565 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 43' ' ' PRO . . . . . 0.458 ' HD3' HD13 ' A' ' 39' ' ' ILE . 46.3 Cg_endo -70.23 138.63 36.75 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.506 1.793 . . . . 0.0 110.938 -178.73 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.45 158.07 36.69 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.432 1.083 . . . . 0.0 109.262 179.946 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 95.6 m-20 -74.05 143.18 45.58 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.513 1.133 . . . . 0.0 109.301 -174.214 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 94.7 p -109.07 176.31 5.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.581 1.175 . . . . 0.0 109.92 176.991 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.1 mt -75.65 -25.75 57.11 Favored 'General case' 0 N--CA 1.452 -0.358 0 O-C-N 124.484 1.115 . . . . 0.0 109.426 -177.214 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.2 mt -96.32 -49.53 5.16 Favored 'General case' 0 C--N 1.327 -0.402 0 O-C-N 124.387 1.054 . . . . 0.0 109.229 -172.137 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.6 m -124.44 145.48 31.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.459 1.099 . . . . 0.0 109.362 -175.006 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.8 tttt -105.4 145.53 30.68 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.587 1.179 . . . . 0.0 109.295 179.868 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.3 m-85 -116.78 125.99 52.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.102 . . . . 0.0 111.017 -178.558 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 52' ' ' VAL . . . . . 0.411 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 60.4 t -124.1 129.37 74.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.552 1.158 . . . . 0.0 109.267 172.955 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 53' ' ' CYS . . . . . 0.502 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 9.8 m -119.08 162.07 19.21 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.44 1.088 . . . . 0.0 108.232 -178.523 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.1 p -157.89 149.64 21.8 Favored 'General case' 0 C--N 1.327 -0.396 0 O-C-N 124.507 1.129 . . . . 0.0 108.285 173.488 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 47.7 p-10 -104.75 32.56 4.06 Favored 'General case' 0 C--N 1.323 -0.585 0 O-C-N 124.447 1.092 . . . . 0.0 109.299 -160.128 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 56' ' ' THR . . . . . 0.414 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 71.9 p -134.26 170.69 15.32 Favored 'General case' 0 C--N 1.327 -0.407 0 O-C-N 124.41 1.069 . . . . 0.0 110.433 176.449 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 53.9 m-20 -77.18 135.62 38.53 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.598 1.186 . . . . 0.0 109.305 -172.024 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 47.1 mtm180 55.04 30.41 14.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.551 1.157 . . . . 0.0 110.284 171.101 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.414 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 29.7 p -85.04 -23.1 28.74 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.486 1.116 . . . . 0.0 108.142 -173.586 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 60' ' ' ASN . . . . . 0.56 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 50.5 p30 . . . . . 0 C--N 1.324 -0.521 0 O-C-N 124.455 1.097 . . . . 0.0 109.371 177.394 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 46.4 mmtm . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.385 -0.598 . . . . 0.0 109.385 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.764 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 78.4 m -113.45 147.13 38.41 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.556 1.16 . . . . 0.0 108.337 178.719 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 9.9 t30 -91.92 133.17 35.92 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.538 1.149 . . . . 0.0 109.318 -171.379 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 30.9 mmmt -130.93 -82.7 0.53 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.546 1.154 . . . . 0.0 109.273 -172.573 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.522 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 59.5 tp -84.82 132.72 34.37 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.516 1.135 . . . . 0.0 109.275 -178.68 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.495 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 34.4 m -68.01 152.81 96.14 Favored Pre-proline 0 C--N 1.327 -0.412 0 O-C-N 124.485 1.116 . . . . 0.0 109.326 178.946 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . 0.495 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 92.4 Cg_endo -83.83 -40.79 0.73 Allowed 'Cis proline' 0 C--N 1.359 1.127 0 C-N-CA 121.048 -2.48 . . . . 0.0 111.009 1.869 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . 0.428 ' O ' ' C ' ' A' ' 10' ' ' ALA . 50.1 mm -115.43 -22.75 4.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 109.314 -167.246 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.522 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -41.4 135.25 2.07 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.581 1.176 . . . . 0.0 109.347 -170.759 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 44.5 p90 -137.85 162.76 33.15 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.487 1.117 . . . . 0.0 110.925 -168.108 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 95.5 mttt -115.53 149.53 38.03 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.559 1.162 . . . . 0.0 109.315 174.327 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 93.2 m -87.25 125.27 34.1 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.44 1.088 . . . . 0.0 110.461 -174.92 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.53 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 84.1 m -69.46 147.11 96.79 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.446 1.091 . . . . 0.0 108.347 -179.233 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . 0.4 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 72.9 Cg_endo -72.46 154.7 55.59 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.387 1.73 . . . . 0.0 110.979 178.665 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.36 133.18 54.92 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.437 1.086 . . . . 0.0 110.228 175.731 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 98.52 -23.67 35.27 Favored Glycine 0 CA--C 1.531 1.086 0 O-C-N 124.456 1.098 . . . . 0.0 110.997 -179.493 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.708 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -92.94 151.94 19.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.618 0.834 . . . . 0.0 109.308 174.881 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.6 t-20 -135.69 -48.56 0.69 Allowed 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.506 1.129 . . . . 0.0 109.222 -172.071 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 50.5 mt -87.73 156.03 19.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 109.321 -166.205 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 99.0 m -113.35 135.65 53.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.601 1.188 . . . . 0.0 108.309 173.221 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.475 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 36.0 p90 -123.3 158.62 30.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.128 . . . . 0.0 110.938 -178.512 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.447 ' HB3' ' HB2' ' A' ' 60' ' ' ASN . 17.7 ptpt -129.89 148.31 51.74 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.596 1.185 . . . . 0.0 109.251 168.912 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 89.9 mtp -111.22 137.8 48.47 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.461 1.1 . . . . 0.0 110.97 -176.097 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 93.2 m-85 -114.31 165.79 12.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.127 . . . . 0.0 110.97 174.739 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 94.7 mtp -122.3 145.17 48.49 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.497 1.123 . . . . 0.0 111.026 173.074 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 95.0 mmm -52.53 -23.51 6.43 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.454 1.096 . . . . 0.0 110.998 176.201 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.1 t -71.42 -69.96 0.35 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.454 1.096 . . . . 0.0 110.07 169.449 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 66.1 t0 -102.22 91.27 4.22 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 109.242 -173.937 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.424 HD13 ' HA ' ' A' ' 30' ' ' LEU . 2.2 mm? -80.26 -29.54 38.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.111 . . . . 0.0 109.343 175.332 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 97.8 m -66.89 -42.81 84.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 110.365 -169.647 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.6 mm -125.12 126.06 25.23 Favored Pre-proline 0 C--N 1.324 -0.534 0 O-C-N 124.424 1.078 . . . . 0.0 109.292 -175.161 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 57.8 Cg_endo -69.48 155.28 67.27 Favored 'Trans proline' 0 C--N 1.362 1.253 0 O-C-N 124.469 1.773 . . . . 0.0 110.924 179.107 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 31.2 m -114.02 -22.83 4.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.531 1.144 . . . . 0.0 109.253 -163.633 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 31.4 mtpt -144.8 144.81 31.35 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.497 1.123 . . . . 0.0 109.316 179.719 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.3 mpp_? -139.39 150.67 45.56 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.525 1.141 . . . . 0.0 110.254 172.786 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -175.56 -168.84 36.53 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.432 1.083 . . . . 0.0 111.067 -175.081 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . 0.764 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 75.1 m -110.85 153.49 25.35 Favored 'General case' 0 C--N 1.325 -0.458 0 N-CA-C 108.302 -0.999 . . . . 0.0 108.302 -175.333 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.477 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.4 tt -160.38 162.35 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.521 1.138 . . . . 0.0 109.262 169.089 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 26.0 p-10 -88.34 -47.96 8.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.371 1.044 . . . . 0.0 109.279 179.24 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.9 t -113.8 128.47 70.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.418 0 O-C-N 124.487 1.117 . . . . 0.0 109.319 -179.047 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.5 t -69.67 123.32 88.31 Favored Pre-proline 0 C--N 1.326 -0.446 0 O-C-N 124.518 1.136 . . . . 0.0 108.418 -173.116 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . 0.477 ' HD3' HD13 ' A' ' 39' ' ' ILE . 52.0 Cg_endo -70.54 138.69 35.88 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.51 1.795 . . . . 0.0 111.081 -178.933 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.59 156.55 38.74 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.425 1.078 . . . . 0.0 109.245 -179.215 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 91.7 m-20 -73.71 142.07 46.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.494 1.121 . . . . 0.0 109.317 -174.005 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 95.5 p -109.01 175.25 5.53 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.436 1.085 . . . . 0.0 109.951 177.418 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.1 mt -74.98 -27.22 60.07 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 0.0 109.38 -178.898 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.4 mt -90.94 -51.31 5.41 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.512 1.132 . . . . 0.0 109.382 -173.423 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.1 m -124.92 146.47 30.49 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.438 1.086 . . . . 0.0 109.244 -175.65 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.7 tttt -105.72 145.32 31.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.532 1.145 . . . . 0.0 109.276 178.337 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.6 m-85 -116.52 127.33 54.44 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.485 1.116 . . . . 0.0 111.049 -178.674 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . 0.445 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 60.1 t -125.18 127.24 72.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.604 1.19 . . . . 0.0 109.313 171.87 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . 0.475 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 10.6 m -118.48 165.33 14.04 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.112 . . . . 0.0 108.37 -176.929 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 24.8 p -150.14 152.87 35.38 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.492 1.12 . . . . 0.0 108.28 175.812 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 48.9 p-10 -99.24 36.84 1.65 Allowed 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.451 1.094 . . . . 0.0 109.359 178.912 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 58.4 p -133.85 168.94 17.84 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.554 1.159 . . . . 0.0 110.41 -178.174 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 55.7 m-20 -88.01 139.44 30.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.132 . . . . 0.0 109.268 -177.514 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 16.0 mtt180 49.09 51.63 15.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.387 1.054 . . . . 0.0 110.208 169.489 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 13.0 p -87.95 -34.29 18.15 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.484 1.115 . . . . 0.0 108.335 178.133 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . 0.646 ' OXT' ' OD1' ' A' ' 60' ' ' ASN . 35.4 p30 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.536 1.148 . . . . 0.0 109.331 -166.358 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 46.6 mmtm . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.654 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 72.8 m -124.96 156.65 37.7 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.646 1.216 . . . . 0.0 108.268 175.881 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . 0.594 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 97.1 m-20 -81.26 156.23 25.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.597 1.185 . . . . 0.0 109.222 -177.245 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 39.3 ttpt -139.76 -84.68 0.24 Allowed 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.601 1.188 . . . . 0.0 109.344 177.327 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.667 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 49.8 tp -90.0 137.48 32.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.429 1.081 . . . . 0.0 109.223 -178.557 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.503 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 34.9 m -64.8 153.16 88.73 Favored Pre-proline 0 C--N 1.327 -0.41 0 O-C-N 124.377 1.048 . . . . 0.0 109.247 176.113 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . 0.503 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 97.4 Cg_endo -84.36 -42.73 0.5 Allowed 'Cis proline' 0 C--N 1.361 1.214 0 C-N-CA 121.044 -2.482 . . . . 0.0 111.102 1.638 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 51.1 mm -116.63 -16.67 8.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.409 1.068 . . . . 0.0 109.315 -164.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.667 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -43.3 132.36 4.44 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.613 1.196 . . . . 0.0 109.339 -173.468 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 54.9 p90 -135.26 165.27 25.81 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.391 1.057 . . . . 0.0 111.025 -173.001 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 11.0 ptmt -126.62 149.63 49.37 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.561 1.163 . . . . 0.0 109.268 -177.897 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 86.4 m -86.62 121.68 29.49 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.104 . . . . 0.0 110.403 179.58 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.654 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 89.2 m -69.72 139.4 88.61 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.406 1.066 . . . . 0.0 108.256 -174.812 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 97.8 Cg_endo -74.59 155.29 44.96 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.512 1.796 . . . . 0.0 110.921 176.557 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -56.28 136.57 53.17 Favored 'General case' 0 C--N 1.327 -0.4 0 O-C-N 124.572 1.17 . . . . 0.0 110.319 173.743 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 101.63 -27.93 18.28 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.423 1.077 . . . . 0.0 111.006 -175.279 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 81.9 mttt -100.05 156.3 17.25 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 0.78 . . . . 0.0 109.248 172.271 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . 0.404 ' H ' ' H ' ' A' ' 20' ' ' LEU . 39.3 t30 -153.66 -30.56 0.12 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.527 1.142 . . . . 0.0 109.306 -170.028 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.404 ' H ' ' H ' ' A' ' 19' ' ' ASN . 39.3 mt -93.23 157.94 16.01 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 109.284 -175.15 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.439 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 76.8 m -112.67 138.77 48.99 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.546 1.154 . . . . 0.0 108.255 171.335 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.406 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 20.1 p90 -123.31 157.12 33.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.1 . . . . 0.0 111.019 -176.456 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.9 ptpt -135.63 142.24 45.17 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.569 1.168 . . . . 0.0 109.293 163.063 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 75.4 mtm -110.78 139.6 45.94 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.513 1.133 . . . . 0.0 110.962 -178.845 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.431 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 88.6 m-85 -113.9 167.98 10.19 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.666 1.229 . . . . 0.0 110.967 174.639 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.411 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.0 mtt -117.2 142.3 47.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.14 . . . . 0.0 110.976 164.529 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.4 mmm -48.49 -28.22 3.2 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.458 1.099 . . . . 0.0 111.013 -172.516 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.0 t -60.57 -76.16 0.05 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.467 1.105 . . . . 0.0 110.051 170.574 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 63.4 t0 -91.66 85.33 5.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.457 1.098 . . . . 0.0 109.279 -175.149 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.506 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.3 -20.01 52.4 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.436 1.085 . . . . 0.0 109.338 174.894 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 96.6 m -71.6 -44.96 63.51 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.384 1.052 . . . . 0.0 110.362 -172.383 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 39.2 mm -125.12 126.53 25.19 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.509 1.131 . . . . 0.0 109.249 -175.084 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 60.3 Cg_endo -70.09 158.73 55.59 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.502 1.791 . . . . 0.0 111.074 179.02 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 26.7 m -112.3 -27.5 2.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.537 0 O-C-N 124.555 1.159 . . . . 0.0 109.362 -166.783 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 41.7 mtpt -143.78 139.92 29.64 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.555 1.159 . . . . 0.0 109.332 179.865 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -139.74 154.01 47.33 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.353 1.033 . . . . 0.0 110.26 176.358 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 174.88 -160.4 29.43 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.543 1.152 . . . . 0.0 110.923 -177.71 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . 0.646 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 56.3 m -100.99 154.97 18.25 Favored 'General case' 0 C--N 1.326 -0.429 0 N-CA-C 108.307 -0.998 . . . . 0.0 108.307 -176.231 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 13.3 tt -157.14 156.61 4.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.577 1.173 . . . . 0.0 109.277 175.23 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 19.8 p-10 -90.99 -54.67 3.86 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.437 1.086 . . . . 0.0 109.276 177.831 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 63.4 t -117.03 119.12 61.03 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.561 0 O-C-N 124.527 1.142 . . . . 0.0 109.364 -175.321 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 41.0 t -70.93 118.07 62.01 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.373 1.045 . . . . 0.0 108.315 -178.066 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 73.4 Cg_endo -75.84 146.03 29.31 Favored 'Trans proline' 0 C--N 1.359 1.088 0 O-C-N 124.488 1.783 . . . . 0.0 110.98 178.583 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -67.38 162.73 22.32 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.45 1.094 . . . . 0.0 109.352 179.041 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 95.9 m-20 -71.96 144.5 48.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.471 1.107 . . . . 0.0 109.214 -172.243 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 85.7 p -109.25 176.56 5.04 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.598 1.186 . . . . 0.0 109.966 179.1 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.06 -26.97 57.05 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.547 1.155 . . . . 0.0 109.282 -176.375 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.1 mt -96.06 -48.53 5.64 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 109.201 -171.92 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 27.6 m -124.75 147.76 29.27 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.544 0 O-C-N 124.523 1.14 . . . . 0.0 109.271 -175.335 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . 0.431 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.8 tttt -104.57 144.97 30.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.403 1.065 . . . . 0.0 109.306 177.976 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.2 m-85 -115.82 127.54 55.14 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.472 1.107 . . . . 0.0 111.017 -177.158 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . 0.406 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 61.5 t -124.3 133.35 69.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 109.32 169.629 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 11.8 m -125.27 163.23 22.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.396 1.06 . . . . 0.0 108.332 174.775 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.9 p -162.85 149.81 13.0 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.425 1.078 . . . . 0.0 108.315 174.722 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.0 p-10 -105.03 33.32 3.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.397 1.061 . . . . 0.0 109.229 -159.183 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . 0.421 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 66.3 p -135.02 171.2 14.76 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.656 1.222 . . . . 0.0 110.26 176.364 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 53.6 m-20 -77.01 134.13 38.92 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.46 1.1 . . . . 0.0 109.298 -169.841 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 76.1 mtm180 50.54 33.02 7.32 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.545 1.153 . . . . 0.0 110.398 174.04 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . 0.439 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 28.5 p -80.44 -20.67 43.31 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.539 1.149 . . . . 0.0 108.22 -176.679 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . 0.594 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 43.8 p30 . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.486 1.116 . . . . 0.0 109.243 172.599 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 45.7 mmtm . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.224 -0.658 . . . . 0.0 109.224 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.666 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 56.9 m -121.04 149.41 42.73 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.55 1.156 . . . . 0.0 108.249 174.835 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . 0.551 ' HB2' ' OXT' ' A' ' 60' ' ' ASN . 88.2 m-20 -80.13 149.26 30.63 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.486 1.116 . . . . 0.0 109.126 -176.25 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 20.9 mmmt -138.6 -83.68 0.29 Allowed 'General case' 0 C--N 1.328 -0.348 0 O-C-N 124.395 1.06 . . . . 0.0 109.23 -177.932 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.663 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 54.8 tp -84.27 135.53 34.3 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.447 1.092 . . . . 0.0 109.307 -178.865 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.521 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 34.8 m -66.11 153.84 91.13 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.586 1.179 . . . . 0.0 109.342 177.871 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . 0.521 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 97.3 Cg_endo -84.16 -42.52 0.53 Allowed 'Cis proline' 0 C--N 1.36 1.134 0 C-N-CA 120.957 -2.518 . . . . 0.0 111.086 1.156 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 50.9 mm -116.44 -15.85 9.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.659 1.224 . . . . 0.0 109.274 -167.212 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.663 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -43.96 134.49 4.56 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.539 1.149 . . . . 0.0 109.325 -173.26 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 52.4 p90 -134.23 161.1 35.85 Favored 'General case' 0 C--N 1.323 -0.577 0 O-C-N 124.632 1.208 . . . . 0.0 111.112 -174.548 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 93.0 mttt -122.04 155.07 36.4 Favored 'General case' 0 C--N 1.323 -0.564 0 O-C-N 124.538 1.149 . . . . 0.0 109.292 177.019 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 87.2 m -84.88 128.46 34.63 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.504 1.127 . . . . 0.0 110.426 -176.06 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.666 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 88.1 m -68.79 144.82 96.36 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 108.303 -179.789 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . 0.404 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 72.5 Cg_endo -75.51 153.82 39.68 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.514 1.797 . . . . 0.0 110.923 -179.347 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -57.22 134.91 56.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 110.24 179.947 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.68 -17.94 58.08 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.399 1.062 . . . . 0.0 111.011 -178.928 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.404 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 71.8 mmtt -103.85 149.66 24.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.44 0.729 . . . . 0.0 109.424 174.315 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.7 t-20 -135.1 -49.49 0.74 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.103 . . . . 0.0 109.266 -167.323 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 35.3 mt -87.0 157.47 19.44 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.531 1.144 . . . . 0.0 109.276 -168.876 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 58.6 m -111.76 135.7 52.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.559 1.162 . . . . 0.0 108.36 171.113 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.485 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 38.7 p90 -124.11 157.92 33.47 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.506 1.129 . . . . 0.0 110.96 179.394 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.427 ' HE3' ' HA ' ' A' ' 60' ' ' ASN . 16.2 ptpt -130.52 148.13 52.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.59 1.181 . . . . 0.0 109.289 174.119 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 77.0 mtm -114.22 134.19 55.09 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.546 1.153 . . . . 0.0 110.95 -175.026 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 75.0 m-85 -111.92 169.0 9.14 Favored 'General case' 0 C--N 1.323 -0.572 0 O-C-N 124.478 1.111 . . . . 0.0 111.121 174.003 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 67.1 mtt -115.09 143.3 45.42 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 110.988 163.772 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 91.8 mmm -47.73 -30.21 3.7 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.533 1.146 . . . . 0.0 111.019 -173.041 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.3 t -61.08 -76.51 0.05 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.43 1.081 . . . . 0.0 110.059 170.884 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 61.6 t0 -88.45 83.92 6.82 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.476 1.11 . . . . 0.0 109.255 -174.785 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.489 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -77.61 -20.59 53.67 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.454 1.096 . . . . 0.0 109.358 174.498 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 94.4 m -71.64 -44.81 63.69 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.435 1.085 . . . . 0.0 110.379 -172.003 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 37.2 mm -125.81 125.44 24.88 Favored Pre-proline 0 C--N 1.324 -0.517 0 O-C-N 124.442 1.089 . . . . 0.0 109.303 -174.629 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . 0.41 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 73.7 Cg_endo -71.71 159.54 50.59 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.498 1.788 . . . . 0.0 110.922 178.517 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 20.7 m -111.21 -33.4 2.28 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.55 0 O-C-N 124.485 1.115 . . . . 0.0 109.335 -166.398 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 34.6 mtpt -149.99 148.62 29.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.52 1.137 . . . . 0.0 109.242 179.906 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . 0.5 ' HD3' ' N ' ' A' ' 36' ' ' ARG . 0.5 OUTLIER -133.65 170.19 15.9 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.567 1.167 . . . . 0.0 110.264 176.311 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -176.75 -171.39 40.34 Favored Glycine 0 CA--C 1.528 0.873 0 O-C-N 124.504 1.128 . . . . 0.0 111.069 -178.592 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . 0.659 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 89.8 m -108.37 150.45 27.34 Favored 'General case' 0 C--N 1.327 -0.396 0 N-CA-C 108.26 -1.015 . . . . 0.0 108.26 -177.731 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.441 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.5 tt -160.02 163.5 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.513 1.133 . . . . 0.0 109.35 170.122 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.1 p-10 -88.28 -47.19 8.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 0.0 109.288 177.871 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.8 t -114.44 127.6 71.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.556 1.16 . . . . 0.0 109.263 -179.619 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 54.0 t -69.43 124.91 91.48 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.433 1.083 . . . . 0.0 108.335 -174.771 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . 0.441 ' HD3' HD13 ' A' ' 39' ' ' ILE . 50.0 Cg_endo -69.39 140.72 44.8 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.505 1.792 . . . . 0.0 110.951 -179.625 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.11 159.51 33.76 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 -179.511 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.3 m-20 -72.46 143.04 48.59 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.473 1.108 . . . . 0.0 109.246 -173.743 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 95.8 p -108.44 176.03 5.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.122 . . . . 0.0 109.94 177.301 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.3 mt -76.36 -24.76 54.2 Favored 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.466 1.104 . . . . 0.0 109.333 -176.863 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.5 mt -97.51 -48.99 5.06 Favored 'General case' 0 C--N 1.323 -0.575 0 O-C-N 124.53 1.144 . . . . 0.0 109.277 -172.651 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.3 m -124.99 146.65 30.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 109.373 -174.733 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.9 tttt -104.42 145.23 30.56 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.118 . . . . 0.0 109.304 179.634 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.2 m-85 -117.08 126.0 52.16 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.392 1.058 . . . . 0.0 111.0 -177.804 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . 0.407 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 60.6 t -125.53 130.71 72.68 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.37 1.044 . . . . 0.0 109.327 173.074 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . 0.485 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 7.9 m -118.38 161.79 19.38 Favored 'General case' 0 C--N 1.323 -0.564 0 O-C-N 124.472 1.107 . . . . 0.0 108.302 -179.286 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.9 p -158.01 148.71 20.75 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.615 1.197 . . . . 0.0 108.37 174.72 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 48.8 p-10 -105.45 32.27 4.39 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.486 1.116 . . . . 0.0 109.194 -161.006 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . 0.401 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 66.5 p -134.35 169.95 16.46 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.441 1.088 . . . . 0.0 110.389 176.753 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 55.4 m-20 -77.26 135.44 38.44 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.396 1.06 . . . . 0.0 109.291 -171.205 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 46.7 mtm180 55.05 30.01 13.45 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.396 1.06 . . . . 0.0 110.375 171.409 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . 0.401 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 31.3 p -83.96 -26.23 29.43 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.633 1.208 . . . . 0.0 108.254 -175.685 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . 0.743 ' OXT' ' OD1' ' A' ' 60' ' ' ASN . 50.6 p-10 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.439 1.087 . . . . 0.0 109.237 173.219 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 45.0 mmtm . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 109.361 -0.607 . . . . 0.0 109.361 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.739 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 75.5 m -121.02 150.47 41.1 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.502 1.126 . . . . 0.0 108.213 179.898 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 93.9 m-20 -79.42 155.9 28.14 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.42 1.075 . . . . 0.0 109.216 -175.275 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 63.5 mmtt -136.13 -84.89 0.36 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.475 1.11 . . . . 0.0 109.325 176.538 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.615 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 54.2 tp -89.61 133.9 34.4 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.548 1.155 . . . . 0.0 109.22 179.216 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.553 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.8 m -61.35 153.44 68.6 Favored Pre-proline 0 C--N 1.326 -0.414 0 O-C-N 124.465 1.103 . . . . 0.0 109.223 176.51 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . 0.553 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 85.9 Cg_endo -84.67 -42.28 0.52 Allowed 'Cis proline' 0 C--N 1.361 1.222 0 C-N-CA 121.03 -2.487 . . . . 0.0 110.939 2.849 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . 0.432 ' O ' ' C ' ' A' ' 10' ' ' ALA . 51.2 mm -115.66 -22.7 4.48 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.575 0 O-C-N 124.588 1.18 . . . . 0.0 109.315 -165.25 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.615 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -40.96 132.9 2.27 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.562 1.164 . . . . 0.0 109.379 -170.939 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 53.0 p90 -139.34 162.88 33.93 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.458 1.099 . . . . 0.0 110.957 -171.238 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 96.1 mttt -125.78 156.98 38.62 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.535 1.147 . . . . 0.0 109.327 175.707 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 90.6 m -84.54 125.92 32.84 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.57 1.168 . . . . 0.0 110.489 -175.421 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.739 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 84.8 m -69.57 144.78 94.51 Favored Pre-proline 0 C--N 1.326 -0.426 0 O-C-N 124.511 1.132 . . . . 0.0 108.333 -179.758 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 96.9 Cg_endo -73.65 154.78 49.64 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.506 1.793 . . . . 0.0 110.969 176.105 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -57.16 136.44 56.42 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.572 1.17 . . . . 0.0 110.299 175.093 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 99.4 -19.67 52.87 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.384 1.053 . . . . 0.0 111.007 -179.056 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 83.3 mttt -101.62 150.63 22.9 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 0.763 . . . . 0.0 109.33 172.275 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.6 t-20 -136.32 -49.72 0.67 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.431 1.082 . . . . 0.0 109.366 -171.603 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 42.9 mt -88.06 156.35 19.33 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.496 1.123 . . . . 0.0 109.326 -166.244 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 84.7 m -114.7 130.58 56.84 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.123 . . . . 0.0 108.305 176.914 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.492 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 30.5 p90 -121.79 158.74 28.17 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.564 1.165 . . . . 0.0 111.003 -176.744 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.409 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 15.9 ptpt -132.57 149.2 52.35 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.515 1.134 . . . . 0.0 109.436 170.452 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 91.6 mtp -110.89 138.38 47.36 Favored 'General case' 0 C--N 1.323 -0.572 0 O-C-N 124.487 1.117 . . . . 0.0 111.0 -177.148 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.407 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 96.2 m-85 -116.39 168.7 9.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.56 1.163 . . . . 0.0 110.94 172.659 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.405 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.2 mtt -116.64 141.5 48.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 110.986 165.205 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.0 mmm -47.62 -31.35 4.44 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.478 1.111 . . . . 0.0 110.968 -171.445 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.2 t -65.19 -67.26 0.45 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.133 . . . . 0.0 109.931 172.631 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 60.6 t0 -92.84 81.5 4.67 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.486 1.116 . . . . 0.0 109.324 -175.336 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.447 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.12 -20.07 52.85 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.558 1.161 . . . . 0.0 109.275 173.841 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 93.3 m -71.34 -44.56 64.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.424 1.077 . . . . 0.0 110.452 -171.364 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 36.7 mm -125.62 124.93 25.0 Favored Pre-proline 0 C--N 1.327 -0.409 0 O-C-N 124.426 1.079 . . . . 0.0 109.267 -174.471 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . 0.409 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 70.4 Cg_endo -71.72 158.14 53.93 Favored 'Trans proline' 0 C--N 1.359 1.113 0 O-C-N 124.448 1.762 . . . . 0.0 111.089 178.322 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 32.8 m -116.51 -23.65 3.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.483 1.114 . . . . 0.0 109.269 -165.497 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 36.6 mtpt -144.78 144.94 31.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 178.756 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.4 mpp_? -139.31 151.75 46.67 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.577 1.173 . . . . 0.0 110.295 172.332 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -176.58 -170.03 38.67 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.435 1.084 . . . . 0.0 111.014 -176.034 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . 0.639 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 83.4 m -104.96 153.72 21.04 Favored 'General case' 0 C--N 1.325 -0.499 0 N-CA-C 108.268 -1.012 . . . . 0.0 108.268 -175.326 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.471 HD13 ' HD3' ' A' ' 43' ' ' PRO . 12.6 tt -159.46 162.44 1.32 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.541 0 O-C-N 124.515 1.134 . . . . 0.0 109.252 167.902 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.2 p-10 -89.1 -47.27 8.21 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.495 1.122 . . . . 0.0 109.316 179.358 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.7 t -114.32 129.79 69.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.649 1.218 . . . . 0.0 109.28 -179.04 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 44.6 t -69.78 122.91 87.43 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.478 1.111 . . . . 0.0 108.337 -173.706 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . 0.471 ' HD3' HD13 ' A' ' 39' ' ' ILE . 50.9 Cg_endo -70.6 137.86 33.93 Favored 'Trans proline' 0 C--N 1.358 1.054 0 O-C-N 124.503 1.791 . . . . 0.0 110.891 -178.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.21 157.98 36.66 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.464 1.103 . . . . 0.0 109.258 179.718 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 95.2 m-20 -73.38 142.57 47.0 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.427 1.079 . . . . 0.0 109.247 -174.208 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 95.9 p -108.58 175.23 5.54 Favored 'General case' 0 C--N 1.323 -0.556 0 O-C-N 124.594 1.184 . . . . 0.0 110.058 177.153 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.0 mt -75.09 -25.41 58.52 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 0.0 109.292 -176.409 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.0 mt -96.65 -49.42 5.11 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.53 1.144 . . . . 0.0 109.314 -172.403 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.4 m -124.47 145.64 31.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.423 1.077 . . . . 0.0 109.317 -175.03 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . 0.407 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 87.0 tttt -103.57 145.82 29.46 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.59 1.181 . . . . 0.0 109.311 179.425 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.1 m-85 -117.29 125.16 50.63 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.625 1.203 . . . . 0.0 111.033 -178.908 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . 0.435 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 61.6 t -123.12 130.59 74.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.487 1.117 . . . . 0.0 109.337 172.836 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . 0.492 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 8.3 m -120.48 163.52 17.81 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.609 1.193 . . . . 0.0 108.275 -179.326 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.0 p -159.59 149.96 19.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 108.312 174.514 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 47.9 p-10 -105.0 33.34 3.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.6 1.188 . . . . 0.0 109.29 -161.097 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 72.7 p -134.58 171.42 14.35 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.525 1.141 . . . . 0.0 110.371 176.079 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 59.0 m-20 -78.36 136.25 37.64 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.503 1.127 . . . . 0.0 109.284 -171.604 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 74.8 mtm180 54.34 31.34 14.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.572 1.17 . . . . 0.0 110.311 171.877 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 29.2 p -86.48 -26.95 24.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.579 1.174 . . . . 0.0 108.291 -172.798 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . 0.592 ' OXT' ' OD1' ' A' ' 60' ' ' ASN . 51.5 p-10 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.606 1.191 . . . . 0.0 109.221 -176.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 44.9 mmtm . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 109.37 -0.604 . . . . 0.0 109.37 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.72 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 76.4 m -121.44 152.27 39.29 Favored 'General case' 0 C--N 1.327 -0.397 0 O-C-N 124.408 1.068 . . . . 0.0 108.331 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 89.6 m-20 -78.9 149.58 32.37 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.45 1.094 . . . . 0.0 109.301 -174.433 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 66.6 mmtt -138.29 -84.91 0.28 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.431 1.082 . . . . 0.0 109.293 177.528 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.653 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 53.5 tp -85.39 137.52 32.88 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.479 1.112 . . . . 0.0 109.371 -179.549 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.513 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 34.6 m -67.81 153.55 94.98 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.511 1.132 . . . . 0.0 109.371 177.836 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . 0.513 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 97.1 Cg_endo -84.31 -42.53 0.52 Allowed 'Cis proline' 0 C--N 1.36 1.133 0 C-N-CA 120.989 -2.504 . . . . 0.0 110.955 1.514 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . 0.4 ' O ' ' C ' ' A' ' 10' ' ' ALA . 51.0 mm -115.83 -16.12 9.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.432 1.083 . . . . 0.0 109.321 -166.616 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.653 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -43.05 133.9 3.64 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.41 1.069 . . . . 0.0 109.305 -172.906 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 52.4 p90 -135.25 161.52 35.14 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.484 1.115 . . . . 0.0 110.974 -172.428 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 94.2 mttt -123.89 155.32 38.3 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.383 1.052 . . . . 0.0 109.229 175.354 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 87.1 m -83.43 129.25 34.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 110.377 -175.549 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.659 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 96.3 m -68.65 147.69 98.01 Favored Pre-proline 0 C--N 1.326 -0.431 0 O-C-N 124.398 1.061 . . . . 0.0 108.354 -178.207 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . 0.412 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 97.1 Cg_endo -76.28 154.1 36.35 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.479 1.778 . . . . 0.0 111.003 179.384 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -56.5 134.97 54.49 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.578 1.174 . . . . 0.0 110.299 179.703 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.97 -19.14 55.75 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.562 1.164 . . . . 0.0 111.066 179.747 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.412 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 70.9 mmtt -104.01 149.16 25.41 Favored 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.541 0.789 . . . . 0.0 109.33 176.504 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.5 t-20 -135.06 -50.1 0.75 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.391 1.057 . . . . 0.0 109.275 -168.06 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 48.1 mt -86.62 156.01 20.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.43 1.081 . . . . 0.0 109.267 -166.307 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 98.6 m -113.59 128.27 56.37 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.37 1.044 . . . . 0.0 108.323 177.084 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.489 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 36.8 p90 -121.62 159.67 26.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.449 1.093 . . . . 0.0 110.919 -176.613 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.411 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 14.9 ptpt -130.02 149.99 51.49 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.452 1.095 . . . . 0.0 109.368 171.321 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 76.7 mtm -115.55 134.35 55.15 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.551 1.157 . . . . 0.0 111.02 -177.049 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.402 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 92.8 m-85 -111.02 168.91 9.13 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.564 1.165 . . . . 0.0 111.066 174.63 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.407 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.0 mtt -117.13 142.18 47.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.481 1.113 . . . . 0.0 111.071 164.9 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 91.5 mmm -47.77 -29.55 3.23 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.475 1.11 . . . . 0.0 111.004 -172.824 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.3 t -64.66 -66.56 0.53 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 110.054 173.384 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 63.1 t0 -96.61 83.68 3.53 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.43 1.081 . . . . 0.0 109.333 -175.678 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.503 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.51 -20.02 51.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 109.317 175.382 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.1 m -72.2 -45.03 62.02 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.417 1.073 . . . . 0.0 110.375 -172.5 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 39.8 mm -125.24 126.1 25.17 Favored Pre-proline 0 C--N 1.326 -0.429 0 O-C-N 124.423 1.077 . . . . 0.0 109.354 -174.719 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . 0.411 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 74.2 Cg_endo -71.34 158.88 53.29 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.516 1.798 . . . . 0.0 110.973 177.941 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 22.5 m -111.07 -33.38 2.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.479 1.112 . . . . 0.0 109.254 -166.406 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 25.4 mtpt -149.22 147.79 28.82 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.493 1.121 . . . . 0.0 109.34 -179.914 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . 0.461 ' HD3' ' N ' ' A' ' 36' ' ' ARG . 1.3 mpp_? -135.01 170.54 15.74 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.434 1.084 . . . . 0.0 110.245 175.188 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 177.85 -165.89 35.77 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.549 1.156 . . . . 0.0 111.038 -179.66 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . 0.72 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 73.3 m -108.8 150.93 26.93 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 108.31 -0.996 . . . . 0.0 108.31 -175.37 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.47 HD13 ' HD3' ' A' ' 43' ' ' PRO . 14.1 tt -159.93 161.82 1.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.115 . . . . 0.0 109.211 169.847 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.9 p-10 -89.21 -47.23 8.21 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.483 1.114 . . . . 0.0 109.327 179.699 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 66.1 t -113.64 128.04 70.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 109.226 -178.281 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 49.0 t -69.78 122.78 87.0 Favored Pre-proline 0 C--N 1.324 -0.52 0 O-C-N 124.401 1.063 . . . . 0.0 108.276 -172.615 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . 0.47 ' HD3' HD13 ' A' ' 39' ' ' ILE . 55.2 Cg_endo -70.83 138.21 33.95 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.387 1.73 . . . . 0.0 111.013 -178.855 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.9 158.13 36.13 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.459 1.1 . . . . 0.0 109.262 -179.337 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 93.8 m-20 -73.31 142.14 47.14 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 0.0 109.342 -174.225 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 90.4 p -109.61 176.91 4.9 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.117 . . . . 0.0 110.001 179.729 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.3 mt -76.11 -25.92 55.89 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.519 1.137 . . . . 0.0 109.261 -176.266 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.3 mt -96.97 -48.89 5.24 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.412 1.07 . . . . 0.0 109.276 -172.624 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 28.4 m -125.01 148.02 29.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.476 1.11 . . . . 0.0 109.332 -174.559 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . 0.402 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.6 tttt -107.79 145.48 33.5 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.533 1.145 . . . . 0.0 109.336 179.742 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.2 m-85 -117.13 126.51 52.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.454 1.096 . . . . 0.0 110.953 -177.235 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 60.3 t -125.56 128.32 72.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.669 1.23 . . . . 0.0 109.356 172.128 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . 0.489 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 11.7 m -117.81 161.63 19.41 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.484 1.115 . . . . 0.0 108.378 -177.939 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.8 p -160.02 149.8 18.13 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.463 1.102 . . . . 0.0 108.265 176.025 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.6 p-10 -105.87 31.92 4.72 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.564 1.165 . . . . 0.0 109.376 -158.571 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . 0.403 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 71.6 p -135.11 172.56 12.84 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.422 1.076 . . . . 0.0 110.367 177.746 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 49.8 m-20 -76.93 136.83 38.81 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.465 1.103 . . . . 0.0 109.293 -172.437 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 74.5 mtm180 52.87 30.86 9.76 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.52 1.137 . . . . 0.0 110.318 171.48 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . 0.403 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 25.9 p -84.63 -26.7 27.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.574 1.171 . . . . 0.0 108.354 -173.186 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . 0.686 ' OXT' ' OD1' ' A' ' 60' ' ' ASN . 51.4 p30 . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.603 1.19 . . . . 0.0 109.324 -179.852 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 43.0 mttp . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.646 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 71.5 m -127.82 160.88 30.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.517 1.136 . . . . 0.0 108.272 175.786 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . 0.524 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 97.4 m-20 -81.76 160.77 23.51 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.377 1.048 . . . . 0.0 109.335 -169.762 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 70.3 mmtt -136.34 -84.62 0.36 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.518 1.136 . . . . 0.0 109.338 176.428 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.607 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 51.9 tp -89.59 135.45 33.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.6 1.188 . . . . 0.0 109.189 179.487 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.542 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 33.3 m -61.14 153.43 67.1 Favored Pre-proline 0 C--N 1.326 -0.436 0 O-C-N 124.437 1.085 . . . . 0.0 109.317 176.196 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . 0.542 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 91.2 Cg_endo -84.4 -44.2 0.39 Allowed 'Cis proline' 0 C--N 1.359 1.114 0 C-N-CA 120.955 -2.519 . . . . 0.0 110.963 2.694 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . 0.447 ' O ' ' C ' ' A' ' 10' ' ' ALA . 49.3 mm -114.47 -22.3 4.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 109.2 -164.85 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.607 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -40.43 133.85 1.81 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.458 1.099 . . . . 0.0 109.356 -170.839 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 41.7 p90 -141.11 160.31 40.37 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.451 1.095 . . . . 0.0 110.983 -172.1 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 95.0 mttt -127.3 158.56 36.89 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.455 1.097 . . . . 0.0 109.302 179.152 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 90.5 m -82.46 130.26 35.07 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.602 1.189 . . . . 0.0 110.385 -177.515 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.646 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 92.7 m -69.31 150.79 97.11 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 0.0 108.22 -175.601 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . 0.411 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 92.3 Cg_endo -71.21 155.83 60.25 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.456 1.766 . . . . 0.0 110.894 174.582 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.49 132.97 54.75 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.552 1.158 . . . . 0.0 110.463 -179.464 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 96.97 -16.86 60.26 Favored Glycine 0 CA--C 1.528 0.884 0 O-C-N 124.489 1.118 . . . . 0.0 110.957 176.715 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.42 ' N ' ' CD ' ' A' ' 18' ' ' LYS . 2.9 mptp? -94.16 148.21 22.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.424 0.72 . . . . 0.0 109.249 176.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 19.2 t-20 -135.9 -47.28 0.66 Allowed 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.503 1.127 . . . . 0.0 109.239 -169.105 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 43.6 mt -86.9 154.32 20.93 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.572 1.17 . . . . 0.0 109.287 -167.17 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.494 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 96.9 m -111.03 128.31 55.82 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.523 1.14 . . . . 0.0 108.298 175.921 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.451 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 28.6 p90 -122.62 159.26 28.22 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.519 1.137 . . . . 0.0 111.038 -176.063 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.4 ' HE3' ' HA ' ' A' ' 60' ' ' ASN . 17.9 ptpt -134.01 145.27 49.31 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.459 1.099 . . . . 0.0 109.313 171.685 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 77.1 mtm -109.27 138.77 45.12 Favored 'General case' 0 C--N 1.327 -0.413 0 O-C-N 124.447 1.092 . . . . 0.0 110.945 -179.101 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.442 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 78.5 m-85 -113.33 170.69 8.04 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.468 1.105 . . . . 0.0 110.98 173.361 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 65.6 mtt -117.36 146.54 43.32 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.388 1.055 . . . . 0.0 111.075 170.698 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 93.2 mmm -53.85 -22.73 10.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.408 1.068 . . . . 0.0 111.023 175.896 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 46.7 t -68.59 -69.04 0.35 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 109.965 168.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 67.4 t0 -104.69 92.34 4.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.406 1.066 . . . . 0.0 109.282 -174.442 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 2.5 mm? -79.76 -28.55 40.4 Favored 'General case' 0 C--N 1.327 -0.4 0 O-C-N 124.54 1.15 . . . . 0.0 109.305 175.534 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 98.0 m -67.06 -41.8 85.81 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.368 1.043 . . . . 0.0 110.345 -169.893 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 37.9 mm -125.13 126.51 25.19 Favored Pre-proline 0 C--N 1.322 -0.588 0 O-C-N 124.43 1.081 . . . . 0.0 109.346 -174.497 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 60.5 Cg_endo -70.25 158.26 56.86 Favored 'Trans proline' 0 C--N 1.361 1.193 0 O-C-N 124.442 1.759 . . . . 0.0 111.038 178.723 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 25.1 m -114.2 -30.03 2.16 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.409 0 O-C-N 124.525 1.141 . . . . 0.0 109.236 -165.328 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 38.0 mtpt -145.32 146.59 31.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 109.325 -178.125 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.4 mpp_? -138.5 154.46 48.8 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.394 1.059 . . . . 0.0 110.403 177.082 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -173.35 -173.69 39.84 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.528 1.142 . . . . 0.0 111.016 -175.008 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . 0.614 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 35.6 m -105.86 154.79 20.06 Favored 'General case' 0 C--N 1.325 -0.494 0 N-CA-C 108.355 -0.98 . . . . 0.0 108.355 178.66 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.479 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.4 tt -159.15 161.74 1.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.441 1.088 . . . . 0.0 109.28 169.765 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 24.2 p-10 -88.78 -47.79 7.96 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.607 1.192 . . . . 0.0 109.272 -179.292 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.4 t -114.3 128.96 71.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.587 1.179 . . . . 0.0 109.258 -178.761 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.8 t -69.79 121.18 81.77 Favored Pre-proline 0 C--N 1.324 -0.52 0 O-C-N 124.524 1.14 . . . . 0.0 108.268 -173.555 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . 0.479 ' HD3' HD13 ' A' ' 39' ' ' ILE . 56.4 Cg_endo -71.39 139.51 34.91 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.537 1.809 . . . . 0.0 110.979 -179.201 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.47 160.02 33.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.395 1.06 . . . . 0.0 109.361 178.773 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.9 m-20 -72.04 143.35 49.15 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.598 1.186 . . . . 0.0 109.379 -174.357 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 94.1 p -108.54 174.6 5.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.444 1.09 . . . . 0.0 110.019 177.41 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -75.95 -25.05 55.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.446 1.091 . . . . 0.0 109.315 -177.527 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.3 mt -94.92 -50.93 4.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.132 . . . . 0.0 109.24 -172.897 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.4 m -125.01 147.23 29.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.431 1.082 . . . . 0.0 109.353 -175.024 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . 0.442 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 87.0 tttt -101.39 144.7 29.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.575 1.172 . . . . 0.0 109.365 179.324 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 96.8 m-85 -115.79 125.07 52.25 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 0.0 110.976 -178.354 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 57.6 t -125.14 129.8 73.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.549 1.155 . . . . 0.0 109.405 172.215 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . 0.451 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 6.5 m -119.16 162.22 19.01 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.564 1.165 . . . . 0.0 108.328 -179.694 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.9 p -160.05 149.93 18.19 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.382 1.051 . . . . 0.0 108.332 174.908 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.5 p-10 -105.01 36.1 2.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.542 1.152 . . . . 0.0 109.368 -157.516 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . 0.445 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 35.8 p -138.29 169.99 16.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.121 . . . . 0.0 110.452 174.22 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 42.0 m-20 -78.52 140.33 38.56 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.631 1.207 . . . . 0.0 109.408 -171.286 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 29.7 mtt180 50.96 31.8 6.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 110.342 176.276 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . 0.494 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 31.3 p -80.88 -27.64 36.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.423 1.077 . . . . 0.0 108.35 -174.055 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . 0.524 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 41.7 p30 . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.585 1.178 . . . . 0.0 109.215 178.66 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 50.0 mttp . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.242 -0.651 . . . . 0.0 109.242 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.635 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 78.0 m -123.1 158.4 30.75 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.387 1.054 . . . . 0.0 108.216 173.297 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . 0.613 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 97.0 m-20 -84.23 158.89 21.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.565 1.166 . . . . 0.0 109.392 -176.568 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 63.4 mmtt -136.15 -85.0 0.36 Allowed 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.54 1.15 . . . . 0.0 109.413 178.664 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.629 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 52.5 tp -90.81 134.87 34.11 Favored 'General case' 0 C--N 1.327 -0.404 0 O-C-N 124.466 1.104 . . . . 0.0 109.303 179.675 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.544 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.2 m -61.28 153.6 67.27 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.463 1.102 . . . . 0.0 109.234 176.53 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . 0.544 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 87.8 Cg_endo -84.42 -42.06 0.55 Allowed 'Cis proline' 0 C--N 1.36 1.181 0 C-N-CA 120.99 -2.504 . . . . 0.0 111.026 2.539 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . 0.438 ' O ' ' C ' ' A' ' 10' ' ' ALA . 51.0 mm -115.46 -22.6 4.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.466 1.104 . . . . 0.0 109.365 -164.972 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.629 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -41.1 133.43 2.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.147 . . . . 0.0 109.298 -170.451 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 49.0 p90 -140.75 161.59 37.42 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.434 1.084 . . . . 0.0 110.933 -172.232 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 95.8 mttt -128.39 157.4 41.14 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.623 1.202 . . . . 0.0 109.278 177.91 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 92.9 m -82.74 128.77 34.69 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.508 1.13 . . . . 0.0 110.386 -176.941 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.617 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 87.2 m -69.18 149.69 97.51 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 108.273 -177.064 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 81.5 Cg_endo -71.16 156.06 60.11 Favored 'Trans proline' 0 C--N 1.359 1.109 0 O-C-N 124.646 1.866 . . . . 0.0 110.907 175.249 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -57.37 135.25 56.52 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.512 1.133 . . . . 0.0 110.272 178.887 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 98.0 -21.44 46.04 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.477 1.111 . . . . 0.0 111.068 177.527 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.758 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -91.78 154.73 18.74 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.544 0.791 . . . . 0.0 109.288 176.924 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 18.0 t-20 -150.1 -34.74 0.17 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.646 1.216 . . . . 0.0 109.321 -167.487 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 25.9 mt -90.41 151.46 21.41 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 109.272 -176.532 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.474 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 79.7 m -113.8 127.91 56.2 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 108.284 173.252 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.497 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 31.1 p90 -120.96 160.11 24.2 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.496 1.123 . . . . 0.0 110.957 -175.709 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.405 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 14.4 ptpt -133.85 148.2 51.26 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.519 1.137 . . . . 0.0 109.34 172.018 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 78.3 mtm -112.04 137.19 50.41 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.365 1.04 . . . . 0.0 111.014 -178.304 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.401 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 77.4 m-85 -112.48 170.03 8.46 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.391 1.057 . . . . 0.0 111.01 173.084 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.42 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.9 mtt -115.7 141.66 47.78 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 0.0 111.01 164.622 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.7 mmm -49.23 -28.13 4.31 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.448 1.092 . . . . 0.0 111.049 -172.918 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.3 t -61.23 -76.31 0.06 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.578 1.173 . . . . 0.0 109.998 169.751 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 63.6 t0 -90.48 85.28 6.1 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.448 1.093 . . . . 0.0 109.309 -175.138 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.503 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -77.9 -20.57 52.65 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.466 1.104 . . . . 0.0 109.32 174.955 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.6 m -71.03 -44.03 66.69 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.466 1.103 . . . . 0.0 110.378 -172.116 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 37.5 mm -125.47 126.1 25.06 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 109.286 -174.296 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . 0.405 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 63.7 Cg_endo -71.09 159.53 52.0 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.513 1.796 . . . . 0.0 110.985 178.794 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 21.7 m -112.4 -30.1 2.27 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.558 0 O-C-N 124.512 1.132 . . . . 0.0 109.318 -166.899 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 33.2 mtpt -148.24 149.27 31.59 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.514 1.134 . . . . 0.0 109.246 179.879 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . 0.4 ' HD3' ' N ' ' A' ' 36' ' ' ARG . 1.5 mpp_? -138.54 158.27 44.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.544 1.152 . . . . 0.0 110.326 176.301 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -173.53 -171.54 38.16 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.68 1.238 . . . . 0.0 111.001 -176.061 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . 0.635 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 57.5 m -108.49 153.13 23.78 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.359 -0.978 . . . . 0.0 108.359 -178.112 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.488 HD13 ' HD3' ' A' ' 43' ' ' PRO . 12.8 tt -160.03 162.51 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.424 1.077 . . . . 0.0 109.339 171.193 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 24.9 p-10 -89.75 -47.6 7.81 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.507 1.129 . . . . 0.0 109.296 178.888 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 66.3 t -113.56 127.41 70.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.524 1.14 . . . . 0.0 109.394 -177.828 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.9 t -69.91 122.27 85.47 Favored Pre-proline 0 C--N 1.324 -0.543 0 O-C-N 124.466 1.104 . . . . 0.0 108.314 -172.918 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . 0.488 ' HD3' HD13 ' A' ' 39' ' ' ILE . 55.6 Cg_endo -70.79 139.33 36.42 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.576 1.829 . . . . 0.0 110.995 -179.62 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.69 159.9 33.61 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.442 1.089 . . . . 0.0 109.208 -179.88 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.7 m-20 -72.86 143.64 47.72 Favored 'General case' 0 C--N 1.328 -0.368 0 O-C-N 124.488 1.118 . . . . 0.0 109.346 -174.714 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 92.4 p -109.32 176.06 5.22 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.457 1.098 . . . . 0.0 109.955 177.283 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.14 -25.64 55.52 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.604 1.19 . . . . 0.0 109.265 -176.415 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.0 mt -96.83 -49.15 5.17 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.607 1.192 . . . . 0.0 109.287 -172.294 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.3 m -124.97 146.79 30.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.466 1.104 . . . . 0.0 109.378 -174.971 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . 0.401 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.7 tttt -103.69 145.01 30.7 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.507 1.129 . . . . 0.0 109.353 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 96.9 m-85 -116.31 124.94 51.39 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.459 1.099 . . . . 0.0 110.968 -177.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 61.5 t -125.01 129.75 73.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.549 1.156 . . . . 0.0 109.348 173.373 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . 0.497 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 6.1 m -120.21 162.44 19.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.534 1.146 . . . . 0.0 108.18 -179.503 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.3 p -157.24 149.64 22.99 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.601 1.188 . . . . 0.0 108.25 173.49 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.0 p-10 -104.98 33.52 3.6 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.564 1.165 . . . . 0.0 109.236 -157.079 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . 0.409 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 74.4 p -135.14 172.21 13.34 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.458 1.098 . . . . 0.0 110.37 174.125 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 39.5 m-20 -74.91 137.37 41.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 109.174 -173.754 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 53.8 mtm180 52.69 31.23 9.95 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.492 1.12 . . . . 0.0 110.303 170.356 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . 0.474 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 28.1 p -84.0 -22.59 31.31 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.441 1.088 . . . . 0.0 108.244 -173.164 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . 0.613 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 51.3 p30 . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.578 1.173 . . . . 0.0 109.338 176.7 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . 0.405 ' O ' ' SG ' ' A' ' 21' ' ' CYS . 30.2 mmtp . . . . . 0 N--CA 1.454 -0.226 0 N-CA-C 109.26 -0.645 . . . . 0.0 109.26 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.656 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 74.7 m -126.76 154.65 43.93 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.497 1.123 . . . . 0.0 108.366 171.193 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . 0.419 ' HB3' HH11 ' A' ' 36' ' ' ARG . 91.2 m-20 -80.02 154.17 28.35 Favored 'General case' 0 C--N 1.327 -0.373 0 O-C-N 124.434 1.084 . . . . 0.0 109.219 -175.059 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 24.6 mmmt -139.08 -83.19 0.28 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.345 -177.808 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.599 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 56.5 tp -89.02 133.47 34.33 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.517 1.135 . . . . 0.0 109.332 -179.458 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.526 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.4 m -63.4 152.98 83.98 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 0.0 109.314 177.543 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . 0.526 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 89.9 Cg_endo -84.13 -41.33 0.64 Allowed 'Cis proline' 0 C--N 1.361 1.227 0 C-N-CA 120.958 -2.518 . . . . 0.0 111.133 2.228 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . 0.426 ' O ' ' C ' ' A' ' 10' ' ' ALA . 51.1 mm -115.43 -22.87 4.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.566 1.166 . . . . 0.0 109.26 -166.533 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.599 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -41.48 134.81 2.23 Favored 'General case' 0 C--N 1.322 -0.591 0 O-C-N 124.64 1.213 . . . . 0.0 109.213 -170.204 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 48.6 p90 -138.1 161.48 36.67 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.583 1.177 . . . . 0.0 111.033 -172.241 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 94.0 mttt -126.07 157.83 36.97 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.497 1.123 . . . . 0.0 109.274 179.193 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 87.0 m -81.67 129.89 34.86 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.569 1.168 . . . . 0.0 110.459 -179.222 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.651 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 90.1 m -69.05 146.34 97.13 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.453 1.096 . . . . 0.0 108.305 -175.949 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . 0.4 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 87.6 Cg_endo -75.94 156.05 38.78 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.448 1.762 . . . . 0.0 110.894 177.668 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -56.94 134.5 55.64 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.392 1.058 . . . . 0.0 110.43 -176.966 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 96.05 -11.8 67.38 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.462 1.101 . . . . 0.0 110.958 176.067 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.4 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 70.5 mmtt -103.7 148.48 26.0 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.49 0.759 . . . . 0.0 109.224 176.269 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.3 t-20 -135.07 -50.79 0.76 Allowed 'General case' 0 C--N 1.327 -0.401 0 O-C-N 124.46 1.1 . . . . 0.0 109.246 -168.839 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 39.8 mt -85.89 155.52 20.91 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.618 1.199 . . . . 0.0 109.263 -166.923 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.508 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 90.6 m -111.9 126.31 54.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 0.0 108.287 177.643 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.493 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 31.3 p90 -121.16 159.12 26.49 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.458 1.098 . . . . 0.0 110.867 -176.34 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.408 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 15.1 ptpt -132.2 149.83 52.29 Favored 'General case' 0 C--N 1.327 -0.383 0 O-C-N 124.417 1.073 . . . . 0.0 109.197 173.472 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 77.9 mtm -115.18 134.6 55.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 111.039 -177.64 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.411 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 78.0 m-85 -110.75 169.91 8.44 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.558 1.161 . . . . 0.0 111.029 173.363 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.402 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.2 mtt -114.22 142.5 46.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.33 1.019 . . . . 0.0 110.961 163.045 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 90.0 mmm -48.74 -28.36 3.57 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.956 -173.022 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.2 t -62.36 -76.66 0.06 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.479 1.112 . . . . 0.0 109.93 170.005 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 61.2 t0 -87.81 83.4 7.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 0.0 109.24 -174.923 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.492 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -77.66 -20.19 54.15 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.477 1.111 . . . . 0.0 109.364 174.691 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 93.0 m -71.3 -44.93 64.23 Favored 'General case' 0 C--N 1.323 -0.561 0 O-C-N 124.609 1.193 . . . . 0.0 110.452 -172.459 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 36.6 mm -125.74 126.43 24.92 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.581 1.175 . . . . 0.0 109.216 -174.962 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . 0.408 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 68.2 Cg_endo -71.22 159.54 51.67 Favored 'Trans proline' 0 C--N 1.362 1.24 0 O-C-N 124.462 1.769 . . . . 0.0 110.963 178.31 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 23.2 m -112.06 -33.13 2.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.461 1.1 . . . . 0.0 109.29 -166.438 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 35.6 mtpt -149.46 146.75 27.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.389 1.056 . . . . 0.0 109.209 179.388 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . 0.419 HH11 ' HB3' ' A' ' 4' ' ' ASN . 0.4 OUTLIER -133.81 171.55 14.0 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 110.329 176.061 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 179.0 -169.44 40.8 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.577 1.173 . . . . 0.0 110.935 -179.716 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . 0.656 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 83.9 m -104.48 151.57 23.4 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 108.358 -0.978 . . . . 0.0 108.358 -179.374 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.459 HD13 ' HD3' ' A' ' 43' ' ' PRO . 14.0 tt -159.6 161.54 1.51 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.583 1.177 . . . . 0.0 109.272 169.096 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 24.6 p-10 -89.25 -47.46 8.04 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.334 1.021 . . . . 0.0 109.287 179.783 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 67.9 t -112.92 127.71 70.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.11 . . . . 0.0 109.254 -177.448 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.9 t -69.82 121.4 82.52 Favored Pre-proline 0 C--N 1.326 -0.43 0 O-C-N 124.485 1.116 . . . . 0.0 108.284 -172.929 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . 0.459 ' HD3' HD13 ' A' ' 39' ' ' ILE . 50.3 Cg_endo -70.06 138.15 36.21 Favored 'Trans proline' 0 C--N 1.358 1.073 0 O-C-N 124.465 1.771 . . . . 0.0 110.971 -179.356 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.49 159.13 34.84 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.519 1.137 . . . . 0.0 109.379 179.479 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.7 m-20 -72.28 142.27 48.89 Favored 'General case' 0 C--N 1.323 -0.565 0 O-C-N 124.447 1.092 . . . . 0.0 109.472 -174.295 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 92.4 p -108.65 175.58 5.42 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.373 1.045 . . . . 0.0 110.022 177.719 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.1 mt -75.57 -24.8 56.67 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.579 1.174 . . . . 0.0 109.354 -176.505 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.1 mt -97.17 -49.57 4.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.618 1.199 . . . . 0.0 109.406 -172.577 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.1 m -124.96 146.51 30.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.444 1.09 . . . . 0.0 109.267 -174.34 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . 0.411 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 87.0 tttt -103.66 145.49 29.98 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.449 1.093 . . . . 0.0 109.313 179.701 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 97.5 m-85 -117.12 125.59 51.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.439 1.087 . . . . 0.0 110.961 -177.832 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 60.3 t -125.48 131.13 72.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.54 0 O-C-N 124.542 1.151 . . . . 0.0 109.347 172.333 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . 0.493 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 8.1 m -120.4 161.58 20.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.136 . . . . 0.0 108.382 -178.78 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.5 p -158.23 149.56 21.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.117 . . . . 0.0 108.416 174.729 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 48.4 p-10 -105.07 35.17 2.9 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.538 1.149 . . . . 0.0 109.278 -159.127 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 63.1 p -135.19 171.56 14.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.546 1.154 . . . . 0.0 110.324 173.198 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 49.5 m-20 -76.22 135.73 39.7 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.543 1.152 . . . . 0.0 109.315 -171.935 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 75.6 mtm180 52.76 31.97 11.38 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.575 1.172 . . . . 0.0 110.28 172.095 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . 0.508 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 28.4 p -84.23 -24.97 29.8 Favored 'General case' 0 C--N 1.326 -0.413 0 O-C-N 124.348 1.03 . . . . 0.0 108.305 -173.951 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . 0.634 ' OXT' ' OD1' ' A' ' 60' ' ' ASN . 48.4 p30 . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.442 1.088 . . . . 0.0 109.278 -177.928 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 92.7 mttt . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.291 -0.633 . . . . 0.0 109.291 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.585 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 80.3 m -124.64 154.34 40.89 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.586 1.179 . . . . 0.0 108.322 174.63 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . 0.564 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 98.4 m-20 -80.78 160.43 24.87 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.483 1.114 . . . . 0.0 109.299 -173.095 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 38.1 ttpt -137.69 -84.34 0.31 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.568 1.167 . . . . 0.0 109.347 178.029 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.59 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 91.7 mt -99.76 150.49 22.27 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.502 1.126 . . . . 0.0 109.297 179.174 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.528 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 34.5 m -71.18 154.13 94.04 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.121 . . . . 0.0 109.279 175.176 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . 0.528 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 98.4 Cg_endo -84.1 -42.21 0.56 Allowed 'Cis proline' 0 C--N 1.359 1.114 0 C-N-CA 121.065 -2.473 . . . . 0.0 110.989 1.213 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 51.1 mm -115.57 -16.21 9.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.43 0 O-C-N 124.427 1.079 . . . . 0.0 109.202 -166.166 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.59 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -42.84 131.72 4.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.453 1.095 . . . . 0.0 109.326 -173.696 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 51.7 p90 -138.83 163.59 31.85 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.523 1.139 . . . . 0.0 110.969 -173.593 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 53.3 mtpt -112.98 149.63 33.0 Favored 'General case' 0 C--N 1.323 -0.557 0 O-C-N 124.533 1.145 . . . . 0.0 109.323 172.153 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 97.1 m -84.69 122.59 29.31 Favored 'General case' 0 N--CA 1.451 -0.412 0 O-C-N 124.465 1.103 . . . . 0.0 110.346 175.613 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.585 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 82.5 m -69.3 140.22 90.23 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 108.22 -173.291 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . 0.405 ' CG ' ' HD2' ' A' ' 18' ' ' LYS . 94.7 Cg_endo -75.71 155.05 39.62 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.628 1.857 . . . . 0.0 111.008 173.865 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -57.04 135.61 56.31 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.445 1.09 . . . . 0.0 110.295 175.941 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 102.35 -22.49 37.49 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.479 1.112 . . . . 0.0 110.94 -178.969 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.405 ' HD2' ' CG ' ' A' ' 15' ' ' PRO . 84.0 mttt -99.95 154.75 18.13 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.481 0.753 . . . . 0.0 109.341 173.774 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 18.7 t-20 -154.98 -30.1 0.1 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.531 1.145 . . . . 0.0 109.446 -168.927 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 45.2 mt -90.84 152.19 20.86 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.481 1.113 . . . . 0.0 109.297 -177.155 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.53 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 92.5 m -114.68 133.16 56.08 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.676 1.235 . . . . 0.0 108.268 173.302 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.423 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 20.8 p90 -120.94 155.72 33.63 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.458 1.098 . . . . 0.0 111.046 -174.673 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 15.9 ptpt -132.75 147.33 52.32 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.373 1.046 . . . . 0.0 109.242 168.137 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 84.9 mtp -113.44 138.75 49.64 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.575 1.172 . . . . 0.0 110.985 -177.492 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.421 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 95.5 m-85 -115.68 166.6 11.75 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.589 1.181 . . . . 0.0 110.917 174.083 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.419 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.8 mtt -116.25 142.11 47.26 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.419 1.074 . . . . 0.0 110.956 165.146 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.6 mmm -47.5 -29.93 3.11 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.446 1.091 . . . . 0.0 111.0 -172.835 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.2 t -62.48 -76.21 0.06 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 110.021 170.552 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 62.2 t0 -88.12 83.95 6.95 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.569 1.168 . . . . 0.0 109.23 -174.494 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.449 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.12 -20.05 52.89 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.625 1.203 . . . . 0.0 109.21 174.561 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.0 m -72.03 -45.13 62.03 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.477 1.11 . . . . 0.0 110.415 -171.547 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 39.2 mm -125.36 125.07 25.17 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.537 1.148 . . . . 0.0 109.377 -174.557 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 71.4 Cg_endo -71.95 157.19 55.25 Favored 'Trans proline' 0 C--N 1.358 1.068 0 O-C-N 124.502 1.79 . . . . 0.0 110.832 178.466 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 34.7 m -117.11 -21.96 4.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.469 1.106 . . . . 0.0 109.361 -165.179 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 46.4 mtpt -141.35 138.44 33.07 Favored 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.441 1.088 . . . . 0.0 109.236 -179.845 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -139.98 151.29 45.39 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.566 1.166 . . . . 0.0 110.215 175.078 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -179.38 -164.89 32.66 Favored Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.607 1.192 . . . . 0.0 110.929 -178.185 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . 0.559 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 40.0 m -101.75 154.8 18.57 Favored 'General case' 0 C--N 1.326 -0.422 0 N-CA-C 108.305 -0.998 . . . . 0.0 108.305 -177.306 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.52 HD13 ' HD3' ' A' ' 43' ' ' PRO . 12.2 tt -159.8 161.27 1.55 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.326 168.543 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 23.3 p-10 -90.04 -50.44 6.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.565 1.166 . . . . 0.0 109.382 178.688 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.3 t -115.32 127.76 72.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.531 1.144 . . . . 0.0 109.371 -176.896 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.9 t -70.11 124.08 90.04 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.389 1.056 . . . . 0.0 108.314 -175.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . 0.52 ' HD3' HD13 ' A' ' 39' ' ' ILE . 73.6 Cg_endo -77.42 143.3 21.81 Favored 'Trans proline' 0 C--N 1.361 1.231 0 O-C-N 124.423 1.749 . . . . 0.0 111.046 -178.178 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -68.97 158.79 34.0 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.451 1.094 . . . . 0.0 109.251 179.91 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 94.8 m-20 -74.6 145.45 43.3 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.595 1.185 . . . . 0.0 109.313 -173.83 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 86.5 p -109.98 176.65 4.98 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.47 1.106 . . . . 0.0 109.969 177.784 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.29 -27.22 56.53 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.464 1.103 . . . . 0.0 109.312 -176.38 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.8 mt -95.48 -48.3 5.9 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.429 1.081 . . . . 0.0 109.25 -172.137 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 28.7 m -124.54 146.6 29.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.147 . . . . 0.0 109.37 -175.793 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . 0.421 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.7 tttt -103.83 145.04 30.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.266 178.109 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 97.8 m-85 -116.3 127.43 54.7 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.508 1.13 . . . . 0.0 110.891 -178.158 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . 0.423 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 61.5 t -124.56 133.71 68.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.462 1.101 . . . . 0.0 109.303 172.589 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 7.5 m -121.42 162.93 19.56 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.462 1.101 . . . . 0.0 108.365 176.726 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.4 p -160.03 149.92 18.22 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.121 . . . . 0.0 108.312 173.551 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.8 p-10 -104.86 32.04 4.41 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.504 1.128 . . . . 0.0 109.367 -156.57 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . 0.411 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 74.6 p -135.18 173.02 12.19 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.519 1.137 . . . . 0.0 110.331 175.762 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 41.1 m-20 -75.97 136.78 40.02 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.415 1.072 . . . . 0.0 109.331 -171.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 76.7 mtm180 50.03 32.35 5.67 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.448 1.093 . . . . 0.0 110.256 172.311 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . 0.53 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 27.4 p -82.44 -21.78 35.53 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.522 1.139 . . . . 0.0 108.337 -175.027 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . 0.564 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 43.7 p30 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.392 1.058 . . . . 0.0 109.296 175.289 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 24.9 mmtp . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 109.33 -0.619 . . . . 0.0 109.33 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.677 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 62.7 m -121.57 149.36 43.25 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.42 1.075 . . . . 0.0 108.325 176.507 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . 0.584 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 97.9 m-20 -80.88 148.79 29.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.454 1.096 . . . . 0.0 109.349 -176.422 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 26.8 mmmt -137.74 -83.78 0.32 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.268 -174.635 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.681 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 53.9 tp -85.72 135.2 33.85 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.413 1.071 . . . . 0.0 109.244 179.188 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.535 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.2 m -64.49 154.11 85.02 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.362 1.039 . . . . 0.0 109.287 178.139 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . 0.535 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 96.0 Cg_endo -84.54 -42.73 0.49 Allowed 'Cis proline' 0 C--N 1.361 1.206 0 C-N-CA 120.943 -2.524 . . . . 0.0 110.955 1.462 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 50.9 mm -116.97 -15.53 9.3 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.555 0 O-C-N 124.493 1.121 . . . . 0.0 109.339 -166.48 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.681 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -44.27 134.45 4.96 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.458 1.099 . . . . 0.0 109.335 -173.431 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 52.1 p90 -136.65 161.95 34.5 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.476 1.11 . . . . 0.0 110.988 -175.759 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 97.0 mttt -123.33 154.49 38.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.57 1.169 . . . . 0.0 109.328 177.551 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 93.6 m -82.75 129.54 34.99 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.448 1.092 . . . . 0.0 110.352 -177.841 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.611 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 86.6 m -69.19 142.27 92.54 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 108.303 -175.432 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 88.0 Cg_endo -76.84 155.44 34.57 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.482 1.78 . . . . 0.0 110.905 177.901 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.31 135.93 56.52 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.498 1.123 . . . . 0.0 110.276 176.947 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 100.08 -28.01 17.64 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.528 1.143 . . . . 0.0 111.003 -176.932 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 83.4 mttt -100.39 155.42 17.82 Favored 'General case' 0 C--N 1.323 -0.562 0 O-C-N 124.539 0.788 . . . . 0.0 109.288 171.771 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 43.3 t30 -150.55 -34.56 0.16 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.548 1.155 . . . . 0.0 109.256 -172.371 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 49.8 mt -90.28 155.66 18.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.395 1.06 . . . . 0.0 109.427 -171.561 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 88.4 m -111.75 127.92 55.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.397 1.061 . . . . 0.0 108.236 175.559 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.425 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 20.0 p90 -116.01 155.65 27.7 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.549 1.156 . . . . 0.0 111.012 -177.427 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.463 ' HE3' ' HA ' ' A' ' 60' ' ' ASN . 17.8 ptpt -135.15 144.85 47.28 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.411 1.069 . . . . 0.0 109.33 168.256 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 75.9 mtm -110.24 138.5 46.54 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.511 1.132 . . . . 0.0 111.015 -178.688 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 87.9 m-85 -113.28 168.37 9.79 Favored 'General case' 0 C--N 1.327 -0.4 0 O-C-N 124.424 1.077 . . . . 0.0 110.89 173.116 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 65.8 mtt -116.7 143.59 45.46 Favored 'General case' 0 C--N 1.328 -0.365 0 O-C-N 124.514 1.134 . . . . 0.0 110.952 163.359 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . 0.404 ' HA ' HD11 ' A' ' 30' ' ' LEU . 92.7 mmm -49.44 -29.13 6.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.46 1.1 . . . . 0.0 111.028 -173.213 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.3 t -60.25 -76.95 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.601 1.188 . . . . 0.0 110.126 171.136 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 63.4 t0 -90.01 84.77 6.2 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.518 1.136 . . . . 0.0 109.322 -175.123 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.521 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -77.03 -21.51 54.46 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.406 1.066 . . . . 0.0 109.317 175.72 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 94.2 m -71.49 -44.27 65.03 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.57 1.169 . . . . 0.0 110.338 -171.884 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 36.2 mm -125.59 125.15 25.02 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.559 1.162 . . . . 0.0 109.209 -174.39 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 60.6 Cg_endo -70.75 160.44 49.4 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.611 1.848 . . . . 0.0 111.143 179.387 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 18.1 m -109.9 -31.74 2.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.531 0 O-C-N 124.394 1.059 . . . . 0.0 109.296 -166.074 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 36.1 mtpt -147.33 147.74 30.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.546 1.154 . . . . 0.0 109.395 -179.788 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . 0.43 ' HD3' ' N ' ' A' ' 36' ' ' ARG . 0.1 OUTLIER -134.53 170.75 15.3 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.477 1.111 . . . . 0.0 110.3 173.643 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 174.04 -167.27 39.68 Favored Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.485 1.115 . . . . 0.0 110.924 177.199 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . 0.677 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 63.8 m -100.05 152.86 19.73 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 108.267 -1.012 . . . . 0.0 108.267 178.067 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.497 HD13 ' HD3' ' A' ' 43' ' ' PRO . 10.6 tt -157.44 161.31 1.81 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.425 0 O-C-N 124.527 1.142 . . . . 0.0 109.211 171.119 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 23.5 p-10 -90.41 -51.26 5.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.547 1.154 . . . . 0.0 109.247 -179.651 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.2 t -114.9 127.95 72.23 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.406 0 O-C-N 124.447 1.092 . . . . 0.0 109.349 -177.304 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.9 t -70.63 121.22 83.02 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.13 . . . . 0.0 108.345 -176.298 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . 0.497 ' HD3' HD13 ' A' ' 39' ' ' ILE . 58.8 Cg_endo -74.78 142.62 28.81 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.526 1.803 . . . . 0.0 111.053 -177.961 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.64 159.6 33.13 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.487 1.117 . . . . 0.0 109.288 179.723 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.6 m-20 -74.61 145.24 43.45 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.123 . . . . 0.0 109.288 -173.22 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 96.1 p -109.65 177.34 4.76 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.464 1.102 . . . . 0.0 110.081 176.446 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 95.9 mt -75.53 -28.84 59.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.536 1.147 . . . . 0.0 109.303 -177.688 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 95.2 mt -93.54 -48.75 6.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.099 . . . . 0.0 109.392 -171.627 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 26.0 m -125.6 147.17 30.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 109.29 -174.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.8 tttt -106.42 144.24 33.38 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.457 1.098 . . . . 0.0 109.321 178.627 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 96.6 m-85 -116.86 127.73 54.56 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.429 1.081 . . . . 0.0 111.055 -177.851 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . 0.425 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 59.2 t -125.55 131.09 72.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.512 1.132 . . . . 0.0 109.225 174.508 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . 0.407 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 4.7 m -119.49 160.97 21.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.559 1.162 . . . . 0.0 108.359 178.414 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.4 p -160.97 147.05 14.71 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.498 1.124 . . . . 0.0 108.394 175.051 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 47.2 p-10 -105.72 35.96 2.7 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.373 1.046 . . . . 0.0 109.237 -161.177 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . 0.405 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 46.2 p -134.71 170.11 16.32 Favored 'General case' 0 C--N 1.323 -0.576 0 O-C-N 124.555 1.159 . . . . 0.0 110.471 176.31 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 48.3 m-20 -77.7 137.01 38.26 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.473 1.108 . . . . 0.0 109.298 -169.13 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 77.0 mtm180 51.27 34.31 11.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.115 . . . . 0.0 110.253 172.649 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . 0.405 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 27.0 p -83.48 -27.22 29.6 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.493 1.121 . . . . 0.0 108.361 -173.471 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . 0.584 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 52.1 p30 . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.506 1.129 . . . . 0.0 109.315 178.168 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 92.4 mttt . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.357 -0.608 . . . . 0.0 109.357 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.622 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 77.2 m -124.89 154.62 40.8 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.457 1.098 . . . . 0.0 108.323 175.104 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 88.8 m-20 -79.12 160.5 27.01 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.559 1.162 . . . . 0.0 109.35 -171.097 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 36.7 ttpt -137.05 -84.13 0.34 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.55 1.156 . . . . 0.0 109.196 -178.732 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.658 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 45.2 tp -113.49 144.46 42.8 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.49 1.119 . . . . 0.0 109.275 -176.958 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.449 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 34.6 m -62.58 151.41 83.73 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.485 1.116 . . . . 0.0 109.253 175.958 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . 0.449 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 93.4 Cg_endo -83.7 -41.78 0.63 Allowed 'Cis proline' 0 C--N 1.361 1.209 0 C-N-CA 120.945 -2.523 . . . . 0.0 111.064 1.906 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 50.4 mm -117.18 -17.81 7.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.383 1.052 . . . . 0.0 109.288 -165.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.658 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -44.1 133.15 5.31 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.519 1.137 . . . . 0.0 109.317 -172.378 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 53.8 p90 -139.83 164.38 30.13 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.453 1.095 . . . . 0.0 110.92 -174.143 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 96.9 mttt -111.13 148.43 32.73 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.588 1.18 . . . . 0.0 109.324 172.656 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 97.0 m -85.1 124.88 32.29 Favored 'General case' 0 C--N 1.322 -0.597 0 O-C-N 124.518 1.136 . . . . 0.0 110.393 175.231 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.589 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 85.1 m -69.14 142.35 92.78 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.469 1.106 . . . . 0.0 108.306 -173.003 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . 0.421 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 96.5 Cg_endo -76.9 154.31 33.65 Favored 'Trans proline' 0 C--N 1.359 1.114 0 O-C-N 124.574 1.828 . . . . 0.0 110.972 175.577 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -56.58 134.94 54.75 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.507 1.129 . . . . 0.0 110.18 -178.654 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.56 -11.62 64.85 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.558 1.161 . . . . 0.0 110.971 176.558 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.421 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 71.4 mmtt -104.69 148.24 26.78 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.512 0.772 . . . . 0.0 109.239 176.401 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 19.2 t-20 -135.36 -49.98 0.73 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.423 1.077 . . . . 0.0 109.398 -168.564 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 50.7 mt -84.82 155.01 21.97 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.426 1.079 . . . . 0.0 109.255 -167.515 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.517 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 90.4 m -113.24 127.12 56.06 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.512 1.133 . . . . 0.0 108.332 178.243 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.447 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 30.9 p90 -120.32 157.02 30.1 Favored 'General case' 0 C--N 1.323 -0.576 0 O-C-N 124.466 1.104 . . . . 0.0 110.99 -175.116 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.0 ptpt -132.41 149.85 52.27 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.477 1.11 . . . . 0.0 109.324 171.293 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 79.3 mtp -114.46 137.08 52.3 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.48 1.112 . . . . 0.0 111.048 -176.311 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 96.9 m-85 -115.24 166.2 12.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.522 1.139 . . . . 0.0 110.947 174.466 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.41 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.1 mtt -114.95 142.04 47.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 0.0 111.039 164.644 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.4 mmm -47.73 -30.68 4.05 Favored 'General case' 0 C--N 1.327 -0.401 0 O-C-N 124.356 1.035 . . . . 0.0 111.02 -173.031 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.3 t -65.08 -66.71 0.51 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 0.0 110.009 172.871 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 62.5 t0 -94.45 82.58 4.04 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 1.129 . . . . 0.0 109.243 -174.997 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.453 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.25 -19.98 52.61 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.548 1.155 . . . . 0.0 109.288 174.868 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 94.7 m -72.23 -45.05 61.84 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.488 1.118 . . . . 0.0 110.437 -171.705 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.9 mm -125.44 124.96 25.12 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.463 1.102 . . . . 0.0 109.278 -174.219 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 73.3 Cg_endo -72.53 157.32 52.93 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.463 1.77 . . . . 0.0 110.934 177.94 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 34.4 m -116.89 -22.76 4.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.351 -165.819 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 46.7 mtpt -142.12 138.59 31.75 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.507 1.129 . . . . 0.0 109.279 -179.486 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.4 mpp_? -139.9 150.02 44.07 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.452 1.095 . . . . 0.0 110.345 175.433 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -177.02 -165.98 33.25 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.548 1.155 . . . . 0.0 111.128 -176.172 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . 0.622 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 72.3 m -108.77 150.96 26.86 Favored 'General case' 0 C--N 1.324 -0.527 0 N-CA-C 108.401 -0.963 . . . . 0.0 108.401 -175.127 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.458 HD13 ' HD3' ' A' ' 43' ' ' PRO . 14.4 tt -160.03 161.73 1.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.427 1.079 . . . . 0.0 109.284 169.631 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 26.4 p-10 -88.83 -46.61 8.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.131 . . . . 0.0 109.346 179.795 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 66.3 t -114.24 127.75 71.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.498 1.124 . . . . 0.0 109.271 -178.663 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.2 t -69.65 122.82 87.04 Favored Pre-proline 0 C--N 1.323 -0.55 0 O-C-N 124.417 1.073 . . . . 0.0 108.24 -175.162 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . 0.458 ' HD3' HD13 ' A' ' 39' ' ' ILE . 51.0 Cg_endo -69.97 139.28 39.12 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.57 1.826 . . . . 0.0 110.974 -179.413 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.86 157.95 36.43 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.535 1.147 . . . . 0.0 109.284 -178.671 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 94.9 m-20 -73.98 143.53 45.57 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.473 1.108 . . . . 0.0 109.412 -173.899 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 87.8 p -110.79 176.78 4.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.573 1.17 . . . . 0.0 109.935 178.251 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.03 -26.87 57.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 109.188 -176.532 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.8 mt -95.77 -48.6 5.7 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.498 1.124 . . . . 0.0 109.31 -172.303 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 29.2 m -124.52 146.87 29.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.562 1.164 . . . . 0.0 109.312 -175.491 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.7 tttt -105.83 145.23 31.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 109.288 178.976 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.2 m-85 -116.74 127.17 54.12 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.455 1.097 . . . . 0.0 111.008 -178.418 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . 0.429 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 60.6 t -124.9 130.22 73.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 109.331 173.232 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . 0.447 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 15.1 m -118.83 161.46 20.11 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.419 1.074 . . . . 0.0 108.309 179.143 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.6 p -157.59 149.8 22.5 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.485 1.115 . . . . 0.0 108.32 174.155 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.8 p-10 -105.05 33.18 3.76 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.452 1.095 . . . . 0.0 109.309 -157.372 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . 0.414 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 75.2 p -134.99 172.08 13.52 Favored 'General case' 0 C--N 1.327 -0.381 0 O-C-N 124.479 1.112 . . . . 0.0 110.305 173.7 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 41.4 m-20 -75.85 137.25 40.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.148 . . . . 0.0 109.341 -172.693 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 77.6 mtm180 50.7 33.22 7.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.375 1.047 . . . . 0.0 110.264 171.973 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . 0.517 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 30.6 p -84.52 -25.58 28.7 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.464 1.102 . . . . 0.0 108.327 -175.967 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 49.6 p30 . . . . . 0 C--N 1.324 -0.521 0 O-C-N 124.535 1.147 . . . . 0.0 109.271 179.819 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 95.2 mttt . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.614 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 83.0 m -125.03 157.66 35.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.546 1.154 . . . . 0.0 108.432 175.385 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . 0.504 ' HB2' ' OXT' ' A' ' 60' ' ' ASN . 91.6 m-20 -81.86 156.34 24.89 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 109.325 -177.701 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 26.9 mmmt -140.52 -83.08 0.23 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.452 1.095 . . . . 0.0 109.371 -177.879 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.617 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 54.5 tp -88.2 133.87 33.92 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.533 1.146 . . . . 0.0 109.293 -179.501 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.524 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.5 m -63.52 153.28 83.42 Favored Pre-proline 0 C--N 1.324 -0.525 0 O-C-N 124.598 1.186 . . . . 0.0 109.294 177.214 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . 0.524 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 89.3 Cg_endo -84.1 -41.54 0.63 Allowed 'Cis proline' 0 C--N 1.36 1.144 0 C-N-CA 121.115 -2.452 . . . . 0.0 111.014 1.902 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . 0.428 ' O ' ' C ' ' A' ' 10' ' ' ALA . 51.4 mm -115.19 -22.33 4.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.567 1.167 . . . . 0.0 109.298 -167.115 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.617 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -41.67 134.62 2.42 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.354 1.034 . . . . 0.0 109.401 -171.092 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 47.5 p90 -138.83 162.08 35.67 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.444 1.09 . . . . 0.0 111.048 -172.988 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 94.5 mttt -125.41 157.85 35.83 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 0.0 109.296 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 93.6 m -81.66 129.03 34.56 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 110.425 179.788 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.614 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 85.3 m -69.21 148.02 97.45 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.538 1.149 . . . . 0.0 108.349 -176.788 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . 0.427 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 85.3 Cg_endo -76.01 155.66 38.4 Favored 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.505 1.792 . . . . 0.0 111.037 176.562 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -56.28 135.5 53.58 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.551 1.157 . . . . 0.0 110.336 -177.428 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.23 -15.51 62.23 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.515 1.135 . . . . 0.0 110.941 175.75 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.427 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 71.7 mmtt -99.74 148.97 23.82 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.41 0.712 . . . . 0.0 109.377 178.308 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.0 t-20 -135.6 -51.24 0.74 Allowed 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.568 1.167 . . . . 0.0 109.387 -168.496 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 40.8 mt -85.1 154.42 22.06 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.475 1.109 . . . . 0.0 109.303 -167.09 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.474 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 90.0 m -112.61 125.35 54.18 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.406 1.066 . . . . 0.0 108.299 177.623 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.503 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 31.0 p90 -121.28 159.66 25.53 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.466 1.104 . . . . 0.0 110.971 -175.662 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.409 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 15.3 ptpt -133.05 149.94 52.15 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.42 1.075 . . . . 0.0 109.256 174.474 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 77.9 mtm -115.72 136.44 53.05 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.503 1.127 . . . . 0.0 111.097 -176.609 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.411 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 76.6 m-85 -112.98 170.76 7.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.625 1.203 . . . . 0.0 110.989 175.309 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 64.8 mtt -117.82 146.04 44.13 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.603 1.189 . . . . 0.0 111.014 170.594 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 93.9 mmm -52.68 -22.34 5.03 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.453 1.096 . . . . 0.0 111.028 175.638 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.1 t -65.03 -77.59 0.06 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.517 1.136 . . . . 0.0 110.042 166.946 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 67.8 t0 -100.8 95.17 6.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 109.211 -174.774 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 2.5 mm? -79.81 -28.05 40.24 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.52 1.138 . . . . 0.0 109.343 175.953 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 97.7 m -66.89 -41.78 86.62 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.59 1.181 . . . . 0.0 110.332 -169.959 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.0 mm -124.81 127.7 25.08 Favored Pre-proline 0 C--N 1.323 -0.551 0 O-C-N 124.552 1.157 . . . . 0.0 109.211 -174.493 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . 0.409 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 60.2 Cg_endo -70.78 159.27 53.19 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.418 1.746 . . . . 0.0 110.976 179.217 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 28.3 m -113.34 -32.99 2.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.458 1.099 . . . . 0.0 109.302 -166.67 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 36.1 mtpt -150.05 146.06 26.75 Favored 'General case' 0 C--N 1.327 -0.397 0 O-C-N 124.462 1.101 . . . . 0.0 109.202 179.659 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . 0.431 HH11 ' HB3' ' A' ' 4' ' ' ASN . 0.2 OUTLIER -132.2 170.89 14.38 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.453 1.096 . . . . 0.0 110.251 175.67 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 179.51 -169.41 40.45 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.465 1.103 . . . . 0.0 111.075 -179.376 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . 0.612 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 81.2 m -106.19 151.25 25.01 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 108.263 -1.014 . . . . 0.0 108.263 -177.579 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.455 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.8 tt -159.84 161.42 1.51 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.537 1.148 . . . . 0.0 109.195 168.432 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 24.6 p-10 -88.82 -46.83 8.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.407 1.067 . . . . 0.0 109.34 179.315 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 67.1 t -112.95 128.32 69.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 -177.687 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.9 t -70.07 121.67 83.72 Favored Pre-proline 0 C--N 1.326 -0.452 0 O-C-N 124.526 1.141 . . . . 0.0 108.258 -172.606 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . 0.455 ' HD3' HD13 ' A' ' 39' ' ' ILE . 50.4 Cg_endo -70.16 138.55 36.8 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.486 1.782 . . . . 0.0 110.999 -179.466 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.21 159.03 34.74 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 1.131 . . . . 0.0 109.255 178.848 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.7 m-20 -71.96 142.39 49.41 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.103 . . . . 0.0 109.257 -174.287 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 95.4 p -108.21 174.71 5.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 109.991 177.045 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.0 mt -74.76 -26.85 60.06 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.633 1.208 . . . . 0.0 109.261 -177.636 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.6 mt -93.19 -51.22 5.12 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.425 1.078 . . . . 0.0 109.262 -172.639 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 29.2 m -125.43 147.33 30.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.431 1.082 . . . . 0.0 109.362 -174.604 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . 0.411 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.9 tttt -102.76 145.84 29.14 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.433 1.083 . . . . 0.0 109.357 179.522 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 97.4 m-85 -117.0 124.71 50.01 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.622 1.201 . . . . 0.0 110.96 -178.004 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 57.6 t -125.3 130.33 72.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.434 1.084 . . . . 0.0 109.32 172.051 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . 0.503 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 8.1 m -118.95 161.41 20.24 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.449 1.093 . . . . 0.0 108.289 -178.206 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.9 p -156.78 150.01 24.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 108.293 174.148 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.8 p-10 -105.39 34.58 3.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.622 1.202 . . . . 0.0 109.29 -157.699 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . 0.418 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 64.5 p -136.52 172.44 13.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 110.463 173.954 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 42.4 m-20 -75.88 136.05 40.14 Favored 'General case' 0 C--N 1.327 -0.4 0 O-C-N 124.417 1.073 . . . . 0.0 109.333 -172.691 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 72.4 mtm180 51.72 32.53 9.55 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.125 . . . . 0.0 110.338 171.622 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . 0.474 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 30.7 p -84.34 -25.04 29.49 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.523 1.139 . . . . 0.0 108.306 -175.002 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . 0.778 ' OXT' ' OD1' ' A' ' 60' ' ' ASN . 52.4 p30 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 109.27 179.759 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 28.2 mmtp . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.682 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 65.1 m -119.34 147.12 44.68 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.528 1.142 . . . . 0.0 108.233 177.058 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . 0.615 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 99.6 m-20 -78.86 151.32 31.89 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.508 1.13 . . . . 0.0 109.404 -175.496 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 67.9 mmtt -136.7 -84.25 0.35 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.475 1.109 . . . . 0.0 109.4 -179.24 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.638 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 50.7 tp -87.24 137.75 32.07 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.481 1.113 . . . . 0.0 109.254 179.246 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.497 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.0 m -65.08 153.23 89.59 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.526 1.141 . . . . 0.0 109.363 176.381 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . 0.497 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 96.0 Cg_endo -84.23 -42.75 0.5 Allowed 'Cis proline' 0 C--N 1.359 1.106 0 C-N-CA 120.988 -2.505 . . . . 0.0 111.124 1.479 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . 0.417 ' O ' ' C ' ' A' ' 10' ' ' ALA . 50.7 mm -116.29 -16.94 8.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.527 1.142 . . . . 0.0 109.331 -165.814 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.638 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -42.45 132.5 3.53 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.492 1.12 . . . . 0.0 109.379 -172.125 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 50.9 p90 -137.16 161.0 37.34 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.531 1.144 . . . . 0.0 110.915 -173.604 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 96.3 mttt -124.53 155.05 39.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.436 1.085 . . . . 0.0 109.301 177.11 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 92.9 m -85.98 126.28 34.01 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.482 1.114 . . . . 0.0 110.424 -172.949 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.682 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 98.9 m -69.35 142.91 92.85 Favored Pre-proline 0 C--N 1.324 -0.528 0 O-C-N 124.491 1.12 . . . . 0.0 108.309 -178.06 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 92.2 Cg_endo -76.28 155.09 37.03 Favored 'Trans proline' 0 C--N 1.358 1.065 0 O-C-N 124.593 1.839 . . . . 0.0 110.91 178.282 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -56.25 136.23 53.18 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.392 1.058 . . . . 0.0 110.258 176.18 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 101.98 -27.5 20.14 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.455 1.097 . . . . 0.0 110.985 -176.895 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 84.9 mttt -99.5 154.67 18.06 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.561 0.801 . . . . 0.0 109.386 174.164 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 42.6 t30 -149.13 -35.62 0.18 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.418 1.074 . . . . 0.0 109.37 -167.699 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 47.6 mt -92.69 152.83 19.31 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.43 1.081 . . . . 0.0 109.287 -172.914 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 96.8 m -114.19 128.45 56.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.141 . . . . 0.0 108.322 173.136 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.47 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 33.2 p90 -119.45 159.51 24.12 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.604 1.19 . . . . 0.0 110.969 -177.102 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 14.8 ptpt -131.7 148.8 52.61 Favored 'General case' 0 C--N 1.323 -0.557 0 O-C-N 124.613 1.196 . . . . 0.0 109.323 170.212 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 77.7 mtm -113.31 135.57 53.7 Favored 'General case' 0 C--N 1.327 -0.376 0 O-C-N 124.398 1.061 . . . . 0.0 111.012 -177.944 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.402 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 85.4 m-85 -111.22 169.69 8.62 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.375 1.047 . . . . 0.0 111.028 173.076 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.42 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.0 mtt -117.19 142.14 47.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.346 1.028 . . . . 0.0 111.058 165.361 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 93.2 mmm -47.22 -30.21 2.85 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.658 1.224 . . . . 0.0 110.88 -173.121 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.5 t -61.92 -75.88 0.07 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.43 1.081 . . . . 0.0 109.913 171.149 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 62.3 t0 -89.46 84.5 6.41 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.494 1.121 . . . . 0.0 109.263 -174.744 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.499 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.18 -20.0 52.82 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.448 1.092 . . . . 0.0 109.291 175.156 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.8 m -72.01 -44.49 63.35 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.412 1.07 . . . . 0.0 110.397 -172.835 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.8 mm -125.48 126.51 25.03 Favored Pre-proline 0 C--N 1.326 -0.436 0 O-C-N 124.533 1.146 . . . . 0.0 109.143 -174.578 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 70.8 Cg_endo -71.81 160.44 47.9 Favored 'Trans proline' 0 C--N 1.362 1.254 0 O-C-N 124.465 1.771 . . . . 0.0 110.976 178.545 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 20.9 m -110.77 -33.03 2.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.35 1.031 . . . . 0.0 109.276 -166.301 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 30.9 mtpt -150.01 149.44 30.36 Favored 'General case' 0 C--N 1.322 -0.595 0 O-C-N 124.558 1.161 . . . . 0.0 109.42 179.674 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . 0.448 HH11 ' HB3' ' A' ' 4' ' ' ASN . 0.1 OUTLIER -134.92 170.92 15.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 0.0 110.332 174.766 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 176.39 -168.13 40.06 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.49 1.119 . . . . 0.0 111.078 178.836 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . 0.672 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 79.1 m -102.87 153.25 20.38 Favored 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 108.337 -0.986 . . . . 0.0 108.337 -177.786 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.491 HD13 ' HD3' ' A' ' 43' ' ' PRO . 12.5 tt -158.4 162.56 1.4 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.419 0 O-C-N 124.559 1.162 . . . . 0.0 109.245 168.542 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.3 p-10 -89.81 -48.47 7.23 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.52 1.138 . . . . 0.0 109.337 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.9 t -114.75 129.51 70.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.539 0 O-C-N 124.566 1.166 . . . . 0.0 109.389 -178.715 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 47.0 t -69.62 122.62 86.36 Favored Pre-proline 0 C--N 1.324 -0.543 0 O-C-N 124.598 1.186 . . . . 0.0 108.316 -173.476 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . 0.491 ' HD3' HD13 ' A' ' 39' ' ' ILE . 59.5 Cg_endo -73.99 139.87 27.72 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.534 1.807 . . . . 0.0 110.999 -178.246 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.79 159.31 33.81 Favored 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.517 1.136 . . . . 0.0 109.283 -179.818 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 93.6 m-20 -73.49 143.25 46.67 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.598 1.186 . . . . 0.0 109.319 -174.846 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 91.2 p -109.25 176.61 5.02 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.484 1.115 . . . . 0.0 109.931 178.483 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.09 -26.09 56.12 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.473 1.108 . . . . 0.0 109.316 -176.127 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.2 mt -96.65 -48.73 5.39 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.452 1.095 . . . . 0.0 109.288 -172.509 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 29.9 m -124.81 147.21 29.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.452 1.095 . . . . 0.0 109.333 -174.892 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . 0.402 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.6 tttt -105.57 145.04 31.49 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.485 1.116 . . . . 0.0 109.373 179.359 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 97.6 m-85 -116.33 126.46 53.54 Favored 'General case' 0 C--N 1.323 -0.556 0 O-C-N 124.618 1.199 . . . . 0.0 111.0 -177.732 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . 0.402 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 56.7 t -125.45 128.5 72.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.603 1.19 . . . . 0.0 109.259 172.437 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . 0.47 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 6.3 m -118.33 160.82 20.99 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.427 1.079 . . . . 0.0 108.202 -178.374 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.1 p -159.12 148.86 18.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.429 1.081 . . . . 0.0 108.33 174.486 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.1 p-10 -104.72 32.78 3.91 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.436 1.085 . . . . 0.0 109.412 -160.371 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 68.6 p -134.99 170.78 15.37 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.528 1.142 . . . . 0.0 110.377 177.696 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 51.7 m-20 -77.15 135.67 38.56 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.483 1.115 . . . . 0.0 109.29 -170.746 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 48.0 mtm180 53.31 29.98 9.44 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.45 1.094 . . . . 0.0 110.297 171.866 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 27.7 p -82.37 -22.25 35.54 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.436 1.085 . . . . 0.0 108.253 -175.089 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . 0.615 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 54.7 p30 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.41 1.069 . . . . 0.0 109.337 174.398 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 27.5 mmtp . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.367 -0.605 . . . . 0.0 109.367 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.686 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 61.8 m -118.37 151.07 38.45 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.597 1.186 . . . . 0.0 108.245 175.96 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . 0.504 ' HB2' ' OXT' ' A' ' 60' ' ' ASN . 93.2 m-20 -79.86 149.14 31.06 Favored 'General case' 0 C--N 1.327 -0.407 0 O-C-N 124.419 1.074 . . . . 0.0 109.288 -175.559 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 65.1 mmtt -137.03 -84.89 0.33 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.55 1.156 . . . . 0.0 109.293 179.666 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.648 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 53.0 tp -86.65 137.94 32.07 Favored 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.495 1.122 . . . . 0.0 109.288 179.819 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.488 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 34.8 m -66.24 153.11 93.08 Favored Pre-proline 0 C--N 1.326 -0.434 0 O-C-N 124.478 1.111 . . . . 0.0 109.356 177.168 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . 0.488 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 97.8 Cg_endo -84.19 -42.45 0.53 Allowed 'Cis proline' 0 C--N 1.361 1.199 0 C-N-CA 121.038 -2.484 . . . . 0.0 110.936 1.35 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . 0.415 ' O ' ' C ' ' A' ' 10' ' ' ALA . 51.0 mm -116.23 -16.59 8.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.576 1.172 . . . . 0.0 109.349 -166.009 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.648 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -42.45 134.47 3.01 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.576 1.173 . . . . 0.0 109.314 -172.059 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 47.4 p90 -137.8 160.22 39.86 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.413 1.071 . . . . 0.0 111.057 -172.058 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 95.1 mttt -123.53 154.99 38.42 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.483 1.114 . . . . 0.0 109.313 176.491 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 92.8 m -87.02 126.02 34.48 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.434 1.084 . . . . 0.0 110.392 -171.954 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.663 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 97.5 m -69.5 143.29 92.89 Favored Pre-proline 0 C--N 1.326 -0.441 0 O-C-N 124.528 1.143 . . . . 0.0 108.363 -178.839 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 94.6 Cg_endo -76.38 155.17 36.57 Favored 'Trans proline' 0 C--N 1.361 1.225 0 O-C-N 124.548 1.815 . . . . 0.0 111.011 178.913 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -56.17 136.59 52.69 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.51 1.131 . . . . 0.0 110.297 175.921 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 101.29 -26.83 23.18 Favored Glycine 0 CA--C 1.531 1.064 0 O-C-N 124.293 0.996 . . . . 0.0 111.002 -176.853 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 86.0 mttt -99.67 154.99 17.85 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.632 0.842 . . . . 0.0 109.299 173.529 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 42.8 t30 -149.22 -35.58 0.18 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.374 1.046 . . . . 0.0 109.327 -168.401 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 44.8 mt -92.81 154.18 18.42 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 109.246 -173.618 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.413 ' HB3' ' ND2' ' A' ' 60' ' ' ASN . 99.6 m -114.85 131.1 56.95 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.391 1.057 . . . . 0.0 108.273 172.617 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.486 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 32.5 p90 -120.75 159.35 25.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.472 1.108 . . . . 0.0 110.965 -177.12 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.402 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 15.1 ptpt -131.9 149.44 52.44 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.436 1.085 . . . . 0.0 109.286 170.288 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 77.6 mtm -113.74 135.14 54.27 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.536 1.148 . . . . 0.0 110.96 -178.197 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.402 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 84.5 m-85 -110.76 169.24 8.89 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.595 1.184 . . . . 0.0 111.113 172.577 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.419 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.0 mtt -116.5 142.16 47.23 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.613 1.195 . . . . 0.0 110.909 165.075 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.8 mmm -47.19 -30.11 2.74 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.537 1.148 . . . . 0.0 110.929 -173.139 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.4 t -61.86 -75.91 0.06 Allowed 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.44 1.087 . . . . 0.0 110.033 171.105 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 61.9 t0 -89.24 84.23 6.5 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 109.326 -174.849 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.499 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.12 -20.05 52.89 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.535 1.147 . . . . 0.0 109.298 175.014 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.3 m -71.69 -44.7 63.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.623 1.202 . . . . 0.0 110.477 -172.84 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 39.1 mm -125.46 126.45 25.04 Favored Pre-proline 0 C--N 1.326 -0.436 0 O-C-N 124.479 1.112 . . . . 0.0 109.409 -174.806 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . 0.402 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 71.9 Cg_endo -71.35 160.06 49.84 Favored 'Trans proline' 0 C--N 1.36 1.132 0 O-C-N 124.481 1.78 . . . . 0.0 111.026 178.526 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 20.1 m -110.53 -32.62 2.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.443 1.089 . . . . 0.0 109.321 -166.615 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 31.3 mtpt -149.85 149.83 31.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.448 1.093 . . . . 0.0 109.239 179.515 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . 0.453 ' HD3' ' N ' ' A' ' 36' ' ' ARG . 0.4 OUTLIER -135.23 169.96 16.65 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.48 1.113 . . . . 0.0 110.293 174.408 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 177.97 -169.01 40.71 Favored Glycine 0 CA--C 1.529 0.917 0 O-C-N 124.516 1.135 . . . . 0.0 111.046 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . 0.686 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 75.2 m -103.06 153.16 20.55 Favored 'General case' 0 C--N 1.324 -0.517 0 N-CA-C 108.278 -1.008 . . . . 0.0 108.278 -178.283 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.494 HD13 ' HD3' ' A' ' 43' ' ' PRO . 12.5 tt -158.54 162.56 1.38 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.432 1.082 . . . . 0.0 109.319 168.818 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.5 p-10 -89.94 -48.61 7.11 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.491 1.119 . . . . 0.0 109.313 179.901 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.2 t -114.74 129.58 70.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.458 1.099 . . . . 0.0 109.369 -178.762 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 47.5 t -69.68 123.02 87.7 Favored Pre-proline 0 C--N 1.324 -0.529 0 O-C-N 124.557 1.161 . . . . 0.0 108.29 -173.369 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . 0.494 ' HD3' HD13 ' A' ' 39' ' ' ILE . 59.3 Cg_endo -73.84 139.71 27.94 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.434 1.755 . . . . 0.0 111.049 -178.207 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.78 159.12 34.17 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.492 1.12 . . . . 0.0 109.313 -179.85 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 93.5 m-20 -73.61 143.14 46.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.125 . . . . 0.0 109.302 -174.573 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 91.1 p -109.13 176.51 5.07 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.498 1.124 . . . . 0.0 110.027 178.423 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.29 -25.67 55.09 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.616 1.197 . . . . 0.0 109.365 -176.099 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.3 mt -96.81 -48.66 5.37 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.489 1.118 . . . . 0.0 109.316 -172.608 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 29.7 m -124.78 147.16 29.43 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.52 1.138 . . . . 0.0 109.305 -175.067 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . 0.402 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.6 tttt -105.36 145.02 31.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.459 1.099 . . . . 0.0 109.275 179.26 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 97.7 m-85 -116.34 126.32 53.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.614 1.196 . . . . 0.0 110.979 -177.828 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 59.4 t -125.72 128.95 72.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.614 1.196 . . . . 0.0 109.314 172.602 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . 0.486 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 6.7 m -118.82 161.82 19.5 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 0.0 108.264 -178.213 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.4 p -159.17 148.71 18.73 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.613 1.195 . . . . 0.0 108.315 174.594 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.0 p-10 -104.24 32.37 4.05 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.488 1.118 . . . . 0.0 109.336 -161.05 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 68.8 p -134.88 171.41 14.43 Favored 'General case' 0 C--N 1.322 -0.593 0 O-C-N 124.375 1.047 . . . . 0.0 110.427 177.654 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 54.1 m-20 -78.15 137.34 38.13 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.583 1.177 . . . . 0.0 109.281 -170.151 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 16.8 mtt180 52.05 29.31 6.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.566 1.166 . . . . 0.0 110.376 172.552 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 28.9 p -82.62 -26.44 32.23 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.466 1.104 . . . . 0.0 108.305 -173.542 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . 0.802 ' OXT' ' OD1' ' A' ' 60' ' ' ASN . 51.2 p30 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.544 1.152 . . . . 0.0 109.228 177.689 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 46.8 mmtm . . . . . 0 N--CA 1.452 -0.359 0 N-CA-C 109.4 -0.593 . . . . 0.0 109.4 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.675 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 84.3 m -125.57 160.76 28.76 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.551 1.157 . . . . 0.0 108.202 171.381 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . 0.617 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 99.6 m-20 -82.03 157.81 24.04 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.447 1.092 . . . . 0.0 109.257 179.894 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 39.3 ttpt -138.91 -84.92 0.26 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.478 1.111 . . . . 0.0 109.308 -179.781 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.676 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 50.6 tp -96.91 137.79 35.44 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.437 1.085 . . . . 0.0 109.254 -176.577 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.495 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.0 m -63.4 152.63 84.78 Favored Pre-proline 0 C--N 1.322 -0.602 0 O-C-N 124.581 1.175 . . . . 0.0 109.308 175.81 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . 0.495 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 94.1 Cg_endo -84.13 -42.16 0.56 Allowed 'Cis proline' 0 C--N 1.359 1.122 0 C-N-CA 120.945 -2.523 . . . . 0.0 111.0 1.861 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 50.8 mm -116.64 -17.54 7.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.268 -165.28 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.676 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -44.4 133.56 5.54 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.51 1.131 . . . . 0.0 109.353 -173.621 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 52.6 p90 -133.61 165.46 24.86 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 110.9 -173.521 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 11.1 ptmt -124.32 150.03 45.91 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.659 1.224 . . . . 0.0 109.282 -178.313 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 93.4 m -84.36 124.65 31.52 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.489 1.118 . . . . 0.0 110.49 177.521 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.566 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 91.3 m -69.4 145.95 96.04 Favored Pre-proline 0 C--N 1.323 -0.558 0 O-C-N 124.605 1.191 . . . . 0.0 108.283 -174.664 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . 0.417 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 87.9 Cg_endo -74.0 155.01 47.98 Favored 'Trans proline' 0 C--N 1.361 1.21 0 O-C-N 124.497 1.788 . . . . 0.0 110.986 175.806 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.65 134.26 56.03 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.322 1.014 . . . . 0.0 110.283 177.714 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 98.06 -20.91 48.67 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.463 1.102 . . . . 0.0 110.968 177.906 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.674 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -93.64 150.64 20.25 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.47 0.747 . . . . 0.0 109.337 178.097 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 19.0 t-20 -136.84 -47.62 0.6 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.582 1.176 . . . . 0.0 109.31 -170.845 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 44.0 mt -85.87 153.81 21.97 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.572 1.17 . . . . 0.0 109.371 -166.199 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.523 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 87.8 m -112.3 127.82 56.1 Favored 'General case' 0 C--N 1.323 -0.574 0 O-C-N 124.437 1.086 . . . . 0.0 108.318 176.194 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.47 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 31.7 p90 -120.94 159.15 26.16 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.479 1.112 . . . . 0.0 111.04 -176.189 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 13.9 ptpt -132.93 149.99 52.2 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.433 1.083 . . . . 0.0 109.245 170.216 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 85.3 mtp -111.83 138.41 48.47 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.548 1.155 . . . . 0.0 111.056 -177.59 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 94.0 m-85 -114.33 166.24 11.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.535 1.147 . . . . 0.0 110.956 174.497 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.404 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.1 mtt -117.15 140.85 49.01 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.387 1.054 . . . . 0.0 111.036 164.377 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 93.2 mmm -47.1 -32.4 4.14 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.567 1.167 . . . . 0.0 110.977 -172.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.4 t -64.87 -63.6 1.07 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.489 1.118 . . . . 0.0 110.001 174.01 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 62.9 t0 -97.23 82.84 3.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.431 1.082 . . . . 0.0 109.268 -174.966 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.458 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.84 -19.88 50.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.29 175.32 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.8 m -72.3 -45.05 61.71 Favored 'General case' 0 C--N 1.327 -0.398 0 O-C-N 124.539 1.15 . . . . 0.0 110.433 -172.003 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 39.5 mm -125.05 125.16 25.35 Favored Pre-proline 0 C--N 1.326 -0.455 0 O-C-N 124.494 1.122 . . . . 0.0 109.299 -174.273 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 74.3 Cg_endo -72.55 158.52 50.8 Favored 'Trans proline' 0 C--N 1.358 1.072 0 O-C-N 124.478 1.778 . . . . 0.0 110.883 178.546 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 33.9 m -116.07 -22.75 4.38 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.391 0 O-C-N 124.358 1.037 . . . . 0.0 109.314 -165.528 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 42.7 mtpt -143.35 141.13 30.83 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 109.263 -179.656 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.1 mpp_? -140.02 150.06 43.95 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.464 1.102 . . . . 0.0 110.333 174.032 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -178.54 -166.9 35.48 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.565 1.166 . . . . 0.0 110.926 -176.666 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . 0.675 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 66.5 m -107.63 153.04 23.49 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 108.366 -0.976 . . . . 0.0 108.366 -175.031 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.468 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.9 tt -160.14 162.24 1.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.567 1.167 . . . . 0.0 109.244 168.461 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.4 p-10 -89.01 -47.6 8.01 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.513 1.133 . . . . 0.0 109.252 179.636 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.9 t -113.95 127.76 71.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.52 1.138 . . . . 0.0 109.282 -178.461 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.0 t -69.75 123.21 88.14 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 108.405 -173.171 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . 0.468 ' HD3' HD13 ' A' ' 39' ' ' ILE . 52.2 Cg_endo -70.01 138.57 37.34 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.468 1.772 . . . . 0.0 111.049 -179.327 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.02 157.74 36.95 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.485 1.116 . . . . 0.0 109.252 -178.684 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 94.2 m-20 -74.4 143.59 44.71 Favored 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.474 1.109 . . . . 0.0 109.267 -174.41 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 88.4 p -110.78 176.83 4.88 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.509 1.131 . . . . 0.0 110.064 177.687 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.1 -27.22 57.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.443 1.09 . . . . 0.0 109.308 -176.629 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.3 mt -95.5 -48.62 5.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.61 1.194 . . . . 0.0 109.214 -172.261 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 28.7 m -124.16 146.54 29.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.441 1.088 . . . . 0.0 109.299 -175.657 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.7 tttt -106.07 145.58 31.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.453 1.096 . . . . 0.0 109.337 179.156 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 97.9 m-85 -117.04 124.4 49.2 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.499 1.124 . . . . 0.0 110.993 -178.801 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . 0.404 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 60.0 t -123.68 127.47 73.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.492 1.12 . . . . 0.0 109.25 174.815 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . 0.47 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 9.6 m -119.53 161.97 19.7 Favored 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.537 1.148 . . . . 0.0 108.275 -178.586 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.4 p -159.84 150.0 18.62 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.541 1.151 . . . . 0.0 108.323 175.472 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.0 p-10 -104.92 34.12 3.32 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.458 1.099 . . . . 0.0 109.35 -156.035 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . 0.421 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 72.9 p -135.4 172.32 13.17 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.401 1.063 . . . . 0.0 110.408 173.742 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 39.5 m-20 -73.97 136.09 43.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.503 1.127 . . . . 0.0 109.271 -172.71 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 55.3 mtm180 50.1 31.79 5.27 Favored 'General case' 0 C--N 1.322 -0.591 0 O-C-N 124.582 1.176 . . . . 0.0 110.251 171.796 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . 0.523 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 25.2 p -79.99 -21.07 44.06 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.469 1.106 . . . . 0.0 108.295 -175.513 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . 0.617 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 47.3 p30 . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.478 1.111 . . . . 0.0 109.351 173.908 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 46.2 mmtm . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.682 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 58.0 m -121.03 148.53 44.01 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.503 1.127 . . . . 0.0 108.277 172.311 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . 0.531 ' HB2' ' OXT' ' A' ' 60' ' ' ASN . 72.3 m-20 -87.13 141.25 28.8 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.666 1.229 . . . . 0.0 109.374 178.868 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 82.6 mttt -136.05 -84.1 0.38 Allowed 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.58 1.175 . . . . 0.0 109.303 175.382 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.545 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 58.7 tp -61.7 127.05 29.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.533 1.146 . . . . 0.0 109.297 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.565 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.0 m -68.52 155.23 93.21 Favored Pre-proline 0 C--N 1.324 -0.514 0 O-C-N 124.573 1.171 . . . . 0.0 109.369 -179.067 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . 0.565 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 95.5 Cg_endo -84.17 -41.25 0.65 Allowed 'Cis proline' 0 C--N 1.359 1.088 0 C-N-CA 121.028 -2.488 . . . . 0.0 110.95 0.913 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . 0.434 ' O ' ' C ' ' A' ' 10' ' ' ALA . 49.0 mm -114.97 -22.25 4.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.552 1.158 . . . . 0.0 109.356 -167.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.545 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -40.41 134.91 1.61 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.626 1.204 . . . . 0.0 109.424 -170.897 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 51.5 p90 -132.94 158.49 42.49 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.428 1.08 . . . . 0.0 110.969 -172.655 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 87.9 mttt -121.76 153.55 38.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.624 1.203 . . . . 0.0 109.34 179.726 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 85.0 m -87.21 126.8 35.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 110.353 -171.082 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.638 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 96.3 m -69.46 142.0 91.48 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.543 1.152 . . . . 0.0 108.328 179.299 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 93.3 Cg_endo -75.95 154.72 38.33 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.607 1.846 . . . . 0.0 110.88 -179.92 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -57.4 135.18 56.53 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 110.288 175.669 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 99.61 -21.1 46.77 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.526 1.142 . . . . 0.0 110.967 -177.547 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 83.5 mttt -103.78 152.32 22.02 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.566 0.803 . . . . 0.0 109.272 171.276 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.7 t-20 -135.16 -49.62 0.74 Allowed 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.451 1.095 . . . . 0.0 109.394 -170.381 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 37.2 mt -88.22 157.83 18.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 109.277 -166.932 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.411 ' O ' ' HA ' ' A' ' 53' ' ' CYS . 88.4 m -109.67 136.78 48.47 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.489 1.118 . . . . 0.0 108.347 171.699 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.487 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 30.9 p90 -122.46 155.81 35.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.45 1.094 . . . . 0.0 111.034 177.638 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.411 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 17.3 ptpt -131.88 147.39 52.47 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.443 1.089 . . . . 0.0 109.445 172.601 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 89.8 mtp -112.88 135.74 53.3 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.522 1.139 . . . . 0.0 111.032 -173.002 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.429 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 90.0 m-85 -115.01 168.13 10.19 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.526 1.142 . . . . 0.0 111.025 175.418 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 94.7 mtp -120.87 145.21 47.87 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 0.0 111.031 172.715 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 94.9 mmm -52.72 -22.36 5.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.433 1.083 . . . . 0.0 110.982 176.906 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 46.8 t -69.37 -69.3 0.35 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 0.0 109.986 168.765 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 67.0 t0 -104.45 91.87 4.08 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 0.0 109.317 -174.737 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.412 HD13 ' HA ' ' A' ' 30' ' ' LEU . 2.3 mm? -79.84 -28.43 40.1 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.643 1.214 . . . . 0.0 109.334 176.077 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 97.4 m -67.54 -42.9 81.96 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.539 1.149 . . . . 0.0 110.362 -169.72 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.5 mm -124.84 126.67 25.28 Favored Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.43 1.081 . . . . 0.0 109.383 -174.059 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . 0.411 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 65.9 Cg_endo -70.85 156.44 60.5 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.475 1.776 . . . . 0.0 111.109 178.535 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 26.3 m -113.02 -29.64 2.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.605 1.191 . . . . 0.0 109.325 -164.762 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 30.8 mtpt -146.95 149.38 33.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.395 1.059 . . . . 0.0 109.347 177.487 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . 0.401 ' HB3' ' ND2' ' A' ' 60' ' ' ASN . 0.0 OUTLIER -135.74 166.94 22.09 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 110.284 174.438 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -179.79 -168.86 39.24 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.471 1.107 . . . . 0.0 111.085 -179.108 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . 0.682 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 73.4 m -109.8 153.65 24.08 Favored 'General case' 0 C--N 1.323 -0.549 0 N-CA-C 108.234 -1.025 . . . . 0.0 108.234 -177.12 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.481 HD13 ' HD3' ' A' ' 43' ' ' PRO . 12.8 tt -159.6 162.6 1.27 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.478 1.111 . . . . 0.0 109.34 170.939 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 26.4 p-10 -88.98 -47.64 7.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.157 . . . . 0.0 109.329 179.017 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.8 t -114.5 129.43 70.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.43 1.081 . . . . 0.0 109.323 -179.828 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 44.8 t -69.38 124.25 90.08 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.563 1.164 . . . . 0.0 108.319 -173.466 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . 0.481 ' HD3' HD13 ' A' ' 39' ' ' ILE . 57.3 Cg_endo -72.68 139.92 31.67 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.483 1.781 . . . . 0.0 111.015 -177.736 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.93 158.15 36.11 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.662 1.226 . . . . 0.0 109.274 -179.85 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 93.0 m-20 -74.32 143.34 44.99 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.54 1.15 . . . . 0.0 109.353 -174.171 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 94.7 p -108.53 175.46 5.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.439 1.087 . . . . 0.0 110.029 176.802 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.0 mt -75.34 -27.63 59.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 109.266 -178.011 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.8 mt -91.64 -50.73 5.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 -173.17 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.2 m -124.65 146.43 30.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.538 0 O-C-N 124.578 1.173 . . . . 0.0 109.384 -175.376 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . 0.429 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.6 tttt -104.49 144.95 30.98 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.494 1.121 . . . . 0.0 109.294 178.813 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 97.8 m-85 -116.09 126.05 53.22 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.602 1.189 . . . . 0.0 110.996 -178.562 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 60.8 t -125.95 127.61 71.26 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.556 0 O-C-N 124.444 1.09 . . . . 0.0 109.367 173.078 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . 0.487 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 10.6 m -116.71 162.36 17.79 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.453 1.095 . . . . 0.0 108.229 -178.182 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.1 p -156.62 147.25 21.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.454 1.096 . . . . 0.0 108.411 175.769 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.6 p-10 -104.98 30.89 5.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.451 1.094 . . . . 0.0 109.281 -162.026 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 76.9 p -133.14 169.91 16.18 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.64 1.213 . . . . 0.0 110.323 177.145 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 48.2 m-20 -78.34 135.71 37.55 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.511 1.132 . . . . 0.0 109.198 -170.88 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 74.2 mtm180 54.05 32.88 16.44 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.372 1.045 . . . . 0.0 110.373 171.538 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 29.3 p -84.61 -26.7 27.71 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.408 1.068 . . . . 0.0 108.374 -178.202 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . 0.641 ' OXT' ' OD1' ' A' ' 60' ' ' ASN . 49.9 p-10 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.252 171.457 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 44.6 mmtm . . . . . 0 N--CA 1.454 -0.252 0 N-CA-C 109.218 -0.66 . . . . 0.0 109.218 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.675 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 62.4 m -119.03 148.12 43.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.543 1.152 . . . . 0.0 108.305 178.516 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . 0.605 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 97.4 m-20 -78.73 150.68 32.42 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.459 1.099 . . . . 0.0 109.377 -175.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 63.4 mmtt -135.77 -84.87 0.38 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.507 1.13 . . . . 0.0 109.319 -179.898 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.607 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 55.2 tp -87.01 133.4 33.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 109.23 179.398 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.51 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.7 m -62.89 153.07 81.39 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 109.384 177.596 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . 0.51 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 86.6 Cg_endo -84.66 -42.1 0.53 Allowed 'Cis proline' 0 C--N 1.361 1.198 0 C-N-CA 120.882 -2.549 . . . . 0.0 111.026 2.504 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . 0.427 ' O ' ' C ' ' A' ' 10' ' ' ALA . 50.7 mm -115.25 -22.48 4.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.507 1.13 . . . . 0.0 109.317 -165.851 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.607 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -41.25 133.97 2.26 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.526 1.141 . . . . 0.0 109.303 -170.726 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 50.7 p90 -137.96 162.53 33.83 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.659 1.224 . . . . 0.0 110.948 -171.677 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 95.5 mttt -124.39 155.96 37.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.614 1.196 . . . . 0.0 109.264 176.537 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 85.6 m -85.65 128.21 34.71 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.588 1.18 . . . . 0.0 110.429 -174.798 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.675 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 94.1 m -69.91 143.97 92.59 Favored Pre-proline 0 C--N 1.326 -0.42 0 O-C-N 124.449 1.093 . . . . 0.0 108.291 -179.414 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 96.1 Cg_endo -75.91 155.2 38.73 Favored 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.41 1.742 . . . . 0.0 111.039 178.844 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 89.0 tt0 -56.46 136.15 54.07 Favored 'General case' 0 C--N 1.323 -0.557 0 O-C-N 124.46 1.1 . . . . 0.0 110.395 174.369 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 100.03 -23.76 34.75 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.479 1.112 . . . . 0.0 110.934 -178.481 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 82.7 mttt -101.65 153.42 19.78 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.49 0.759 . . . . 0.0 109.317 172.488 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.8 t-20 -135.88 -49.77 0.7 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.599 1.187 . . . . 0.0 109.301 -174.001 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 40.3 mt -87.31 156.37 19.66 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.585 1.178 . . . . 0.0 109.363 -163.801 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 96.5 m -111.51 132.0 54.83 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.579 1.174 . . . . 0.0 108.303 175.024 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.449 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 31.4 p90 -122.85 159.08 28.91 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.561 1.163 . . . . 0.0 110.958 -176.933 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.7 ptpt -133.23 145.55 50.64 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.461 1.101 . . . . 0.0 109.249 169.8 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 75.2 mtm -109.6 137.67 47.09 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.519 1.137 . . . . 0.0 111.029 179.898 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 75.8 m-85 -111.96 169.59 8.74 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.471 1.107 . . . . 0.0 111.016 170.964 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.404 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.2 mtt -114.34 143.04 45.54 Favored 'General case' 0 C--N 1.323 -0.565 0 O-C-N 124.577 1.173 . . . . 0.0 111.072 164.032 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 89.5 mmm -48.67 -31.34 6.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 0.0 111.118 -172.91 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.2 t -64.37 -66.63 0.52 Allowed 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.402 1.064 . . . . 0.0 110.056 173.276 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 62.5 t0 -94.23 82.68 4.14 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.588 1.18 . . . . 0.0 109.307 -175.752 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.433 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.23 -20.27 52.1 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.337 1.023 . . . . 0.0 109.409 174.73 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 92.5 m -71.29 -44.44 65.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 110.44 -172.236 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 35.9 mm -125.67 125.22 24.97 Favored Pre-proline 0 C--N 1.326 -0.433 0 O-C-N 124.54 1.15 . . . . 0.0 109.317 -174.468 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 67.1 Cg_endo -71.25 159.4 52.03 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.517 1.799 . . . . 0.0 110.96 178.207 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 23.1 m -113.06 -28.52 2.47 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.521 1.138 . . . . 0.0 109.306 -164.818 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 35.3 mtpt -147.43 146.45 29.58 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.586 1.179 . . . . 0.0 109.273 -179.87 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -139.78 149.64 43.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.424 1.077 . . . . 0.0 110.288 176.062 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -171.67 -171.95 37.23 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.5 1.125 . . . . 0.0 110.994 -172.156 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . 0.675 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 71.7 m -104.73 152.6 22.33 Favored 'General case' 0 C--N 1.326 -0.452 0 N-CA-C 108.239 -1.023 . . . . 0.0 108.239 -177.619 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.474 HD13 ' HD3' ' A' ' 43' ' ' PRO . 11.9 tt -158.12 162.26 1.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.141 . . . . 0.0 109.235 169.578 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 22.6 p-10 -89.27 -49.15 6.89 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.431 1.082 . . . . 0.0 109.274 -179.566 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.6 t -114.3 129.24 70.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.509 1.131 . . . . 0.0 109.404 -177.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 47.0 t -69.83 121.0 81.27 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.559 1.162 . . . . 0.0 108.194 -173.618 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . 0.474 ' HD3' HD13 ' A' ' 39' ' ' ILE . 56.2 Cg_endo -72.05 139.7 33.26 Favored 'Trans proline' 0 C--N 1.361 1.22 0 O-C-N 124.485 1.781 . . . . 0.0 111.083 -179.048 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.72 159.94 33.57 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 0.0 109.363 179.277 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.7 m-20 -72.43 143.27 48.56 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 0.0 109.269 -174.344 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 90.7 p -108.58 176.08 5.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 110.009 176.844 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.46 -24.89 53.88 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 0.0 109.275 -176.418 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.6 mt -97.73 -48.58 5.16 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.539 1.149 . . . . 0.0 109.289 -172.091 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.4 m -125.11 146.31 30.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.556 1.16 . . . . 0.0 109.26 -175.021 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.9 tttt -103.45 145.14 30.44 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.149 . . . . 0.0 109.332 179.82 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 97.1 m-85 -116.62 125.75 52.25 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.442 1.089 . . . . 0.0 110.955 -177.715 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . 0.414 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 61.3 t -124.69 130.61 73.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.409 1.068 . . . . 0.0 109.292 172.176 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . 0.449 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 4.5 m -121.01 163.2 18.66 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.5 1.125 . . . . 0.0 108.282 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.0 p -161.53 150.03 15.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.574 1.171 . . . . 0.0 108.275 173.875 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 47.7 p-10 -105.28 33.52 3.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 109.282 -161.33 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . 0.419 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 67.0 p -134.38 171.16 14.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.369 1.043 . . . . 0.0 110.406 177.009 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 57.2 m-20 -78.98 135.65 36.98 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.459 1.1 . . . . 0.0 109.181 -171.221 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 73.4 mtm180 53.21 32.35 13.21 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.504 1.128 . . . . 0.0 110.353 173.029 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . 0.419 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 26.4 p -85.72 -22.16 27.93 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.514 1.134 . . . . 0.0 108.209 -174.499 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . 0.605 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 51.7 p30 . . . . . 0 C--N 1.324 -0.527 0 O-C-N 124.527 1.142 . . . . 0.0 109.347 174.342 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 93.0 mttt . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 109.252 -0.647 . . . . 0.0 109.252 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.648 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 67.6 m -122.27 154.87 36.98 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.466 1.104 . . . . 0.0 108.301 -178.684 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . 0.539 ' HB2' ' OXT' ' A' ' 60' ' ' ASN . 77.7 m-20 -89.32 144.27 26.21 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.496 1.122 . . . . 0.0 109.286 -177.388 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 84.6 mttt -137.05 -84.85 0.33 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.442 1.089 . . . . 0.0 109.257 173.612 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.559 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 57.1 tp -62.33 133.84 55.65 Favored 'General case' 0 C--N 1.323 -0.568 0 O-C-N 124.677 1.236 . . . . 0.0 109.358 -179.445 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.536 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 34.7 m -72.06 152.93 92.78 Favored Pre-proline 0 C--N 1.324 -0.522 0 O-C-N 124.667 1.23 . . . . 0.0 109.262 -179.668 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . 0.536 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 74.6 Cg_endo -87.79 -41.66 0.44 Allowed 'Cis proline' 0 C--N 1.359 1.103 0 C-N-CA 120.932 -2.528 . . . . 0.0 110.992 3.655 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . 0.408 ' O ' ' C ' ' A' ' 10' ' ' ALA . 50.8 mm -115.29 -15.91 9.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.415 1.072 . . . . 0.0 109.264 -169.696 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.559 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -42.5 134.29 3.1 Favored 'General case' 0 C--N 1.323 -0.557 0 O-C-N 124.558 1.161 . . . . 0.0 109.216 -171.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 34.7 p90 -136.75 155.47 49.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.542 1.151 . . . . 0.0 111.075 -172.559 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 92.2 mttt -123.03 153.6 39.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.416 1.073 . . . . 0.0 109.339 -178.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 91.4 m -86.01 130.06 34.65 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.505 1.128 . . . . 0.0 110.511 -172.55 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.648 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 93.6 m -69.16 146.13 96.73 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.47 1.106 . . . . 0.0 108.332 -177.638 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 84.9 Cg_endo -74.41 154.71 45.73 Favored 'Trans proline' 0 C--N 1.361 1.22 0 O-C-N 124.443 1.759 . . . . 0.0 111.024 178.156 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -55.92 135.25 52.36 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.492 1.12 . . . . 0.0 110.32 -178.842 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 99.12 -20.79 48.75 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.596 1.185 . . . . 0.0 111.133 -179.914 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 72.3 mmtt -99.2 149.95 22.56 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.385 0.697 . . . . 0.0 109.361 176.505 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.6 t-20 -135.0 -50.01 0.75 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.493 1.121 . . . . 0.0 109.256 -168.633 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 53.6 mt -87.07 156.06 19.89 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.464 1.103 . . . . 0.0 109.217 -166.499 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 99.3 m -110.31 123.23 49.45 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.384 1.052 . . . . 0.0 108.252 174.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.484 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 27.9 p90 -115.49 155.87 26.72 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.508 1.13 . . . . 0.0 110.94 -177.025 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.422 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 17.0 ptpt -132.1 148.07 52.47 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.603 1.19 . . . . 0.0 109.174 175.873 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 76.5 mtm -116.09 134.08 55.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 111.004 -175.381 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.409 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 74.8 m-85 -110.8 167.55 10.15 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.444 1.09 . . . . 0.0 110.911 175.055 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.418 ' O ' HD13 ' A' ' 30' ' ' LEU . 65.9 mtt -117.68 142.91 46.69 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.564 1.165 . . . . 0.0 111.003 165.498 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 91.2 mmm -46.75 -30.35 2.37 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.382 1.051 . . . . 0.0 110.918 -174.24 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.5 t -59.75 -75.97 0.05 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.466 1.104 . . . . 0.0 109.997 171.921 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 63.0 t0 -92.88 86.02 5.34 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.445 1.091 . . . . 0.0 109.445 -175.149 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.492 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -77.88 -21.22 51.63 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.482 1.114 . . . . 0.0 109.269 176.142 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 91.0 m -72.99 -43.53 62.1 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.511 1.132 . . . . 0.0 110.44 -172.161 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 41.7 mm -124.32 124.94 25.75 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 109.314 -175.911 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . 0.422 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 60.6 Cg_endo -68.87 158.34 58.27 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.556 1.819 . . . . 0.0 110.958 177.092 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 22.5 m -110.52 -32.65 2.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.477 1.11 . . . . 0.0 109.331 -166.206 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 31.2 mtpt -149.87 149.9 31.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.416 1.072 . . . . 0.0 109.317 178.206 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . 0.408 ' HB3' ' ND2' ' A' ' 60' ' ' ASN . 1.5 mpp_? -135.32 171.57 14.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.418 1.074 . . . . 0.0 110.277 176.705 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -177.66 -167.55 36.0 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.591 1.182 . . . . 0.0 111.075 -179.847 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . 0.641 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 83.7 m -110.58 149.07 30.92 Favored 'General case' 0 C--N 1.324 -0.526 0 N-CA-C 108.25 -1.018 . . . . 0.0 108.25 -177.417 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.459 HD13 ' HD3' ' A' ' 43' ' ' PRO . 14.0 tt -159.93 161.7 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.327 -0.395 0 O-C-N 124.515 1.134 . . . . 0.0 109.334 171.967 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.5 p-10 -88.56 -46.83 8.77 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.431 1.082 . . . . 0.0 109.345 179.761 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 66.6 t -113.67 128.81 70.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.564 1.165 . . . . 0.0 109.255 -178.829 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 49.1 t -69.47 122.32 85.2 Favored Pre-proline 0 C--N 1.328 -0.366 0 O-C-N 124.405 1.065 . . . . 0.0 108.319 -174.393 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . 0.459 ' HD3' HD13 ' A' ' 39' ' ' ILE . 48.2 Cg_endo -69.6 139.81 41.71 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.536 1.809 . . . . 0.0 110.936 -179.277 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.9 158.81 34.87 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.465 1.103 . . . . 0.0 109.351 -179.437 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 95.1 m-20 -74.12 145.46 44.32 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.387 1.055 . . . . 0.0 109.302 -173.691 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 86.5 p -111.56 177.43 4.65 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 0.0 109.978 176.611 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.1 mt -74.71 -32.2 62.09 Favored 'General case' 0 C--N 1.327 -0.394 0 O-C-N 124.456 1.098 . . . . 0.0 109.296 -177.512 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 94.9 mt -91.86 -47.72 7.17 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.571 1.169 . . . . 0.0 109.323 -171.266 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.1 m -124.76 147.31 29.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.551 1.157 . . . . 0.0 109.319 -175.45 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . 0.409 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.8 tttt -107.11 145.39 32.53 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.576 1.172 . . . . 0.0 109.269 -179.946 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 97.7 m-85 -117.52 123.86 47.3 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.524 1.14 . . . . 0.0 110.976 -177.325 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 61.2 t -125.04 131.4 72.58 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.551 0 O-C-N 124.501 1.125 . . . . 0.0 109.379 173.751 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . 0.484 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 20.6 m -118.1 156.43 28.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.125 . . . . 0.0 108.233 -178.569 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 3.9 p -151.84 144.21 24.08 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.468 1.105 . . . . 0.0 108.319 175.617 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.2 p-10 -102.88 34.42 2.86 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.406 1.066 . . . . 0.0 109.183 -161.153 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 77.2 p -135.08 170.55 15.74 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 110.396 176.187 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 52.6 m-20 -80.7 139.61 36.05 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.444 1.09 . . . . 0.0 109.221 -172.598 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 75.4 mtm180 54.12 33.7 18.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 110.355 171.03 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 19.2 p -85.03 -33.06 22.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 108.267 -176.872 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . 0.539 ' OXT' ' HB2' ' A' ' 4' ' ' ASN . 48.5 p30 . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.525 1.14 . . . . 0.0 109.319 -178.218 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 91.1 mttt . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.65 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 82.7 m -123.63 153.12 41.19 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.452 1.095 . . . . 0.0 108.287 174.306 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . 0.549 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 99.2 m-20 -77.51 159.98 28.96 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.514 1.134 . . . . 0.0 109.226 -170.647 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 36.5 ttpt -137.64 -84.91 0.31 Allowed 'General case' 0 C--N 1.327 -0.413 0 O-C-N 124.514 1.133 . . . . 0.0 109.293 179.503 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.629 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 50.3 tp -106.83 138.42 43.02 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.519 1.137 . . . . 0.0 109.397 -178.351 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.481 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.0 m -61.46 151.3 77.81 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.411 1.069 . . . . 0.0 109.243 175.469 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . 0.481 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 86.2 Cg_endo -83.75 -41.07 0.7 Allowed 'Cis proline' 0 C--N 1.36 1.168 0 C-N-CA 121.061 -2.475 . . . . 0.0 110.993 3.197 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . 0.407 ' O ' ' C ' ' A' ' 10' ' ' ALA . 50.9 mm -115.92 -23.84 3.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.423 1.077 . . . . 0.0 109.29 -165.418 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.629 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -42.87 134.12 3.41 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.387 1.054 . . . . 0.0 109.335 -171.493 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 52.3 p90 -140.49 164.92 28.86 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 0.0 110.978 -171.426 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 97.8 mttt -109.93 147.91 32.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.35 1.031 . . . . 0.0 109.343 172.338 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 97.7 m -84.97 124.94 32.26 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.398 1.061 . . . . 0.0 110.423 174.84 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.586 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 93.7 m -69.26 142.18 92.24 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.577 1.173 . . . . 0.0 108.347 -170.14 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . 0.41 ' HG2' ' CD ' ' A' ' 18' ' ' LYS . 97.0 Cg_endo -71.87 154.28 58.48 Favored 'Trans proline' 0 C--N 1.359 1.118 0 O-C-N 124.515 1.797 . . . . 0.0 110.999 173.547 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.9 135.7 56.92 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.559 1.162 . . . . 0.0 110.314 178.94 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 99.74 -22.25 41.28 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.402 1.063 . . . . 0.0 111.021 177.706 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.735 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -90.0 154.23 19.98 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 0.76 . . . . 0.0 109.289 177.267 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 39.9 t30 -152.78 -29.02 0.15 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.486 1.116 . . . . 0.0 109.334 -165.464 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 39.2 mt -93.6 152.7 18.84 Favored 'General case' 0 C--N 1.323 -0.563 0 O-C-N 124.644 1.215 . . . . 0.0 109.346 -179.183 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.515 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 92.4 m -113.44 133.46 55.19 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.426 1.079 . . . . 0.0 108.294 169.827 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.425 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 26.9 p90 -122.17 156.47 33.62 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.605 1.191 . . . . 0.0 110.986 -176.11 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 15.6 ptpt -131.96 149.93 52.29 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.364 1.04 . . . . 0.0 109.318 169.379 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . 0.417 ' HB2' ' HB2' ' A' ' 35' ' ' LYS . 76.8 mtp -117.26 136.42 53.1 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.366 1.041 . . . . 0.0 110.951 -175.569 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 96.3 m-85 -114.36 165.63 12.51 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 111.027 175.298 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.409 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.7 mtt -114.72 142.4 46.56 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.447 1.092 . . . . 0.0 111.08 164.582 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.3 mmm -47.4 -30.65 3.44 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.612 1.195 . . . . 0.0 111.023 -173.596 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.3 t -65.04 -66.63 0.52 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.616 1.198 . . . . 0.0 109.946 173.28 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 63.2 t0 -95.16 83.48 3.91 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.576 1.173 . . . . 0.0 109.294 -175.098 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.452 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.54 -19.97 51.71 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.532 1.145 . . . . 0.0 109.24 175.349 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 94.6 m -72.53 -45.23 60.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.552 1.157 . . . . 0.0 110.352 -171.508 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.7 mm -125.61 124.97 25.01 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.616 1.198 . . . . 0.0 109.295 -174.079 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 73.1 Cg_endo -72.58 156.82 53.46 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.594 1.839 . . . . 0.0 111.039 178.026 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 34.5 m -117.54 -22.52 4.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.552 1.157 . . . . 0.0 109.351 -165.572 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.417 ' HB2' ' HB2' ' A' ' 24' ' ' MET . 47.4 mtpt -140.7 135.95 32.12 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.558 1.161 . . . . 0.0 109.285 -179.497 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.3 mpp_? -139.99 150.06 44.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.411 1.069 . . . . 0.0 110.341 176.708 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -178.36 -164.96 32.28 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.518 1.136 . . . . 0.0 111.063 -176.402 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . 0.65 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 65.6 m -107.3 152.9 23.5 Favored 'General case' 0 C--N 1.326 -0.414 0 N-CA-C 108.334 -0.987 . . . . 0.0 108.334 -175.687 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.473 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.7 tt -160.26 162.19 1.29 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.541 0 O-C-N 124.581 1.176 . . . . 0.0 109.272 168.79 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.2 p-10 -89.97 -48.22 7.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.352 1.032 . . . . 0.0 109.231 179.204 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 66.6 t -114.0 127.27 71.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.521 1.138 . . . . 0.0 109.246 -177.278 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 47.5 t -69.93 123.53 88.89 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.581 1.175 . . . . 0.0 108.341 -173.154 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . 0.473 ' HD3' HD13 ' A' ' 39' ' ' ILE . 56.9 Cg_endo -71.18 138.99 34.48 Favored 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.466 1.771 . . . . 0.0 111.006 -179.736 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.89 157.69 36.94 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.412 1.07 . . . . 0.0 109.337 -178.834 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 95.4 m-20 -74.13 143.85 45.14 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.474 1.109 . . . . 0.0 109.365 -174.243 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 86.8 p -111.26 176.69 4.92 Favored 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.561 1.163 . . . . 0.0 109.959 178.487 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.02 -27.06 57.22 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.42 1.075 . . . . 0.0 109.298 -176.876 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.0 mt -95.4 -48.5 5.84 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.53 1.144 . . . . 0.0 109.318 -172.167 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 28.7 m -124.71 146.87 29.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.502 1.126 . . . . 0.0 109.169 -175.54 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.8 tttt -106.21 145.36 31.65 Favored 'General case' 0 C--N 1.327 -0.386 0 O-C-N 124.395 1.06 . . . . 0.0 109.312 178.805 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.0 m-85 -116.44 126.9 54.06 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.478 1.111 . . . . 0.0 111.04 -178.606 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 62.0 t -124.74 127.85 72.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.132 . . . . 0.0 109.285 173.402 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . 0.425 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 8.9 m -119.67 161.68 20.29 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.573 1.171 . . . . 0.0 108.37 -179.187 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.1 p -160.05 149.96 18.21 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.527 1.142 . . . . 0.0 108.268 175.595 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.6 p-10 -104.07 33.41 3.47 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.527 1.142 . . . . 0.0 109.327 -156.258 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . 0.416 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 77.1 p -135.94 172.81 12.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.558 1.161 . . . . 0.0 110.381 175.227 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 32.2 m-20 -75.56 137.46 40.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.586 1.179 . . . . 0.0 109.172 -172.831 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 76.0 mtm180 49.89 32.44 5.5 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.408 1.068 . . . . 0.0 110.254 171.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . 0.515 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 23.0 p -82.69 -21.7 34.81 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.56 1.162 . . . . 0.0 108.328 -175.455 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . 0.549 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 43.3 p30 . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.496 1.123 . . . . 0.0 109.33 175.119 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 28.4 mmtp . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.698 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 67.7 m -120.54 149.98 41.57 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 108.306 178.706 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . 0.56 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 96.6 m-20 -80.18 153.41 28.63 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 0.0 109.385 -173.453 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 65.0 mmtt -136.3 -84.77 0.36 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.387 1.054 . . . . 0.0 109.335 178.661 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.645 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 51.2 tp -87.08 137.34 32.43 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 0.0 109.326 -179.876 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.493 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.6 m -64.0 153.32 85.2 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.116 . . . . 0.0 109.294 176.789 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . 0.493 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 96.4 Cg_endo -84.48 -43.2 0.45 Allowed 'Cis proline' 0 C--N 1.36 1.152 0 C-N-CA 120.922 -2.532 . . . . 0.0 111.051 1.259 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . 0.401 ' O ' ' C ' ' A' ' 10' ' ' ALA . 50.5 mm -116.74 -15.94 9.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 109.267 -165.652 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.645 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -43.32 133.03 4.28 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.298 0.999 . . . . 0.0 109.3 -173.02 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 52.3 p90 -137.24 161.64 35.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.125 . . . . 0.0 111.021 -172.758 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 95.8 mttt -124.87 156.98 37.03 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.571 1.17 . . . . 0.0 109.284 176.153 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 88.2 m -84.05 129.03 34.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.39 1.056 . . . . 0.0 110.388 -175.696 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.661 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 84.3 m -69.21 149.57 97.5 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.132 . . . . 0.0 108.299 -177.278 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . 0.423 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 73.8 Cg_endo -70.81 155.76 61.87 Favored 'Trans proline' 0 C--N 1.362 1.245 0 O-C-N 124.386 1.729 . . . . 0.0 110.985 177.838 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -58.12 132.23 52.88 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.445 1.09 . . . . 0.0 110.273 176.563 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 95.53 -18.3 57.66 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.622 1.202 . . . . 0.0 110.997 178.418 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.423 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 12.4 mptt -93.51 149.73 21.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 0.742 . . . . 0.0 109.327 173.278 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.7 t-20 -136.12 -49.38 0.68 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.387 1.055 . . . . 0.0 109.182 -169.405 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 44.7 mt -87.37 154.98 20.24 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.413 1.071 . . . . 0.0 109.339 -165.663 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 96.4 m -112.75 127.59 56.18 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.577 1.173 . . . . 0.0 108.345 175.575 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.502 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 30.4 p90 -120.2 159.33 25.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.555 1.16 . . . . 0.0 110.993 -176.518 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 14.1 ptpt -133.23 148.83 52.01 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.495 1.122 . . . . 0.0 109.336 171.935 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 91.1 mtp -110.25 138.55 46.48 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.508 1.13 . . . . 0.0 111.049 -177.63 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 96.5 m-85 -116.42 168.54 10.06 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.529 1.143 . . . . 0.0 110.976 172.381 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.421 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.9 mtt -117.01 141.98 47.54 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.499 1.124 . . . . 0.0 111.014 165.032 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.6 mmm -48.59 -31.52 6.74 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.464 1.102 . . . . 0.0 110.965 -171.659 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.0 t -62.28 -71.41 0.16 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.12 . . . . 0.0 110.061 170.93 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 62.5 t0 -90.94 83.51 5.66 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.127 . . . . 0.0 109.263 -175.042 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.421 HD13 ' O ' ' A' ' 26' ' ' MET . 0.0 OUTLIER -78.57 -20.51 50.4 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.427 1.08 . . . . 0.0 109.363 174.16 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 92.0 m -71.41 -44.94 63.95 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.524 1.14 . . . . 0.0 110.396 -170.676 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 37.0 mm -125.28 125.01 25.22 Favored Pre-proline 0 C--N 1.324 -0.53 0 O-C-N 124.513 1.133 . . . . 0.0 109.261 -174.368 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 64.3 Cg_endo -72.03 158.22 52.88 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.47 1.773 . . . . 0.0 111.029 178.888 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 31.9 m -116.45 -23.36 4.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.453 1.096 . . . . 0.0 109.177 -165.24 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 35.1 mtpt -144.23 144.19 31.4 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.543 1.152 . . . . 0.0 109.263 178.974 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.1 mpp_? -138.94 150.14 45.56 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.463 1.102 . . . . 0.0 110.325 172.385 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -173.68 -171.17 37.93 Favored Glycine 0 CA--C 1.529 0.913 0 O-C-N 124.6 1.188 . . . . 0.0 111.072 -174.299 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . 0.698 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 73.9 m -107.04 152.72 23.63 Favored 'General case' 0 C--N 1.324 -0.504 0 N-CA-C 108.298 -1.001 . . . . 0.0 108.298 -176.191 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.458 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.2 tt -159.94 161.88 1.4 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.59 1.181 . . . . 0.0 109.217 169.176 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 24.5 p-10 -88.92 -47.07 8.42 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.64 1.213 . . . . 0.0 109.368 179.824 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.7 t -114.05 129.56 69.78 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.429 0 O-C-N 124.441 1.088 . . . . 0.0 109.26 -179.015 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 46.6 t -69.99 122.58 86.52 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 108.366 -173.565 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . 0.458 ' HD3' HD13 ' A' ' 39' ' ' ILE . 46.3 Cg_endo -70.23 138.63 36.75 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.506 1.793 . . . . 0.0 110.938 -178.73 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.45 158.07 36.69 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.432 1.083 . . . . 0.0 109.262 179.946 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 95.6 m-20 -74.05 143.18 45.58 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.513 1.133 . . . . 0.0 109.301 -174.214 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 94.7 p -109.07 176.31 5.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.581 1.175 . . . . 0.0 109.92 176.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.1 mt -75.65 -25.75 57.11 Favored 'General case' 0 N--CA 1.452 -0.358 0 O-C-N 124.484 1.115 . . . . 0.0 109.426 -177.214 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.2 mt -96.32 -49.53 5.16 Favored 'General case' 0 C--N 1.327 -0.402 0 O-C-N 124.387 1.054 . . . . 0.0 109.229 -172.137 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.6 m -124.44 145.48 31.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.459 1.099 . . . . 0.0 109.362 -175.006 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.8 tttt -105.4 145.53 30.68 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.587 1.179 . . . . 0.0 109.295 179.868 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.3 m-85 -116.78 125.99 52.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.102 . . . . 0.0 111.017 -178.558 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . 0.411 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 60.4 t -124.1 129.37 74.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.552 1.158 . . . . 0.0 109.267 172.955 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . 0.502 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 9.8 m -119.08 162.07 19.21 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.44 1.088 . . . . 0.0 108.232 -178.523 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.1 p -157.89 149.64 21.8 Favored 'General case' 0 C--N 1.327 -0.396 0 O-C-N 124.507 1.129 . . . . 0.0 108.285 173.488 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 47.7 p-10 -104.75 32.56 4.06 Favored 'General case' 0 C--N 1.323 -0.585 0 O-C-N 124.447 1.092 . . . . 0.0 109.299 -160.128 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . 0.414 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 71.9 p -134.26 170.69 15.32 Favored 'General case' 0 C--N 1.327 -0.407 0 O-C-N 124.41 1.069 . . . . 0.0 110.433 176.449 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 53.9 m-20 -77.18 135.62 38.53 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.598 1.186 . . . . 0.0 109.305 -172.024 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 47.1 mtm180 55.04 30.41 14.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.551 1.157 . . . . 0.0 110.284 171.101 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . 0.414 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 29.7 p -85.04 -23.1 28.74 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.486 1.116 . . . . 0.0 108.142 -173.586 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . 0.56 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 50.5 p30 . . . . . 0 C--N 1.324 -0.521 0 O-C-N 124.455 1.097 . . . . 0.0 109.371 177.394 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 98.2 mtp . . . . . 0 N--CA 1.453 -0.313 0 CA-C-O 120.475 0.178 . . . . 0.0 111.079 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 4.9 mp -68.88 179.62 1.75 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 109.357 -167.218 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 46.4 mmtm -122.53 141.23 51.89 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.496 1.123 . . . . 0.0 109.385 179.327 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.764 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 78.4 m -113.45 147.13 38.41 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.556 1.16 . . . . 0.0 108.337 178.719 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 9.9 t30 -91.92 133.17 35.92 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.538 1.149 . . . . 0.0 109.318 -171.379 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 30.9 mmmt -130.93 -82.7 0.53 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.546 1.154 . . . . 0.0 109.273 -172.573 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.522 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 59.5 tp -84.82 132.72 34.37 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.516 1.135 . . . . 0.0 109.275 -178.68 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.495 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 34.4 m -68.01 152.81 96.14 Favored Pre-proline 0 C--N 1.327 -0.412 0 O-C-N 124.485 1.116 . . . . 0.0 109.326 178.946 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.495 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 92.4 Cg_endo -83.83 -40.79 0.73 Allowed 'Cis proline' 0 C--N 1.359 1.127 0 C-N-CA 121.048 -2.48 . . . . 0.0 111.009 1.869 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.428 ' O ' ' C ' ' A' ' 10' ' ' ALA . 50.1 mm -115.43 -22.75 4.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 109.314 -167.246 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.522 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -41.4 135.25 2.07 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.581 1.176 . . . . 0.0 109.347 -170.759 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 44.5 p90 -137.85 162.76 33.15 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.487 1.117 . . . . 0.0 110.925 -168.108 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 95.5 mttt -115.53 149.53 38.03 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.559 1.162 . . . . 0.0 109.315 174.327 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 93.2 m -87.25 125.27 34.1 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.44 1.088 . . . . 0.0 110.461 -174.92 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.53 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 84.1 m -69.46 147.11 96.79 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.446 1.091 . . . . 0.0 108.347 -179.233 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.4 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 72.9 Cg_endo -72.46 154.7 55.59 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.387 1.73 . . . . 0.0 110.979 178.665 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.36 133.18 54.92 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.437 1.086 . . . . 0.0 110.228 175.731 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 98.52 -23.67 35.27 Favored Glycine 0 CA--C 1.531 1.086 0 O-C-N 124.456 1.098 . . . . 0.0 110.997 -179.493 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.708 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -92.94 151.94 19.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.618 0.834 . . . . 0.0 109.308 174.881 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.6 t-20 -135.69 -48.56 0.69 Allowed 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.506 1.129 . . . . 0.0 109.222 -172.071 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 50.5 mt -87.73 156.03 19.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 109.321 -166.205 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 99.0 m -113.35 135.65 53.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.601 1.188 . . . . 0.0 108.309 173.221 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.475 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 36.0 p90 -123.3 158.62 30.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.128 . . . . 0.0 110.938 -178.512 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.447 ' HB3' ' HB2' ' A' ' 60' ' ' ASN . 17.7 ptpt -129.89 148.31 51.74 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.596 1.185 . . . . 0.0 109.251 168.912 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 89.9 mtp -111.22 137.8 48.47 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.461 1.1 . . . . 0.0 110.97 -176.097 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 93.2 m-85 -114.31 165.79 12.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.127 . . . . 0.0 110.97 174.739 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 94.7 mtp -122.3 145.17 48.49 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.497 1.123 . . . . 0.0 111.026 173.074 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 95.0 mmm -52.53 -23.51 6.43 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.454 1.096 . . . . 0.0 110.998 176.201 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.1 t -71.42 -69.96 0.35 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.454 1.096 . . . . 0.0 110.07 169.449 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 66.1 t0 -102.22 91.27 4.22 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 109.242 -173.937 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.424 HD13 ' HA ' ' A' ' 30' ' ' LEU . 2.2 mm? -80.26 -29.54 38.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.111 . . . . 0.0 109.343 175.332 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 97.8 m -66.89 -42.81 84.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 110.365 -169.647 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.6 mm -125.12 126.06 25.23 Favored Pre-proline 0 C--N 1.324 -0.534 0 O-C-N 124.424 1.078 . . . . 0.0 109.292 -175.161 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 57.8 Cg_endo -69.48 155.28 67.27 Favored 'Trans proline' 0 C--N 1.362 1.253 0 O-C-N 124.469 1.773 . . . . 0.0 110.924 179.107 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 31.2 m -114.02 -22.83 4.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.531 1.144 . . . . 0.0 109.253 -163.633 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 31.4 mtpt -144.8 144.81 31.35 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.497 1.123 . . . . 0.0 109.316 179.719 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.3 mpp_? -139.39 150.67 45.56 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.525 1.141 . . . . 0.0 110.254 172.786 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -175.56 -168.84 36.53 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.432 1.083 . . . . 0.0 111.067 -175.081 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . 0.764 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 75.1 m -110.85 153.49 25.35 Favored 'General case' 0 C--N 1.325 -0.458 0 N-CA-C 108.302 -0.999 . . . . 0.0 108.302 -175.333 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.477 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.4 tt -160.38 162.35 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.521 1.138 . . . . 0.0 109.262 169.089 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 26.0 p-10 -88.34 -47.96 8.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.371 1.044 . . . . 0.0 109.279 179.24 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.9 t -113.8 128.47 70.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.418 0 O-C-N 124.487 1.117 . . . . 0.0 109.319 -179.047 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.5 t -69.67 123.32 88.31 Favored Pre-proline 0 C--N 1.326 -0.446 0 O-C-N 124.518 1.136 . . . . 0.0 108.418 -173.116 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . 0.477 ' HD3' HD13 ' A' ' 39' ' ' ILE . 52.0 Cg_endo -70.54 138.69 35.88 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.51 1.795 . . . . 0.0 111.081 -178.933 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.59 156.55 38.74 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.425 1.078 . . . . 0.0 109.245 -179.215 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 91.7 m-20 -73.71 142.07 46.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.494 1.121 . . . . 0.0 109.317 -174.005 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 95.5 p -109.01 175.25 5.53 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.436 1.085 . . . . 0.0 109.951 177.418 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.1 mt -74.98 -27.22 60.07 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 0.0 109.38 -178.898 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.4 mt -90.94 -51.31 5.41 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.512 1.132 . . . . 0.0 109.382 -173.423 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.1 m -124.92 146.47 30.49 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.438 1.086 . . . . 0.0 109.244 -175.65 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.7 tttt -105.72 145.32 31.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.532 1.145 . . . . 0.0 109.276 178.337 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.6 m-85 -116.52 127.33 54.44 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.485 1.116 . . . . 0.0 111.049 -178.674 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . 0.445 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 60.1 t -125.18 127.24 72.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.604 1.19 . . . . 0.0 109.313 171.87 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . 0.475 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 10.6 m -118.48 165.33 14.04 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.112 . . . . 0.0 108.37 -176.929 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 24.8 p -150.14 152.87 35.38 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.492 1.12 . . . . 0.0 108.28 175.812 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 48.9 p-10 -99.24 36.84 1.65 Allowed 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.451 1.094 . . . . 0.0 109.359 178.912 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 58.4 p -133.85 168.94 17.84 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.554 1.159 . . . . 0.0 110.41 -178.174 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 55.7 m-20 -88.01 139.44 30.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.132 . . . . 0.0 109.268 -177.514 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 16.0 mtt180 49.09 51.63 15.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.387 1.054 . . . . 0.0 110.208 169.489 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 13.0 p -87.95 -34.29 18.15 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.484 1.115 . . . . 0.0 108.335 178.133 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . 0.646 ' OXT' ' OD1' ' A' ' 60' ' ' ASN . 35.4 p30 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.536 1.148 . . . . 0.0 109.331 -166.358 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 97.6 mmm . . . . . 0 N--CA 1.453 -0.286 0 CA-C-O 120.401 0.143 . . . . 0.0 111.057 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 4.0 mp -74.99 -177.63 3.43 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.586 1.178 . . . . 0.0 109.266 177.328 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 46.6 mmtm -120.89 139.19 53.55 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.54 1.15 . . . . 0.0 109.289 172.641 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.654 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 72.8 m -124.96 156.65 37.7 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.646 1.216 . . . . 0.0 108.268 175.881 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . 0.594 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 97.1 m-20 -81.26 156.23 25.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.597 1.185 . . . . 0.0 109.222 -177.245 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 39.3 ttpt -139.76 -84.68 0.24 Allowed 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.601 1.188 . . . . 0.0 109.344 177.327 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.667 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 49.8 tp -90.0 137.48 32.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.429 1.081 . . . . 0.0 109.223 -178.557 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.503 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 34.9 m -64.8 153.16 88.73 Favored Pre-proline 0 C--N 1.327 -0.41 0 O-C-N 124.377 1.048 . . . . 0.0 109.247 176.113 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.503 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 97.4 Cg_endo -84.36 -42.73 0.5 Allowed 'Cis proline' 0 C--N 1.361 1.214 0 C-N-CA 121.044 -2.482 . . . . 0.0 111.102 1.638 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 51.1 mm -116.63 -16.67 8.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.409 1.068 . . . . 0.0 109.315 -164.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.667 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -43.3 132.36 4.44 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.613 1.196 . . . . 0.0 109.339 -173.468 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 54.9 p90 -135.26 165.27 25.81 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.391 1.057 . . . . 0.0 111.025 -173.001 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 11.0 ptmt -126.62 149.63 49.37 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.561 1.163 . . . . 0.0 109.268 -177.897 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 86.4 m -86.62 121.68 29.49 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.104 . . . . 0.0 110.403 179.58 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.654 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 89.2 m -69.72 139.4 88.61 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.406 1.066 . . . . 0.0 108.256 -174.812 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 97.8 Cg_endo -74.59 155.29 44.96 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.512 1.796 . . . . 0.0 110.921 176.557 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -56.28 136.57 53.17 Favored 'General case' 0 C--N 1.327 -0.4 0 O-C-N 124.572 1.17 . . . . 0.0 110.319 173.743 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 101.63 -27.93 18.28 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.423 1.077 . . . . 0.0 111.006 -175.279 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 81.9 mttt -100.05 156.3 17.25 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 0.78 . . . . 0.0 109.248 172.271 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . 0.404 ' H ' ' H ' ' A' ' 20' ' ' LEU . 39.3 t30 -153.66 -30.56 0.12 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.527 1.142 . . . . 0.0 109.306 -170.028 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.404 ' H ' ' H ' ' A' ' 19' ' ' ASN . 39.3 mt -93.23 157.94 16.01 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 109.284 -175.15 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.439 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 76.8 m -112.67 138.77 48.99 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.546 1.154 . . . . 0.0 108.255 171.335 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.406 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 20.1 p90 -123.31 157.12 33.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.1 . . . . 0.0 111.019 -176.456 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.9 ptpt -135.63 142.24 45.17 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.569 1.168 . . . . 0.0 109.293 163.063 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 75.4 mtm -110.78 139.6 45.94 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.513 1.133 . . . . 0.0 110.962 -178.845 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.431 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 88.6 m-85 -113.9 167.98 10.19 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.666 1.229 . . . . 0.0 110.967 174.639 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.411 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.0 mtt -117.2 142.3 47.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.14 . . . . 0.0 110.976 164.529 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.4 mmm -48.49 -28.22 3.2 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.458 1.099 . . . . 0.0 111.013 -172.516 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.0 t -60.57 -76.16 0.05 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.467 1.105 . . . . 0.0 110.051 170.574 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 63.4 t0 -91.66 85.33 5.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.457 1.098 . . . . 0.0 109.279 -175.149 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.506 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.3 -20.01 52.4 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.436 1.085 . . . . 0.0 109.338 174.894 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 96.6 m -71.6 -44.96 63.51 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.384 1.052 . . . . 0.0 110.362 -172.383 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 39.2 mm -125.12 126.53 25.19 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.509 1.131 . . . . 0.0 109.249 -175.084 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 60.3 Cg_endo -70.09 158.73 55.59 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.502 1.791 . . . . 0.0 111.074 179.02 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 26.7 m -112.3 -27.5 2.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.537 0 O-C-N 124.555 1.159 . . . . 0.0 109.362 -166.783 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 41.7 mtpt -143.78 139.92 29.64 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.555 1.159 . . . . 0.0 109.332 179.865 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -139.74 154.01 47.33 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.353 1.033 . . . . 0.0 110.26 176.358 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 174.88 -160.4 29.43 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.543 1.152 . . . . 0.0 110.923 -177.71 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . 0.646 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 56.3 m -100.99 154.97 18.25 Favored 'General case' 0 C--N 1.326 -0.429 0 N-CA-C 108.307 -0.998 . . . . 0.0 108.307 -176.231 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 13.3 tt -157.14 156.61 4.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.577 1.173 . . . . 0.0 109.277 175.23 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 19.8 p-10 -90.99 -54.67 3.86 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.437 1.086 . . . . 0.0 109.276 177.831 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 63.4 t -117.03 119.12 61.03 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.561 0 O-C-N 124.527 1.142 . . . . 0.0 109.364 -175.321 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 41.0 t -70.93 118.07 62.01 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.373 1.045 . . . . 0.0 108.315 -178.066 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 73.4 Cg_endo -75.84 146.03 29.31 Favored 'Trans proline' 0 C--N 1.359 1.088 0 O-C-N 124.488 1.783 . . . . 0.0 110.98 178.583 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -67.38 162.73 22.32 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.45 1.094 . . . . 0.0 109.352 179.041 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 95.9 m-20 -71.96 144.5 48.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.471 1.107 . . . . 0.0 109.214 -172.243 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 85.7 p -109.25 176.56 5.04 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.598 1.186 . . . . 0.0 109.966 179.1 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.06 -26.97 57.05 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.547 1.155 . . . . 0.0 109.282 -176.375 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.1 mt -96.06 -48.53 5.64 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 109.201 -171.92 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 27.6 m -124.75 147.76 29.27 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.544 0 O-C-N 124.523 1.14 . . . . 0.0 109.271 -175.335 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . 0.431 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.8 tttt -104.57 144.97 30.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.403 1.065 . . . . 0.0 109.306 177.976 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.2 m-85 -115.82 127.54 55.14 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.472 1.107 . . . . 0.0 111.017 -177.158 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . 0.406 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 61.5 t -124.3 133.35 69.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 109.32 169.629 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 11.8 m -125.27 163.23 22.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.396 1.06 . . . . 0.0 108.332 174.775 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.9 p -162.85 149.81 13.0 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.425 1.078 . . . . 0.0 108.315 174.722 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.0 p-10 -105.03 33.32 3.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.397 1.061 . . . . 0.0 109.229 -159.183 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . 0.421 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 66.3 p -135.02 171.2 14.76 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.656 1.222 . . . . 0.0 110.26 176.364 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 53.6 m-20 -77.01 134.13 38.92 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.46 1.1 . . . . 0.0 109.298 -169.841 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 76.1 mtm180 50.54 33.02 7.32 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.545 1.153 . . . . 0.0 110.398 174.04 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.439 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 28.5 p -80.44 -20.67 43.31 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.539 1.149 . . . . 0.0 108.22 -176.679 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . 0.594 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 43.8 p30 . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.486 1.116 . . . . 0.0 109.243 172.599 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 96.3 mtp . . . . . 0 N--CA 1.453 -0.305 0 CA-C-O 120.48 0.181 . . . . 0.0 111.047 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 4.7 mp -69.41 -179.7 1.75 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.544 1.153 . . . . 0.0 109.279 -169.219 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 45.7 mmtm -119.76 138.55 53.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 109.224 177.832 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.666 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 56.9 m -121.04 149.41 42.73 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.55 1.156 . . . . 0.0 108.249 174.835 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . 0.551 ' HB2' ' OXT' ' A' ' 60' ' ' ASN . 88.2 m-20 -80.13 149.26 30.63 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.486 1.116 . . . . 0.0 109.126 -176.25 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 20.9 mmmt -138.6 -83.68 0.29 Allowed 'General case' 0 C--N 1.328 -0.348 0 O-C-N 124.395 1.06 . . . . 0.0 109.23 -177.932 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.663 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 54.8 tp -84.27 135.53 34.3 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.447 1.092 . . . . 0.0 109.307 -178.865 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.521 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 34.8 m -66.11 153.84 91.13 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.586 1.179 . . . . 0.0 109.342 177.871 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.521 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 97.3 Cg_endo -84.16 -42.52 0.53 Allowed 'Cis proline' 0 C--N 1.36 1.134 0 C-N-CA 120.957 -2.518 . . . . 0.0 111.086 1.156 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 50.9 mm -116.44 -15.85 9.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.659 1.224 . . . . 0.0 109.274 -167.212 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.663 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -43.96 134.49 4.56 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.539 1.149 . . . . 0.0 109.325 -173.26 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 52.4 p90 -134.23 161.1 35.85 Favored 'General case' 0 C--N 1.323 -0.577 0 O-C-N 124.632 1.208 . . . . 0.0 111.112 -174.548 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 93.0 mttt -122.04 155.07 36.4 Favored 'General case' 0 C--N 1.323 -0.564 0 O-C-N 124.538 1.149 . . . . 0.0 109.292 177.019 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 87.2 m -84.88 128.46 34.63 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.504 1.127 . . . . 0.0 110.426 -176.06 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.666 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 88.1 m -68.79 144.82 96.36 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 108.303 -179.789 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.404 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 72.5 Cg_endo -75.51 153.82 39.68 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.514 1.797 . . . . 0.0 110.923 -179.347 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -57.22 134.91 56.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 110.24 179.947 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.68 -17.94 58.08 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.399 1.062 . . . . 0.0 111.011 -178.928 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.404 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 71.8 mmtt -103.85 149.66 24.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.44 0.729 . . . . 0.0 109.424 174.315 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.7 t-20 -135.1 -49.49 0.74 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.103 . . . . 0.0 109.266 -167.323 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 35.3 mt -87.0 157.47 19.44 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.531 1.144 . . . . 0.0 109.276 -168.876 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 58.6 m -111.76 135.7 52.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.559 1.162 . . . . 0.0 108.36 171.113 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.485 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 38.7 p90 -124.11 157.92 33.47 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.506 1.129 . . . . 0.0 110.96 179.394 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.427 ' HE3' ' HA ' ' A' ' 60' ' ' ASN . 16.2 ptpt -130.52 148.13 52.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.59 1.181 . . . . 0.0 109.289 174.119 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 77.0 mtm -114.22 134.19 55.09 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.546 1.153 . . . . 0.0 110.95 -175.026 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 75.0 m-85 -111.92 169.0 9.14 Favored 'General case' 0 C--N 1.323 -0.572 0 O-C-N 124.478 1.111 . . . . 0.0 111.121 174.003 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 67.1 mtt -115.09 143.3 45.42 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 110.988 163.772 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 91.8 mmm -47.73 -30.21 3.7 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.533 1.146 . . . . 0.0 111.019 -173.041 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.3 t -61.08 -76.51 0.05 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.43 1.081 . . . . 0.0 110.059 170.884 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 61.6 t0 -88.45 83.92 6.82 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.476 1.11 . . . . 0.0 109.255 -174.785 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.489 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -77.61 -20.59 53.67 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.454 1.096 . . . . 0.0 109.358 174.498 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 94.4 m -71.64 -44.81 63.69 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.435 1.085 . . . . 0.0 110.379 -172.003 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 37.2 mm -125.81 125.44 24.88 Favored Pre-proline 0 C--N 1.324 -0.517 0 O-C-N 124.442 1.089 . . . . 0.0 109.303 -174.629 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . 0.41 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 73.7 Cg_endo -71.71 159.54 50.59 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.498 1.788 . . . . 0.0 110.922 178.517 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 20.7 m -111.21 -33.4 2.28 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.55 0 O-C-N 124.485 1.115 . . . . 0.0 109.335 -166.398 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 34.6 mtpt -149.99 148.62 29.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.52 1.137 . . . . 0.0 109.242 179.906 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . 0.5 ' HD3' ' N ' ' A' ' 36' ' ' ARG . 0.5 OUTLIER -133.65 170.19 15.9 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.567 1.167 . . . . 0.0 110.264 176.311 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -176.75 -171.39 40.34 Favored Glycine 0 CA--C 1.528 0.873 0 O-C-N 124.504 1.128 . . . . 0.0 111.069 -178.592 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . 0.659 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 89.8 m -108.37 150.45 27.34 Favored 'General case' 0 C--N 1.327 -0.396 0 N-CA-C 108.26 -1.015 . . . . 0.0 108.26 -177.731 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.441 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.5 tt -160.02 163.5 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.513 1.133 . . . . 0.0 109.35 170.122 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.1 p-10 -88.28 -47.19 8.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 0.0 109.288 177.871 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.8 t -114.44 127.6 71.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.556 1.16 . . . . 0.0 109.263 -179.619 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 54.0 t -69.43 124.91 91.48 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.433 1.083 . . . . 0.0 108.335 -174.771 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . 0.441 ' HD3' HD13 ' A' ' 39' ' ' ILE . 50.0 Cg_endo -69.39 140.72 44.8 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.505 1.792 . . . . 0.0 110.951 -179.625 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.11 159.51 33.76 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 -179.511 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.3 m-20 -72.46 143.04 48.59 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.473 1.108 . . . . 0.0 109.246 -173.743 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 95.8 p -108.44 176.03 5.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.122 . . . . 0.0 109.94 177.301 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.3 mt -76.36 -24.76 54.2 Favored 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.466 1.104 . . . . 0.0 109.333 -176.863 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.5 mt -97.51 -48.99 5.06 Favored 'General case' 0 C--N 1.323 -0.575 0 O-C-N 124.53 1.144 . . . . 0.0 109.277 -172.651 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.3 m -124.99 146.65 30.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 109.373 -174.733 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.9 tttt -104.42 145.23 30.56 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.118 . . . . 0.0 109.304 179.634 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.2 m-85 -117.08 126.0 52.16 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.392 1.058 . . . . 0.0 111.0 -177.804 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . 0.407 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 60.6 t -125.53 130.71 72.68 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.37 1.044 . . . . 0.0 109.327 173.074 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . 0.485 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 7.9 m -118.38 161.79 19.38 Favored 'General case' 0 C--N 1.323 -0.564 0 O-C-N 124.472 1.107 . . . . 0.0 108.302 -179.286 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.9 p -158.01 148.71 20.75 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.615 1.197 . . . . 0.0 108.37 174.72 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 48.8 p-10 -105.45 32.27 4.39 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.486 1.116 . . . . 0.0 109.194 -161.006 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . 0.401 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 66.5 p -134.35 169.95 16.46 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.441 1.088 . . . . 0.0 110.389 176.753 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 55.4 m-20 -77.26 135.44 38.44 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.396 1.06 . . . . 0.0 109.291 -171.205 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 46.7 mtm180 55.05 30.01 13.45 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.396 1.06 . . . . 0.0 110.375 171.409 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.401 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 31.3 p -83.96 -26.23 29.43 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.633 1.208 . . . . 0.0 108.254 -175.685 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . 0.743 ' OXT' ' OD1' ' A' ' 60' ' ' ASN . 50.6 p-10 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.439 1.087 . . . . 0.0 109.237 173.219 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 98.9 mtp . . . . . 0 N--CA 1.453 -0.292 0 CA-C-O 120.557 0.218 . . . . 0.0 111.001 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 4.0 mp -68.44 -178.73 1.16 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.395 1.059 . . . . 0.0 109.33 -166.519 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 45.0 mmtm -119.66 138.5 53.23 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.581 1.176 . . . . 0.0 109.361 177.745 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.739 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 75.5 m -121.02 150.47 41.1 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.502 1.126 . . . . 0.0 108.213 179.898 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 93.9 m-20 -79.42 155.9 28.14 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.42 1.075 . . . . 0.0 109.216 -175.275 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 63.5 mmtt -136.13 -84.89 0.36 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.475 1.11 . . . . 0.0 109.325 176.538 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.615 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 54.2 tp -89.61 133.9 34.4 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.548 1.155 . . . . 0.0 109.22 179.216 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.553 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.8 m -61.35 153.44 68.6 Favored Pre-proline 0 C--N 1.326 -0.414 0 O-C-N 124.465 1.103 . . . . 0.0 109.223 176.51 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.553 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 85.9 Cg_endo -84.67 -42.28 0.52 Allowed 'Cis proline' 0 C--N 1.361 1.222 0 C-N-CA 121.03 -2.487 . . . . 0.0 110.939 2.849 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.432 ' O ' ' C ' ' A' ' 10' ' ' ALA . 51.2 mm -115.66 -22.7 4.48 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.575 0 O-C-N 124.588 1.18 . . . . 0.0 109.315 -165.25 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.615 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -40.96 132.9 2.27 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.562 1.164 . . . . 0.0 109.379 -170.939 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 53.0 p90 -139.34 162.88 33.93 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.458 1.099 . . . . 0.0 110.957 -171.238 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 96.1 mttt -125.78 156.98 38.62 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.535 1.147 . . . . 0.0 109.327 175.707 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 90.6 m -84.54 125.92 32.84 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.57 1.168 . . . . 0.0 110.489 -175.421 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.739 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 84.8 m -69.57 144.78 94.51 Favored Pre-proline 0 C--N 1.326 -0.426 0 O-C-N 124.511 1.132 . . . . 0.0 108.333 -179.758 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 96.9 Cg_endo -73.65 154.78 49.64 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.506 1.793 . . . . 0.0 110.969 176.105 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -57.16 136.44 56.42 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.572 1.17 . . . . 0.0 110.299 175.093 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 99.4 -19.67 52.87 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.384 1.053 . . . . 0.0 111.007 -179.056 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 83.3 mttt -101.62 150.63 22.9 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 0.763 . . . . 0.0 109.33 172.275 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.6 t-20 -136.32 -49.72 0.67 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.431 1.082 . . . . 0.0 109.366 -171.603 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 42.9 mt -88.06 156.35 19.33 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.496 1.123 . . . . 0.0 109.326 -166.244 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 84.7 m -114.7 130.58 56.84 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.123 . . . . 0.0 108.305 176.914 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.492 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 30.5 p90 -121.79 158.74 28.17 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.564 1.165 . . . . 0.0 111.003 -176.744 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.409 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 15.9 ptpt -132.57 149.2 52.35 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.515 1.134 . . . . 0.0 109.436 170.452 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 91.6 mtp -110.89 138.38 47.36 Favored 'General case' 0 C--N 1.323 -0.572 0 O-C-N 124.487 1.117 . . . . 0.0 111.0 -177.148 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.407 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 96.2 m-85 -116.39 168.7 9.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.56 1.163 . . . . 0.0 110.94 172.659 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.405 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.2 mtt -116.64 141.5 48.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 110.986 165.205 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.0 mmm -47.62 -31.35 4.44 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.478 1.111 . . . . 0.0 110.968 -171.445 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.2 t -65.19 -67.26 0.45 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.133 . . . . 0.0 109.931 172.631 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 60.6 t0 -92.84 81.5 4.67 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.486 1.116 . . . . 0.0 109.324 -175.336 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.447 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.12 -20.07 52.85 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.558 1.161 . . . . 0.0 109.275 173.841 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 93.3 m -71.34 -44.56 64.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.424 1.077 . . . . 0.0 110.452 -171.364 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 36.7 mm -125.62 124.93 25.0 Favored Pre-proline 0 C--N 1.327 -0.409 0 O-C-N 124.426 1.079 . . . . 0.0 109.267 -174.471 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . 0.409 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 70.4 Cg_endo -71.72 158.14 53.93 Favored 'Trans proline' 0 C--N 1.359 1.113 0 O-C-N 124.448 1.762 . . . . 0.0 111.089 178.322 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 32.8 m -116.51 -23.65 3.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.483 1.114 . . . . 0.0 109.269 -165.497 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 36.6 mtpt -144.78 144.94 31.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 178.756 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.4 mpp_? -139.31 151.75 46.67 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.577 1.173 . . . . 0.0 110.295 172.332 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -176.58 -170.03 38.67 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.435 1.084 . . . . 0.0 111.014 -176.034 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . 0.639 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 83.4 m -104.96 153.72 21.04 Favored 'General case' 0 C--N 1.325 -0.499 0 N-CA-C 108.268 -1.012 . . . . 0.0 108.268 -175.326 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.471 HD13 ' HD3' ' A' ' 43' ' ' PRO . 12.6 tt -159.46 162.44 1.32 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.541 0 O-C-N 124.515 1.134 . . . . 0.0 109.252 167.902 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.2 p-10 -89.1 -47.27 8.21 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.495 1.122 . . . . 0.0 109.316 179.358 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.7 t -114.32 129.79 69.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.649 1.218 . . . . 0.0 109.28 -179.04 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 44.6 t -69.78 122.91 87.43 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.478 1.111 . . . . 0.0 108.337 -173.706 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . 0.471 ' HD3' HD13 ' A' ' 39' ' ' ILE . 50.9 Cg_endo -70.6 137.86 33.93 Favored 'Trans proline' 0 C--N 1.358 1.054 0 O-C-N 124.503 1.791 . . . . 0.0 110.891 -178.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.21 157.98 36.66 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.464 1.103 . . . . 0.0 109.258 179.718 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 95.2 m-20 -73.38 142.57 47.0 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.427 1.079 . . . . 0.0 109.247 -174.208 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 95.9 p -108.58 175.23 5.54 Favored 'General case' 0 C--N 1.323 -0.556 0 O-C-N 124.594 1.184 . . . . 0.0 110.058 177.153 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.0 mt -75.09 -25.41 58.52 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 0.0 109.292 -176.409 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.0 mt -96.65 -49.42 5.11 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.53 1.144 . . . . 0.0 109.314 -172.403 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.4 m -124.47 145.64 31.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.423 1.077 . . . . 0.0 109.317 -175.03 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . 0.407 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 87.0 tttt -103.57 145.82 29.46 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.59 1.181 . . . . 0.0 109.311 179.425 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.1 m-85 -117.29 125.16 50.63 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.625 1.203 . . . . 0.0 111.033 -178.908 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . 0.435 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 61.6 t -123.12 130.59 74.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.487 1.117 . . . . 0.0 109.337 172.836 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . 0.492 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 8.3 m -120.48 163.52 17.81 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.609 1.193 . . . . 0.0 108.275 -179.326 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.0 p -159.59 149.96 19.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 108.312 174.514 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 47.9 p-10 -105.0 33.34 3.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.6 1.188 . . . . 0.0 109.29 -161.097 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 72.7 p -134.58 171.42 14.35 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.525 1.141 . . . . 0.0 110.371 176.079 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 59.0 m-20 -78.36 136.25 37.64 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.503 1.127 . . . . 0.0 109.284 -171.604 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 74.8 mtm180 54.34 31.34 14.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.572 1.17 . . . . 0.0 110.311 171.877 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 29.2 p -86.48 -26.95 24.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.579 1.174 . . . . 0.0 108.291 -172.798 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . 0.592 ' OXT' ' OD1' ' A' ' 60' ' ' ASN . 51.5 p-10 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.606 1.191 . . . . 0.0 109.221 -176.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 36.7 mmt . . . . . 0 N--CA 1.453 -0.32 0 CA-C-O 120.515 0.198 . . . . 0.0 110.996 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 2.9 mm? -65.9 177.51 1.3 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.517 1.136 . . . . 0.0 109.303 -174.215 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 44.9 mmtm -123.77 138.35 54.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 0.0 109.37 178.302 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.72 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 76.4 m -121.44 152.27 39.29 Favored 'General case' 0 C--N 1.327 -0.397 0 O-C-N 124.408 1.068 . . . . 0.0 108.331 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 89.6 m-20 -78.9 149.58 32.37 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.45 1.094 . . . . 0.0 109.301 -174.433 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 66.6 mmtt -138.29 -84.91 0.28 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.431 1.082 . . . . 0.0 109.293 177.528 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.653 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 53.5 tp -85.39 137.52 32.88 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.479 1.112 . . . . 0.0 109.371 -179.549 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.513 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 34.6 m -67.81 153.55 94.98 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.511 1.132 . . . . 0.0 109.371 177.836 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.513 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 97.1 Cg_endo -84.31 -42.53 0.52 Allowed 'Cis proline' 0 C--N 1.36 1.133 0 C-N-CA 120.989 -2.504 . . . . 0.0 110.955 1.514 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.4 ' O ' ' C ' ' A' ' 10' ' ' ALA . 51.0 mm -115.83 -16.12 9.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.432 1.083 . . . . 0.0 109.321 -166.616 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.653 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -43.05 133.9 3.64 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.41 1.069 . . . . 0.0 109.305 -172.906 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 52.4 p90 -135.25 161.52 35.14 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.484 1.115 . . . . 0.0 110.974 -172.428 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 94.2 mttt -123.89 155.32 38.3 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.383 1.052 . . . . 0.0 109.229 175.354 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 87.1 m -83.43 129.25 34.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 110.377 -175.549 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.659 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 96.3 m -68.65 147.69 98.01 Favored Pre-proline 0 C--N 1.326 -0.431 0 O-C-N 124.398 1.061 . . . . 0.0 108.354 -178.207 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.412 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 97.1 Cg_endo -76.28 154.1 36.35 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.479 1.778 . . . . 0.0 111.003 179.384 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -56.5 134.97 54.49 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.578 1.174 . . . . 0.0 110.299 179.703 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.97 -19.14 55.75 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.562 1.164 . . . . 0.0 111.066 179.747 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.412 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 70.9 mmtt -104.01 149.16 25.41 Favored 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.541 0.789 . . . . 0.0 109.33 176.504 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.5 t-20 -135.06 -50.1 0.75 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.391 1.057 . . . . 0.0 109.275 -168.06 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 48.1 mt -86.62 156.01 20.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.43 1.081 . . . . 0.0 109.267 -166.307 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 98.6 m -113.59 128.27 56.37 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.37 1.044 . . . . 0.0 108.323 177.084 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.489 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 36.8 p90 -121.62 159.67 26.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.449 1.093 . . . . 0.0 110.919 -176.613 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.411 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 14.9 ptpt -130.02 149.99 51.49 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.452 1.095 . . . . 0.0 109.368 171.321 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 76.7 mtm -115.55 134.35 55.15 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.551 1.157 . . . . 0.0 111.02 -177.049 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.402 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 92.8 m-85 -111.02 168.91 9.13 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.564 1.165 . . . . 0.0 111.066 174.63 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.407 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.0 mtt -117.13 142.18 47.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.481 1.113 . . . . 0.0 111.071 164.9 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 91.5 mmm -47.77 -29.55 3.23 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.475 1.11 . . . . 0.0 111.004 -172.824 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.3 t -64.66 -66.56 0.53 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 110.054 173.384 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 63.1 t0 -96.61 83.68 3.53 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.43 1.081 . . . . 0.0 109.333 -175.678 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.503 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.51 -20.02 51.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 109.317 175.382 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.1 m -72.2 -45.03 62.02 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.417 1.073 . . . . 0.0 110.375 -172.5 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 39.8 mm -125.24 126.1 25.17 Favored Pre-proline 0 C--N 1.326 -0.429 0 O-C-N 124.423 1.077 . . . . 0.0 109.354 -174.719 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . 0.411 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 74.2 Cg_endo -71.34 158.88 53.29 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.516 1.798 . . . . 0.0 110.973 177.941 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 22.5 m -111.07 -33.38 2.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.479 1.112 . . . . 0.0 109.254 -166.406 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 25.4 mtpt -149.22 147.79 28.82 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.493 1.121 . . . . 0.0 109.34 -179.914 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . 0.461 ' HD3' ' N ' ' A' ' 36' ' ' ARG . 1.3 mpp_? -135.01 170.54 15.74 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.434 1.084 . . . . 0.0 110.245 175.188 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 177.85 -165.89 35.77 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.549 1.156 . . . . 0.0 111.038 -179.66 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . 0.72 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 73.3 m -108.8 150.93 26.93 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 108.31 -0.996 . . . . 0.0 108.31 -175.37 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.47 HD13 ' HD3' ' A' ' 43' ' ' PRO . 14.1 tt -159.93 161.82 1.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.115 . . . . 0.0 109.211 169.847 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.9 p-10 -89.21 -47.23 8.21 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.483 1.114 . . . . 0.0 109.327 179.699 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 66.1 t -113.64 128.04 70.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 109.226 -178.281 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 49.0 t -69.78 122.78 87.0 Favored Pre-proline 0 C--N 1.324 -0.52 0 O-C-N 124.401 1.063 . . . . 0.0 108.276 -172.615 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . 0.47 ' HD3' HD13 ' A' ' 39' ' ' ILE . 55.2 Cg_endo -70.83 138.21 33.95 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.387 1.73 . . . . 0.0 111.013 -178.855 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.9 158.13 36.13 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.459 1.1 . . . . 0.0 109.262 -179.337 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 93.8 m-20 -73.31 142.14 47.14 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 0.0 109.342 -174.225 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 90.4 p -109.61 176.91 4.9 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.117 . . . . 0.0 110.001 179.729 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.3 mt -76.11 -25.92 55.89 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.519 1.137 . . . . 0.0 109.261 -176.266 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.3 mt -96.97 -48.89 5.24 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.412 1.07 . . . . 0.0 109.276 -172.624 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 28.4 m -125.01 148.02 29.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.476 1.11 . . . . 0.0 109.332 -174.559 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . 0.402 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.6 tttt -107.79 145.48 33.5 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.533 1.145 . . . . 0.0 109.336 179.742 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.2 m-85 -117.13 126.51 52.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.454 1.096 . . . . 0.0 110.953 -177.235 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 60.3 t -125.56 128.32 72.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.669 1.23 . . . . 0.0 109.356 172.128 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . 0.489 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 11.7 m -117.81 161.63 19.41 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.484 1.115 . . . . 0.0 108.378 -177.939 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.8 p -160.02 149.8 18.13 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.463 1.102 . . . . 0.0 108.265 176.025 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.6 p-10 -105.87 31.92 4.72 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.564 1.165 . . . . 0.0 109.376 -158.571 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . 0.403 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 71.6 p -135.11 172.56 12.84 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.422 1.076 . . . . 0.0 110.367 177.746 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 49.8 m-20 -76.93 136.83 38.81 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.465 1.103 . . . . 0.0 109.293 -172.437 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 74.5 mtm180 52.87 30.86 9.76 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.52 1.137 . . . . 0.0 110.318 171.48 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.403 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 25.9 p -84.63 -26.7 27.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.574 1.171 . . . . 0.0 108.354 -173.186 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . 0.686 ' OXT' ' OD1' ' A' ' 60' ' ' ASN . 51.4 p30 . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.603 1.19 . . . . 0.0 109.324 -179.852 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 71.1 mtm . . . . . 0 N--CA 1.453 -0.275 0 CA-C-O 120.455 0.169 . . . . 0.0 110.91 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . 0.49 HD12 ' HA ' ' A' ' 19' ' ' ASN . 92.2 mt -70.12 176.93 3.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.54 1.15 . . . . 0.0 109.375 -176.661 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 43.0 mttp -141.38 140.44 33.69 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.478 1.111 . . . . 0.0 109.293 -174.154 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.646 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 71.5 m -127.82 160.88 30.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.517 1.136 . . . . 0.0 108.272 175.786 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . 0.524 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 97.4 m-20 -81.76 160.77 23.51 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.377 1.048 . . . . 0.0 109.335 -169.762 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 70.3 mmtt -136.34 -84.62 0.36 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.518 1.136 . . . . 0.0 109.338 176.428 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.607 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 51.9 tp -89.59 135.45 33.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.6 1.188 . . . . 0.0 109.189 179.487 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.542 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 33.3 m -61.14 153.43 67.1 Favored Pre-proline 0 C--N 1.326 -0.436 0 O-C-N 124.437 1.085 . . . . 0.0 109.317 176.196 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.542 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 91.2 Cg_endo -84.4 -44.2 0.39 Allowed 'Cis proline' 0 C--N 1.359 1.114 0 C-N-CA 120.955 -2.519 . . . . 0.0 110.963 2.694 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.447 ' O ' ' C ' ' A' ' 10' ' ' ALA . 49.3 mm -114.47 -22.3 4.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 109.2 -164.85 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.607 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -40.43 133.85 1.81 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.458 1.099 . . . . 0.0 109.356 -170.839 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 41.7 p90 -141.11 160.31 40.37 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.451 1.095 . . . . 0.0 110.983 -172.1 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 95.0 mttt -127.3 158.56 36.89 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.455 1.097 . . . . 0.0 109.302 179.152 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 90.5 m -82.46 130.26 35.07 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.602 1.189 . . . . 0.0 110.385 -177.515 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.646 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 92.7 m -69.31 150.79 97.11 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 0.0 108.22 -175.601 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.411 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 92.3 Cg_endo -71.21 155.83 60.25 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.456 1.766 . . . . 0.0 110.894 174.582 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.49 132.97 54.75 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.552 1.158 . . . . 0.0 110.463 -179.464 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 96.97 -16.86 60.26 Favored Glycine 0 CA--C 1.528 0.884 0 O-C-N 124.489 1.118 . . . . 0.0 110.957 176.715 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.42 ' N ' ' CD ' ' A' ' 18' ' ' LYS . 2.9 mptp? -94.16 148.21 22.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.424 0.72 . . . . 0.0 109.249 176.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . 0.49 ' HA ' HD12 ' A' ' 1' ' ' LEU . 19.2 t-20 -135.9 -47.28 0.66 Allowed 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.503 1.127 . . . . 0.0 109.239 -169.105 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 43.6 mt -86.9 154.32 20.93 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.572 1.17 . . . . 0.0 109.287 -167.17 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.494 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 96.9 m -111.03 128.31 55.82 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.523 1.14 . . . . 0.0 108.298 175.921 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.451 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 28.6 p90 -122.62 159.26 28.22 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.519 1.137 . . . . 0.0 111.038 -176.063 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.4 ' HE3' ' HA ' ' A' ' 60' ' ' ASN . 17.9 ptpt -134.01 145.27 49.31 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.459 1.099 . . . . 0.0 109.313 171.685 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 77.1 mtm -109.27 138.77 45.12 Favored 'General case' 0 C--N 1.327 -0.413 0 O-C-N 124.447 1.092 . . . . 0.0 110.945 -179.101 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.442 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 78.5 m-85 -113.33 170.69 8.04 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.468 1.105 . . . . 0.0 110.98 173.361 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 65.6 mtt -117.36 146.54 43.32 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.388 1.055 . . . . 0.0 111.075 170.698 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 93.2 mmm -53.85 -22.73 10.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.408 1.068 . . . . 0.0 111.023 175.896 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 46.7 t -68.59 -69.04 0.35 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 109.965 168.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 67.4 t0 -104.69 92.34 4.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.406 1.066 . . . . 0.0 109.282 -174.442 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 2.5 mm? -79.76 -28.55 40.4 Favored 'General case' 0 C--N 1.327 -0.4 0 O-C-N 124.54 1.15 . . . . 0.0 109.305 175.534 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 98.0 m -67.06 -41.8 85.81 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.368 1.043 . . . . 0.0 110.345 -169.893 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 37.9 mm -125.13 126.51 25.19 Favored Pre-proline 0 C--N 1.322 -0.588 0 O-C-N 124.43 1.081 . . . . 0.0 109.346 -174.497 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 60.5 Cg_endo -70.25 158.26 56.86 Favored 'Trans proline' 0 C--N 1.361 1.193 0 O-C-N 124.442 1.759 . . . . 0.0 111.038 178.723 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 25.1 m -114.2 -30.03 2.16 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.409 0 O-C-N 124.525 1.141 . . . . 0.0 109.236 -165.328 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 38.0 mtpt -145.32 146.59 31.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 109.325 -178.125 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.4 mpp_? -138.5 154.46 48.8 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.394 1.059 . . . . 0.0 110.403 177.082 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -173.35 -173.69 39.84 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.528 1.142 . . . . 0.0 111.016 -175.008 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . 0.614 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 35.6 m -105.86 154.79 20.06 Favored 'General case' 0 C--N 1.325 -0.494 0 N-CA-C 108.355 -0.98 . . . . 0.0 108.355 178.66 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.479 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.4 tt -159.15 161.74 1.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.441 1.088 . . . . 0.0 109.28 169.765 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 24.2 p-10 -88.78 -47.79 7.96 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.607 1.192 . . . . 0.0 109.272 -179.292 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.4 t -114.3 128.96 71.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.587 1.179 . . . . 0.0 109.258 -178.761 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.8 t -69.79 121.18 81.77 Favored Pre-proline 0 C--N 1.324 -0.52 0 O-C-N 124.524 1.14 . . . . 0.0 108.268 -173.555 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . 0.479 ' HD3' HD13 ' A' ' 39' ' ' ILE . 56.4 Cg_endo -71.39 139.51 34.91 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.537 1.809 . . . . 0.0 110.979 -179.201 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.47 160.02 33.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.395 1.06 . . . . 0.0 109.361 178.773 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.9 m-20 -72.04 143.35 49.15 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.598 1.186 . . . . 0.0 109.379 -174.357 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 94.1 p -108.54 174.6 5.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.444 1.09 . . . . 0.0 110.019 177.41 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -75.95 -25.05 55.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.446 1.091 . . . . 0.0 109.315 -177.527 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.3 mt -94.92 -50.93 4.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.132 . . . . 0.0 109.24 -172.897 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.4 m -125.01 147.23 29.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.431 1.082 . . . . 0.0 109.353 -175.024 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . 0.442 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 87.0 tttt -101.39 144.7 29.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.575 1.172 . . . . 0.0 109.365 179.324 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 96.8 m-85 -115.79 125.07 52.25 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 0.0 110.976 -178.354 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 57.6 t -125.14 129.8 73.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.549 1.155 . . . . 0.0 109.405 172.215 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . 0.451 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 6.5 m -119.16 162.22 19.01 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.564 1.165 . . . . 0.0 108.328 -179.694 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.9 p -160.05 149.93 18.19 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.382 1.051 . . . . 0.0 108.332 174.908 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.5 p-10 -105.01 36.1 2.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.542 1.152 . . . . 0.0 109.368 -157.516 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . 0.445 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 35.8 p -138.29 169.99 16.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.121 . . . . 0.0 110.452 174.22 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 42.0 m-20 -78.52 140.33 38.56 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.631 1.207 . . . . 0.0 109.408 -171.286 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 29.7 mtt180 50.96 31.8 6.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 110.342 176.276 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.494 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 31.3 p -80.88 -27.64 36.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.423 1.077 . . . . 0.0 108.35 -174.055 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . 0.524 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 41.7 p30 . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.585 1.178 . . . . 0.0 109.215 178.66 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 0' ' ' MET . . . . . 0.452 ' HG3' ' HA ' ' A' ' 16' ' ' GLU . 97.0 mmm . . . . . 0 N--CA 1.452 -0.365 0 CA-C-O 120.483 0.183 . . . . 0.0 111.009 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . 0.453 HD12 ' HA ' ' A' ' 19' ' ' ASN . 85.8 mt -70.25 179.87 2.25 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.455 1.097 . . . . 0.0 109.33 179.165 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 50.0 mttp -132.38 140.09 48.35 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.515 1.134 . . . . 0.0 109.242 -174.084 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.635 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 78.0 m -123.1 158.4 30.75 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.387 1.054 . . . . 0.0 108.216 173.297 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . 0.613 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 97.0 m-20 -84.23 158.89 21.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.565 1.166 . . . . 0.0 109.392 -176.568 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 63.4 mmtt -136.15 -85.0 0.36 Allowed 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.54 1.15 . . . . 0.0 109.413 178.664 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.629 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 52.5 tp -90.81 134.87 34.11 Favored 'General case' 0 C--N 1.327 -0.404 0 O-C-N 124.466 1.104 . . . . 0.0 109.303 179.675 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.544 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.2 m -61.28 153.6 67.27 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.463 1.102 . . . . 0.0 109.234 176.53 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.544 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 87.8 Cg_endo -84.42 -42.06 0.55 Allowed 'Cis proline' 0 C--N 1.36 1.181 0 C-N-CA 120.99 -2.504 . . . . 0.0 111.026 2.539 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.438 ' O ' ' C ' ' A' ' 10' ' ' ALA . 51.0 mm -115.46 -22.6 4.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.466 1.104 . . . . 0.0 109.365 -164.972 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.629 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -41.1 133.43 2.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.147 . . . . 0.0 109.298 -170.451 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 49.0 p90 -140.75 161.59 37.42 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.434 1.084 . . . . 0.0 110.933 -172.232 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 95.8 mttt -128.39 157.4 41.14 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.623 1.202 . . . . 0.0 109.278 177.91 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 92.9 m -82.74 128.77 34.69 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.508 1.13 . . . . 0.0 110.386 -176.941 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.617 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 87.2 m -69.18 149.69 97.51 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 108.273 -177.064 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 81.5 Cg_endo -71.16 156.06 60.11 Favored 'Trans proline' 0 C--N 1.359 1.109 0 O-C-N 124.646 1.866 . . . . 0.0 110.907 175.249 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . 0.452 ' HA ' ' HG3' ' A' ' 0' ' ' MET . 88.9 tt0 -57.37 135.25 56.52 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.512 1.133 . . . . 0.0 110.272 178.887 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 98.0 -21.44 46.04 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.477 1.111 . . . . 0.0 111.068 177.527 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.758 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -91.78 154.73 18.74 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.544 0.791 . . . . 0.0 109.288 176.924 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . 0.453 ' HA ' HD12 ' A' ' 1' ' ' LEU . 18.0 t-20 -150.1 -34.74 0.17 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.646 1.216 . . . . 0.0 109.321 -167.487 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 25.9 mt -90.41 151.46 21.41 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 109.272 -176.532 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.474 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 79.7 m -113.8 127.91 56.2 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 108.284 173.252 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.497 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 31.1 p90 -120.96 160.11 24.2 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.496 1.123 . . . . 0.0 110.957 -175.709 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.405 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 14.4 ptpt -133.85 148.2 51.26 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.519 1.137 . . . . 0.0 109.34 172.018 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 78.3 mtm -112.04 137.19 50.41 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.365 1.04 . . . . 0.0 111.014 -178.304 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.401 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 77.4 m-85 -112.48 170.03 8.46 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.391 1.057 . . . . 0.0 111.01 173.084 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.42 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.9 mtt -115.7 141.66 47.78 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 0.0 111.01 164.622 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.7 mmm -49.23 -28.13 4.31 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.448 1.092 . . . . 0.0 111.049 -172.918 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.3 t -61.23 -76.31 0.06 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.578 1.173 . . . . 0.0 109.998 169.751 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 63.6 t0 -90.48 85.28 6.1 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.448 1.093 . . . . 0.0 109.309 -175.138 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.503 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -77.9 -20.57 52.65 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.466 1.104 . . . . 0.0 109.32 174.955 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.6 m -71.03 -44.03 66.69 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.466 1.103 . . . . 0.0 110.378 -172.116 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 37.5 mm -125.47 126.1 25.06 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 109.286 -174.296 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . 0.405 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 63.7 Cg_endo -71.09 159.53 52.0 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.513 1.796 . . . . 0.0 110.985 178.794 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 21.7 m -112.4 -30.1 2.27 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.558 0 O-C-N 124.512 1.132 . . . . 0.0 109.318 -166.899 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 33.2 mtpt -148.24 149.27 31.59 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.514 1.134 . . . . 0.0 109.246 179.879 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . 0.4 ' HD3' ' N ' ' A' ' 36' ' ' ARG . 1.5 mpp_? -138.54 158.27 44.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.544 1.152 . . . . 0.0 110.326 176.301 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -173.53 -171.54 38.16 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.68 1.238 . . . . 0.0 111.001 -176.061 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . 0.635 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 57.5 m -108.49 153.13 23.78 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.359 -0.978 . . . . 0.0 108.359 -178.112 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.488 HD13 ' HD3' ' A' ' 43' ' ' PRO . 12.8 tt -160.03 162.51 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.424 1.077 . . . . 0.0 109.339 171.193 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 24.9 p-10 -89.75 -47.6 7.81 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.507 1.129 . . . . 0.0 109.296 178.888 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 66.3 t -113.56 127.41 70.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.524 1.14 . . . . 0.0 109.394 -177.828 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.9 t -69.91 122.27 85.47 Favored Pre-proline 0 C--N 1.324 -0.543 0 O-C-N 124.466 1.104 . . . . 0.0 108.314 -172.918 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . 0.488 ' HD3' HD13 ' A' ' 39' ' ' ILE . 55.6 Cg_endo -70.79 139.33 36.42 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.576 1.829 . . . . 0.0 110.995 -179.62 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.69 159.9 33.61 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.442 1.089 . . . . 0.0 109.208 -179.88 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.7 m-20 -72.86 143.64 47.72 Favored 'General case' 0 C--N 1.328 -0.368 0 O-C-N 124.488 1.118 . . . . 0.0 109.346 -174.714 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 92.4 p -109.32 176.06 5.22 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.457 1.098 . . . . 0.0 109.955 177.283 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.14 -25.64 55.52 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.604 1.19 . . . . 0.0 109.265 -176.415 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.0 mt -96.83 -49.15 5.17 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.607 1.192 . . . . 0.0 109.287 -172.294 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.3 m -124.97 146.79 30.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.466 1.104 . . . . 0.0 109.378 -174.971 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . 0.401 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.7 tttt -103.69 145.01 30.7 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.507 1.129 . . . . 0.0 109.353 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 96.9 m-85 -116.31 124.94 51.39 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.459 1.099 . . . . 0.0 110.968 -177.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 61.5 t -125.01 129.75 73.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.549 1.156 . . . . 0.0 109.348 173.373 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . 0.497 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 6.1 m -120.21 162.44 19.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.534 1.146 . . . . 0.0 108.18 -179.503 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.3 p -157.24 149.64 22.99 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.601 1.188 . . . . 0.0 108.25 173.49 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.0 p-10 -104.98 33.52 3.6 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.564 1.165 . . . . 0.0 109.236 -157.079 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . 0.409 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 74.4 p -135.14 172.21 13.34 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.458 1.098 . . . . 0.0 110.37 174.125 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 39.5 m-20 -74.91 137.37 41.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 109.174 -173.754 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 53.8 mtm180 52.69 31.23 9.95 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.492 1.12 . . . . 0.0 110.303 170.356 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.474 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 28.1 p -84.0 -22.59 31.31 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.441 1.088 . . . . 0.0 108.244 -173.164 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . 0.613 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 51.3 p30 . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.578 1.173 . . . . 0.0 109.338 176.7 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 64.8 mtm . . . . . 0 N--CA 1.452 -0.357 0 CA-C-O 120.483 0.183 . . . . 0.0 111.016 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . 0.456 HD12 ' HA ' ' A' ' 19' ' ' ASN . 75.4 mt -72.29 177.64 4.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.545 1.153 . . . . 0.0 109.244 -174.145 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.405 ' O ' ' SG ' ' A' ' 21' ' ' CYS . 30.2 mmtp -130.23 141.24 50.65 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.542 1.151 . . . . 0.0 109.26 -178.452 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.656 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 74.7 m -126.76 154.65 43.93 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.497 1.123 . . . . 0.0 108.366 171.193 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . 0.419 ' HB3' HH11 ' A' ' 36' ' ' ARG . 91.2 m-20 -80.02 154.17 28.35 Favored 'General case' 0 C--N 1.327 -0.373 0 O-C-N 124.434 1.084 . . . . 0.0 109.219 -175.059 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 24.6 mmmt -139.08 -83.19 0.28 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.345 -177.808 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.599 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 56.5 tp -89.02 133.47 34.33 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.517 1.135 . . . . 0.0 109.332 -179.458 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.526 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.4 m -63.4 152.98 83.98 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 0.0 109.314 177.543 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.526 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 89.9 Cg_endo -84.13 -41.33 0.64 Allowed 'Cis proline' 0 C--N 1.361 1.227 0 C-N-CA 120.958 -2.518 . . . . 0.0 111.133 2.228 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.426 ' O ' ' C ' ' A' ' 10' ' ' ALA . 51.1 mm -115.43 -22.87 4.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.566 1.166 . . . . 0.0 109.26 -166.533 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.599 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -41.48 134.81 2.23 Favored 'General case' 0 C--N 1.322 -0.591 0 O-C-N 124.64 1.213 . . . . 0.0 109.213 -170.204 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 48.6 p90 -138.1 161.48 36.67 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.583 1.177 . . . . 0.0 111.033 -172.241 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 94.0 mttt -126.07 157.83 36.97 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.497 1.123 . . . . 0.0 109.274 179.193 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 87.0 m -81.67 129.89 34.86 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.569 1.168 . . . . 0.0 110.459 -179.222 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.651 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 90.1 m -69.05 146.34 97.13 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.453 1.096 . . . . 0.0 108.305 -175.949 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.4 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 87.6 Cg_endo -75.94 156.05 38.78 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.448 1.762 . . . . 0.0 110.894 177.668 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -56.94 134.5 55.64 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.392 1.058 . . . . 0.0 110.43 -176.966 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 96.05 -11.8 67.38 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.462 1.101 . . . . 0.0 110.958 176.067 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.4 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 70.5 mmtt -103.7 148.48 26.0 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.49 0.759 . . . . 0.0 109.224 176.269 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . 0.456 ' HA ' HD12 ' A' ' 1' ' ' LEU . 20.3 t-20 -135.07 -50.79 0.76 Allowed 'General case' 0 C--N 1.327 -0.401 0 O-C-N 124.46 1.1 . . . . 0.0 109.246 -168.839 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 39.8 mt -85.89 155.52 20.91 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.618 1.199 . . . . 0.0 109.263 -166.923 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.508 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 90.6 m -111.9 126.31 54.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 0.0 108.287 177.643 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.493 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 31.3 p90 -121.16 159.12 26.49 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.458 1.098 . . . . 0.0 110.867 -176.34 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.408 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 15.1 ptpt -132.2 149.83 52.29 Favored 'General case' 0 C--N 1.327 -0.383 0 O-C-N 124.417 1.073 . . . . 0.0 109.197 173.472 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 77.9 mtm -115.18 134.6 55.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 111.039 -177.64 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.411 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 78.0 m-85 -110.75 169.91 8.44 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.558 1.161 . . . . 0.0 111.029 173.363 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.402 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.2 mtt -114.22 142.5 46.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.33 1.019 . . . . 0.0 110.961 163.045 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 90.0 mmm -48.74 -28.36 3.57 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.956 -173.022 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.2 t -62.36 -76.66 0.06 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.479 1.112 . . . . 0.0 109.93 170.005 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 61.2 t0 -87.81 83.4 7.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 0.0 109.24 -174.923 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.492 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -77.66 -20.19 54.15 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.477 1.111 . . . . 0.0 109.364 174.691 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 93.0 m -71.3 -44.93 64.23 Favored 'General case' 0 C--N 1.323 -0.561 0 O-C-N 124.609 1.193 . . . . 0.0 110.452 -172.459 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 36.6 mm -125.74 126.43 24.92 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.581 1.175 . . . . 0.0 109.216 -174.962 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . 0.408 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 68.2 Cg_endo -71.22 159.54 51.67 Favored 'Trans proline' 0 C--N 1.362 1.24 0 O-C-N 124.462 1.769 . . . . 0.0 110.963 178.31 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 23.2 m -112.06 -33.13 2.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.461 1.1 . . . . 0.0 109.29 -166.438 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 35.6 mtpt -149.46 146.75 27.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.389 1.056 . . . . 0.0 109.209 179.388 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . 0.419 HH11 ' HB3' ' A' ' 4' ' ' ASN . 0.4 OUTLIER -133.81 171.55 14.0 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 110.329 176.061 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 179.0 -169.44 40.8 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.577 1.173 . . . . 0.0 110.935 -179.716 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . 0.656 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 83.9 m -104.48 151.57 23.4 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 108.358 -0.978 . . . . 0.0 108.358 -179.374 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.459 HD13 ' HD3' ' A' ' 43' ' ' PRO . 14.0 tt -159.6 161.54 1.51 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.583 1.177 . . . . 0.0 109.272 169.096 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 24.6 p-10 -89.25 -47.46 8.04 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.334 1.021 . . . . 0.0 109.287 179.783 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 67.9 t -112.92 127.71 70.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.11 . . . . 0.0 109.254 -177.448 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.9 t -69.82 121.4 82.52 Favored Pre-proline 0 C--N 1.326 -0.43 0 O-C-N 124.485 1.116 . . . . 0.0 108.284 -172.929 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . 0.459 ' HD3' HD13 ' A' ' 39' ' ' ILE . 50.3 Cg_endo -70.06 138.15 36.21 Favored 'Trans proline' 0 C--N 1.358 1.073 0 O-C-N 124.465 1.771 . . . . 0.0 110.971 -179.356 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.49 159.13 34.84 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.519 1.137 . . . . 0.0 109.379 179.479 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.7 m-20 -72.28 142.27 48.89 Favored 'General case' 0 C--N 1.323 -0.565 0 O-C-N 124.447 1.092 . . . . 0.0 109.472 -174.295 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 92.4 p -108.65 175.58 5.42 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.373 1.045 . . . . 0.0 110.022 177.719 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.1 mt -75.57 -24.8 56.67 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.579 1.174 . . . . 0.0 109.354 -176.505 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.1 mt -97.17 -49.57 4.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.618 1.199 . . . . 0.0 109.406 -172.577 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.1 m -124.96 146.51 30.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.444 1.09 . . . . 0.0 109.267 -174.34 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . 0.411 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 87.0 tttt -103.66 145.49 29.98 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.449 1.093 . . . . 0.0 109.313 179.701 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 97.5 m-85 -117.12 125.59 51.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.439 1.087 . . . . 0.0 110.961 -177.832 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 60.3 t -125.48 131.13 72.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.54 0 O-C-N 124.542 1.151 . . . . 0.0 109.347 172.333 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . 0.493 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 8.1 m -120.4 161.58 20.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.136 . . . . 0.0 108.382 -178.78 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.5 p -158.23 149.56 21.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.117 . . . . 0.0 108.416 174.729 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 48.4 p-10 -105.07 35.17 2.9 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.538 1.149 . . . . 0.0 109.278 -159.127 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 63.1 p -135.19 171.56 14.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.546 1.154 . . . . 0.0 110.324 173.198 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 49.5 m-20 -76.22 135.73 39.7 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.543 1.152 . . . . 0.0 109.315 -171.935 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 75.6 mtm180 52.76 31.97 11.38 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.575 1.172 . . . . 0.0 110.28 172.095 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.508 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 28.4 p -84.23 -24.97 29.8 Favored 'General case' 0 C--N 1.326 -0.413 0 O-C-N 124.348 1.03 . . . . 0.0 108.305 -173.951 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . 0.634 ' OXT' ' OD1' ' A' ' 60' ' ' ASN . 48.4 p30 . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.442 1.088 . . . . 0.0 109.278 -177.928 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 4.7 mpp? . . . . . 0 N--CA 1.452 -0.328 0 CA-C-O 120.46 0.171 . . . . 0.0 111.005 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . 0.407 HD12 ' HA ' ' A' ' 19' ' ' ASN . 88.8 mt -78.76 -178.91 6.21 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.586 1.179 . . . . 0.0 109.314 -173.273 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 92.7 mttt -129.77 137.16 50.38 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.523 1.139 . . . . 0.0 109.291 -177.981 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.585 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 80.3 m -124.64 154.34 40.89 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.586 1.179 . . . . 0.0 108.322 174.63 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . 0.564 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 98.4 m-20 -80.78 160.43 24.87 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.483 1.114 . . . . 0.0 109.299 -173.095 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 38.1 ttpt -137.69 -84.34 0.31 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.568 1.167 . . . . 0.0 109.347 178.029 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.59 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 91.7 mt -99.76 150.49 22.27 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.502 1.126 . . . . 0.0 109.297 179.174 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.528 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 34.5 m -71.18 154.13 94.04 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.121 . . . . 0.0 109.279 175.176 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.528 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 98.4 Cg_endo -84.1 -42.21 0.56 Allowed 'Cis proline' 0 C--N 1.359 1.114 0 C-N-CA 121.065 -2.473 . . . . 0.0 110.989 1.213 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 51.1 mm -115.57 -16.21 9.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.43 0 O-C-N 124.427 1.079 . . . . 0.0 109.202 -166.166 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.59 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -42.84 131.72 4.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.453 1.095 . . . . 0.0 109.326 -173.696 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 51.7 p90 -138.83 163.59 31.85 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.523 1.139 . . . . 0.0 110.969 -173.593 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 53.3 mtpt -112.98 149.63 33.0 Favored 'General case' 0 C--N 1.323 -0.557 0 O-C-N 124.533 1.145 . . . . 0.0 109.323 172.153 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 97.1 m -84.69 122.59 29.31 Favored 'General case' 0 N--CA 1.451 -0.412 0 O-C-N 124.465 1.103 . . . . 0.0 110.346 175.613 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.585 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 82.5 m -69.3 140.22 90.23 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 108.22 -173.291 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.405 ' CG ' ' HD2' ' A' ' 18' ' ' LYS . 94.7 Cg_endo -75.71 155.05 39.62 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.628 1.857 . . . . 0.0 111.008 173.865 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -57.04 135.61 56.31 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.445 1.09 . . . . 0.0 110.295 175.941 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 102.35 -22.49 37.49 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.479 1.112 . . . . 0.0 110.94 -178.969 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.405 ' HD2' ' CG ' ' A' ' 15' ' ' PRO . 84.0 mttt -99.95 154.75 18.13 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.481 0.753 . . . . 0.0 109.341 173.774 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . 0.407 ' HA ' HD12 ' A' ' 1' ' ' LEU . 18.7 t-20 -154.98 -30.1 0.1 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.531 1.145 . . . . 0.0 109.446 -168.927 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 45.2 mt -90.84 152.19 20.86 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.481 1.113 . . . . 0.0 109.297 -177.155 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.53 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 92.5 m -114.68 133.16 56.08 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.676 1.235 . . . . 0.0 108.268 173.302 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.423 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 20.8 p90 -120.94 155.72 33.63 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.458 1.098 . . . . 0.0 111.046 -174.673 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 15.9 ptpt -132.75 147.33 52.32 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.373 1.046 . . . . 0.0 109.242 168.137 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 84.9 mtp -113.44 138.75 49.64 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.575 1.172 . . . . 0.0 110.985 -177.492 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.421 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 95.5 m-85 -115.68 166.6 11.75 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.589 1.181 . . . . 0.0 110.917 174.083 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.419 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.8 mtt -116.25 142.11 47.26 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.419 1.074 . . . . 0.0 110.956 165.146 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.6 mmm -47.5 -29.93 3.11 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.446 1.091 . . . . 0.0 111.0 -172.835 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.2 t -62.48 -76.21 0.06 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 110.021 170.552 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 62.2 t0 -88.12 83.95 6.95 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.569 1.168 . . . . 0.0 109.23 -174.494 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.449 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.12 -20.05 52.89 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.625 1.203 . . . . 0.0 109.21 174.561 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.0 m -72.03 -45.13 62.03 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.477 1.11 . . . . 0.0 110.415 -171.547 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 39.2 mm -125.36 125.07 25.17 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.537 1.148 . . . . 0.0 109.377 -174.557 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 71.4 Cg_endo -71.95 157.19 55.25 Favored 'Trans proline' 0 C--N 1.358 1.068 0 O-C-N 124.502 1.79 . . . . 0.0 110.832 178.466 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 34.7 m -117.11 -21.96 4.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.469 1.106 . . . . 0.0 109.361 -165.179 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 46.4 mtpt -141.35 138.44 33.07 Favored 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.441 1.088 . . . . 0.0 109.236 -179.845 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -139.98 151.29 45.39 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.566 1.166 . . . . 0.0 110.215 175.078 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -179.38 -164.89 32.66 Favored Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.607 1.192 . . . . 0.0 110.929 -178.185 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . 0.559 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 40.0 m -101.75 154.8 18.57 Favored 'General case' 0 C--N 1.326 -0.422 0 N-CA-C 108.305 -0.998 . . . . 0.0 108.305 -177.306 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.52 HD13 ' HD3' ' A' ' 43' ' ' PRO . 12.2 tt -159.8 161.27 1.55 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.326 168.543 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 23.3 p-10 -90.04 -50.44 6.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.565 1.166 . . . . 0.0 109.382 178.688 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.3 t -115.32 127.76 72.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.531 1.144 . . . . 0.0 109.371 -176.896 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.9 t -70.11 124.08 90.04 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.389 1.056 . . . . 0.0 108.314 -175.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . 0.52 ' HD3' HD13 ' A' ' 39' ' ' ILE . 73.6 Cg_endo -77.42 143.3 21.81 Favored 'Trans proline' 0 C--N 1.361 1.231 0 O-C-N 124.423 1.749 . . . . 0.0 111.046 -178.178 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -68.97 158.79 34.0 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.451 1.094 . . . . 0.0 109.251 179.91 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 94.8 m-20 -74.6 145.45 43.3 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.595 1.185 . . . . 0.0 109.313 -173.83 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 86.5 p -109.98 176.65 4.98 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.47 1.106 . . . . 0.0 109.969 177.784 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.29 -27.22 56.53 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.464 1.103 . . . . 0.0 109.312 -176.38 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.8 mt -95.48 -48.3 5.9 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.429 1.081 . . . . 0.0 109.25 -172.137 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 28.7 m -124.54 146.6 29.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.147 . . . . 0.0 109.37 -175.793 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . 0.421 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.7 tttt -103.83 145.04 30.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.266 178.109 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 97.8 m-85 -116.3 127.43 54.7 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.508 1.13 . . . . 0.0 110.891 -178.158 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . 0.423 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 61.5 t -124.56 133.71 68.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.462 1.101 . . . . 0.0 109.303 172.589 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 7.5 m -121.42 162.93 19.56 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.462 1.101 . . . . 0.0 108.365 176.726 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.4 p -160.03 149.92 18.22 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.121 . . . . 0.0 108.312 173.551 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.8 p-10 -104.86 32.04 4.41 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.504 1.128 . . . . 0.0 109.367 -156.57 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . 0.411 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 74.6 p -135.18 173.02 12.19 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.519 1.137 . . . . 0.0 110.331 175.762 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 41.1 m-20 -75.97 136.78 40.02 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.415 1.072 . . . . 0.0 109.331 -171.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 76.7 mtm180 50.03 32.35 5.67 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.448 1.093 . . . . 0.0 110.256 172.311 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.53 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 27.4 p -82.44 -21.78 35.53 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.522 1.139 . . . . 0.0 108.337 -175.027 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . 0.564 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 43.7 p30 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.392 1.058 . . . . 0.0 109.296 175.289 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 67.6 mtm . . . . . 0 N--CA 1.452 -0.331 0 CA-C-O 120.536 0.208 . . . . 0.0 110.977 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 5.7 mp -69.04 178.61 2.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.522 1.139 . . . . 0.0 109.37 -167.575 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 24.9 mmtp -124.75 141.22 52.26 Favored 'General case' 0 C--N 1.322 -0.599 0 O-C-N 124.538 1.149 . . . . 0.0 109.33 176.434 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.677 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 62.7 m -121.57 149.36 43.25 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.42 1.075 . . . . 0.0 108.325 176.507 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . 0.584 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 97.9 m-20 -80.88 148.79 29.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.454 1.096 . . . . 0.0 109.349 -176.422 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 26.8 mmmt -137.74 -83.78 0.32 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.268 -174.635 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.681 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 53.9 tp -85.72 135.2 33.85 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.413 1.071 . . . . 0.0 109.244 179.188 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.535 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.2 m -64.49 154.11 85.02 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.362 1.039 . . . . 0.0 109.287 178.139 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.535 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 96.0 Cg_endo -84.54 -42.73 0.49 Allowed 'Cis proline' 0 C--N 1.361 1.206 0 C-N-CA 120.943 -2.524 . . . . 0.0 110.955 1.462 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 50.9 mm -116.97 -15.53 9.3 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.555 0 O-C-N 124.493 1.121 . . . . 0.0 109.339 -166.48 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.681 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -44.27 134.45 4.96 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.458 1.099 . . . . 0.0 109.335 -173.431 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 52.1 p90 -136.65 161.95 34.5 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.476 1.11 . . . . 0.0 110.988 -175.759 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 97.0 mttt -123.33 154.49 38.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.57 1.169 . . . . 0.0 109.328 177.551 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 93.6 m -82.75 129.54 34.99 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.448 1.092 . . . . 0.0 110.352 -177.841 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.611 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 86.6 m -69.19 142.27 92.54 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 108.303 -175.432 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 88.0 Cg_endo -76.84 155.44 34.57 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.482 1.78 . . . . 0.0 110.905 177.901 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.31 135.93 56.52 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.498 1.123 . . . . 0.0 110.276 176.947 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 100.08 -28.01 17.64 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.528 1.143 . . . . 0.0 111.003 -176.932 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 83.4 mttt -100.39 155.42 17.82 Favored 'General case' 0 C--N 1.323 -0.562 0 O-C-N 124.539 0.788 . . . . 0.0 109.288 171.771 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 43.3 t30 -150.55 -34.56 0.16 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.548 1.155 . . . . 0.0 109.256 -172.371 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 49.8 mt -90.28 155.66 18.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.395 1.06 . . . . 0.0 109.427 -171.561 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 88.4 m -111.75 127.92 55.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.397 1.061 . . . . 0.0 108.236 175.559 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.425 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 20.0 p90 -116.01 155.65 27.7 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.549 1.156 . . . . 0.0 111.012 -177.427 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.463 ' HE3' ' HA ' ' A' ' 60' ' ' ASN . 17.8 ptpt -135.15 144.85 47.28 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.411 1.069 . . . . 0.0 109.33 168.256 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 75.9 mtm -110.24 138.5 46.54 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.511 1.132 . . . . 0.0 111.015 -178.688 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 87.9 m-85 -113.28 168.37 9.79 Favored 'General case' 0 C--N 1.327 -0.4 0 O-C-N 124.424 1.077 . . . . 0.0 110.89 173.116 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 65.8 mtt -116.7 143.59 45.46 Favored 'General case' 0 C--N 1.328 -0.365 0 O-C-N 124.514 1.134 . . . . 0.0 110.952 163.359 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . 0.404 ' HA ' HD11 ' A' ' 30' ' ' LEU . 92.7 mmm -49.44 -29.13 6.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.46 1.1 . . . . 0.0 111.028 -173.213 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.3 t -60.25 -76.95 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.601 1.188 . . . . 0.0 110.126 171.136 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 63.4 t0 -90.01 84.77 6.2 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.518 1.136 . . . . 0.0 109.322 -175.123 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.521 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -77.03 -21.51 54.46 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.406 1.066 . . . . 0.0 109.317 175.72 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 94.2 m -71.49 -44.27 65.03 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.57 1.169 . . . . 0.0 110.338 -171.884 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 36.2 mm -125.59 125.15 25.02 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.559 1.162 . . . . 0.0 109.209 -174.39 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 60.6 Cg_endo -70.75 160.44 49.4 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.611 1.848 . . . . 0.0 111.143 179.387 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 18.1 m -109.9 -31.74 2.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.531 0 O-C-N 124.394 1.059 . . . . 0.0 109.296 -166.074 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 36.1 mtpt -147.33 147.74 30.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.546 1.154 . . . . 0.0 109.395 -179.788 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . 0.43 ' HD3' ' N ' ' A' ' 36' ' ' ARG . 0.1 OUTLIER -134.53 170.75 15.3 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.477 1.111 . . . . 0.0 110.3 173.643 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 174.04 -167.27 39.68 Favored Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.485 1.115 . . . . 0.0 110.924 177.199 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . 0.677 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 63.8 m -100.05 152.86 19.73 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 108.267 -1.012 . . . . 0.0 108.267 178.067 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.497 HD13 ' HD3' ' A' ' 43' ' ' PRO . 10.6 tt -157.44 161.31 1.81 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.425 0 O-C-N 124.527 1.142 . . . . 0.0 109.211 171.119 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 23.5 p-10 -90.41 -51.26 5.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.547 1.154 . . . . 0.0 109.247 -179.651 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.2 t -114.9 127.95 72.23 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.406 0 O-C-N 124.447 1.092 . . . . 0.0 109.349 -177.304 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.9 t -70.63 121.22 83.02 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.13 . . . . 0.0 108.345 -176.298 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . 0.497 ' HD3' HD13 ' A' ' 39' ' ' ILE . 58.8 Cg_endo -74.78 142.62 28.81 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.526 1.803 . . . . 0.0 111.053 -177.961 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.64 159.6 33.13 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.487 1.117 . . . . 0.0 109.288 179.723 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.6 m-20 -74.61 145.24 43.45 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.123 . . . . 0.0 109.288 -173.22 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 96.1 p -109.65 177.34 4.76 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.464 1.102 . . . . 0.0 110.081 176.446 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 95.9 mt -75.53 -28.84 59.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.536 1.147 . . . . 0.0 109.303 -177.688 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 95.2 mt -93.54 -48.75 6.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.099 . . . . 0.0 109.392 -171.627 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 26.0 m -125.6 147.17 30.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 109.29 -174.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.8 tttt -106.42 144.24 33.38 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.457 1.098 . . . . 0.0 109.321 178.627 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 96.6 m-85 -116.86 127.73 54.56 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.429 1.081 . . . . 0.0 111.055 -177.851 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . 0.425 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 59.2 t -125.55 131.09 72.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.512 1.132 . . . . 0.0 109.225 174.508 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . 0.407 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 4.7 m -119.49 160.97 21.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.559 1.162 . . . . 0.0 108.359 178.414 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.4 p -160.97 147.05 14.71 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.498 1.124 . . . . 0.0 108.394 175.051 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 47.2 p-10 -105.72 35.96 2.7 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.373 1.046 . . . . 0.0 109.237 -161.177 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . 0.405 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 46.2 p -134.71 170.11 16.32 Favored 'General case' 0 C--N 1.323 -0.576 0 O-C-N 124.555 1.159 . . . . 0.0 110.471 176.31 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 48.3 m-20 -77.7 137.01 38.26 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.473 1.108 . . . . 0.0 109.298 -169.13 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 77.0 mtm180 51.27 34.31 11.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.115 . . . . 0.0 110.253 172.649 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.405 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 27.0 p -83.48 -27.22 29.6 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.493 1.121 . . . . 0.0 108.361 -173.471 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . 0.584 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 52.1 p30 . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.506 1.129 . . . . 0.0 109.315 178.168 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 96.5 mmm . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.505 0.193 . . . . 0.0 111.016 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . 0.406 HD12 ' HA ' ' A' ' 19' ' ' ASN . 89.0 mt -79.08 -179.27 6.59 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.466 1.104 . . . . 0.0 109.359 -176.955 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 92.4 mttt -130.27 137.69 50.13 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 109.357 -177.244 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.622 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 77.2 m -124.89 154.62 40.8 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.457 1.098 . . . . 0.0 108.323 175.104 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 88.8 m-20 -79.12 160.5 27.01 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.559 1.162 . . . . 0.0 109.35 -171.097 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 36.7 ttpt -137.05 -84.13 0.34 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.55 1.156 . . . . 0.0 109.196 -178.732 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.658 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 45.2 tp -113.49 144.46 42.8 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.49 1.119 . . . . 0.0 109.275 -176.958 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.449 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 34.6 m -62.58 151.41 83.73 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.485 1.116 . . . . 0.0 109.253 175.958 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.449 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 93.4 Cg_endo -83.7 -41.78 0.63 Allowed 'Cis proline' 0 C--N 1.361 1.209 0 C-N-CA 120.945 -2.523 . . . . 0.0 111.064 1.906 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 50.4 mm -117.18 -17.81 7.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.383 1.052 . . . . 0.0 109.288 -165.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.658 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -44.1 133.15 5.31 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.519 1.137 . . . . 0.0 109.317 -172.378 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 53.8 p90 -139.83 164.38 30.13 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.453 1.095 . . . . 0.0 110.92 -174.143 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 96.9 mttt -111.13 148.43 32.73 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.588 1.18 . . . . 0.0 109.324 172.656 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 97.0 m -85.1 124.88 32.29 Favored 'General case' 0 C--N 1.322 -0.597 0 O-C-N 124.518 1.136 . . . . 0.0 110.393 175.231 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.589 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 85.1 m -69.14 142.35 92.78 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.469 1.106 . . . . 0.0 108.306 -173.003 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.421 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 96.5 Cg_endo -76.9 154.31 33.65 Favored 'Trans proline' 0 C--N 1.359 1.114 0 O-C-N 124.574 1.828 . . . . 0.0 110.972 175.577 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -56.58 134.94 54.75 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.507 1.129 . . . . 0.0 110.18 -178.654 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.56 -11.62 64.85 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.558 1.161 . . . . 0.0 110.971 176.558 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.421 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 71.4 mmtt -104.69 148.24 26.78 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.512 0.772 . . . . 0.0 109.239 176.401 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . 0.406 ' HA ' HD12 ' A' ' 1' ' ' LEU . 19.2 t-20 -135.36 -49.98 0.73 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.423 1.077 . . . . 0.0 109.398 -168.564 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 50.7 mt -84.82 155.01 21.97 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.426 1.079 . . . . 0.0 109.255 -167.515 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.517 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 90.4 m -113.24 127.12 56.06 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.512 1.133 . . . . 0.0 108.332 178.243 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.447 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 30.9 p90 -120.32 157.02 30.1 Favored 'General case' 0 C--N 1.323 -0.576 0 O-C-N 124.466 1.104 . . . . 0.0 110.99 -175.116 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.0 ptpt -132.41 149.85 52.27 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.477 1.11 . . . . 0.0 109.324 171.293 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 79.3 mtp -114.46 137.08 52.3 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.48 1.112 . . . . 0.0 111.048 -176.311 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 96.9 m-85 -115.24 166.2 12.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.522 1.139 . . . . 0.0 110.947 174.466 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.41 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.1 mtt -114.95 142.04 47.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 0.0 111.039 164.644 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.4 mmm -47.73 -30.68 4.05 Favored 'General case' 0 C--N 1.327 -0.401 0 O-C-N 124.356 1.035 . . . . 0.0 111.02 -173.031 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.3 t -65.08 -66.71 0.51 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 0.0 110.009 172.871 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 62.5 t0 -94.45 82.58 4.04 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 1.129 . . . . 0.0 109.243 -174.997 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.453 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.25 -19.98 52.61 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.548 1.155 . . . . 0.0 109.288 174.868 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 94.7 m -72.23 -45.05 61.84 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.488 1.118 . . . . 0.0 110.437 -171.705 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.9 mm -125.44 124.96 25.12 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.463 1.102 . . . . 0.0 109.278 -174.219 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 73.3 Cg_endo -72.53 157.32 52.93 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.463 1.77 . . . . 0.0 110.934 177.94 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 34.4 m -116.89 -22.76 4.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.351 -165.819 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 46.7 mtpt -142.12 138.59 31.75 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.507 1.129 . . . . 0.0 109.279 -179.486 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.4 mpp_? -139.9 150.02 44.07 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.452 1.095 . . . . 0.0 110.345 175.433 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -177.02 -165.98 33.25 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.548 1.155 . . . . 0.0 111.128 -176.172 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . 0.622 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 72.3 m -108.77 150.96 26.86 Favored 'General case' 0 C--N 1.324 -0.527 0 N-CA-C 108.401 -0.963 . . . . 0.0 108.401 -175.127 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.458 HD13 ' HD3' ' A' ' 43' ' ' PRO . 14.4 tt -160.03 161.73 1.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.427 1.079 . . . . 0.0 109.284 169.631 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 26.4 p-10 -88.83 -46.61 8.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.131 . . . . 0.0 109.346 179.795 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 66.3 t -114.24 127.75 71.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.498 1.124 . . . . 0.0 109.271 -178.663 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.2 t -69.65 122.82 87.04 Favored Pre-proline 0 C--N 1.323 -0.55 0 O-C-N 124.417 1.073 . . . . 0.0 108.24 -175.162 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . 0.458 ' HD3' HD13 ' A' ' 39' ' ' ILE . 51.0 Cg_endo -69.97 139.28 39.12 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.57 1.826 . . . . 0.0 110.974 -179.413 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.86 157.95 36.43 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.535 1.147 . . . . 0.0 109.284 -178.671 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 94.9 m-20 -73.98 143.53 45.57 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.473 1.108 . . . . 0.0 109.412 -173.899 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 87.8 p -110.79 176.78 4.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.573 1.17 . . . . 0.0 109.935 178.251 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.03 -26.87 57.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 109.188 -176.532 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.8 mt -95.77 -48.6 5.7 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.498 1.124 . . . . 0.0 109.31 -172.303 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 29.2 m -124.52 146.87 29.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.562 1.164 . . . . 0.0 109.312 -175.491 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.7 tttt -105.83 145.23 31.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 109.288 178.976 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.2 m-85 -116.74 127.17 54.12 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.455 1.097 . . . . 0.0 111.008 -178.418 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . 0.429 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 60.6 t -124.9 130.22 73.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 109.331 173.232 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . 0.447 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 15.1 m -118.83 161.46 20.11 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.419 1.074 . . . . 0.0 108.309 179.143 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.6 p -157.59 149.8 22.5 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.485 1.115 . . . . 0.0 108.32 174.155 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.8 p-10 -105.05 33.18 3.76 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.452 1.095 . . . . 0.0 109.309 -157.372 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . 0.414 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 75.2 p -134.99 172.08 13.52 Favored 'General case' 0 C--N 1.327 -0.381 0 O-C-N 124.479 1.112 . . . . 0.0 110.305 173.7 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 41.4 m-20 -75.85 137.25 40.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.148 . . . . 0.0 109.341 -172.693 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 77.6 mtm180 50.7 33.22 7.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.375 1.047 . . . . 0.0 110.264 171.973 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.517 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 30.6 p -84.52 -25.58 28.7 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.464 1.102 . . . . 0.0 108.327 -175.967 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 49.6 p30 . . . . . 0 C--N 1.324 -0.521 0 O-C-N 124.535 1.147 . . . . 0.0 109.271 179.819 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 0' ' ' MET . . . . . 0.409 ' HG3' ' HA ' ' A' ' 16' ' ' GLU . 89.7 mmm . . . . . 0 N--CA 1.454 -0.231 0 CA-C-O 120.474 0.178 . . . . 0.0 111.066 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . 0.423 HD12 ' HA ' ' A' ' 19' ' ' ASN . 94.2 mt -70.77 -178.86 1.99 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 109.306 176.883 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 95.2 mttt -131.46 136.43 47.94 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.486 1.117 . . . . 0.0 109.323 -173.584 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.614 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 83.0 m -125.03 157.66 35.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.546 1.154 . . . . 0.0 108.432 175.385 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . 0.504 ' HB2' ' OXT' ' A' ' 60' ' ' ASN . 91.6 m-20 -81.86 156.34 24.89 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 109.325 -177.701 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 26.9 mmmt -140.52 -83.08 0.23 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.452 1.095 . . . . 0.0 109.371 -177.879 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.617 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 54.5 tp -88.2 133.87 33.92 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.533 1.146 . . . . 0.0 109.293 -179.501 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.524 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.5 m -63.52 153.28 83.42 Favored Pre-proline 0 C--N 1.324 -0.525 0 O-C-N 124.598 1.186 . . . . 0.0 109.294 177.214 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.524 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 89.3 Cg_endo -84.1 -41.54 0.63 Allowed 'Cis proline' 0 C--N 1.36 1.144 0 C-N-CA 121.115 -2.452 . . . . 0.0 111.014 1.902 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.428 ' O ' ' C ' ' A' ' 10' ' ' ALA . 51.4 mm -115.19 -22.33 4.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.567 1.167 . . . . 0.0 109.298 -167.115 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.617 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -41.67 134.62 2.42 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.354 1.034 . . . . 0.0 109.401 -171.092 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 47.5 p90 -138.83 162.08 35.67 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.444 1.09 . . . . 0.0 111.048 -172.988 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 94.5 mttt -125.41 157.85 35.83 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 0.0 109.296 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 93.6 m -81.66 129.03 34.56 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 110.425 179.788 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.614 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 85.3 m -69.21 148.02 97.45 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.538 1.149 . . . . 0.0 108.349 -176.788 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.427 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 85.3 Cg_endo -76.01 155.66 38.4 Favored 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.505 1.792 . . . . 0.0 111.037 176.562 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . 0.409 ' HA ' ' HG3' ' A' ' 0' ' ' MET . 88.9 tt0 -56.28 135.5 53.58 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.551 1.157 . . . . 0.0 110.336 -177.428 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.23 -15.51 62.23 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.515 1.135 . . . . 0.0 110.941 175.75 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.427 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 71.7 mmtt -99.74 148.97 23.82 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.41 0.712 . . . . 0.0 109.377 178.308 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . 0.423 ' HA ' HD12 ' A' ' 1' ' ' LEU . 20.0 t-20 -135.6 -51.24 0.74 Allowed 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.568 1.167 . . . . 0.0 109.387 -168.496 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 40.8 mt -85.1 154.42 22.06 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.475 1.109 . . . . 0.0 109.303 -167.09 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.474 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 90.0 m -112.61 125.35 54.18 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.406 1.066 . . . . 0.0 108.299 177.623 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.503 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 31.0 p90 -121.28 159.66 25.53 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.466 1.104 . . . . 0.0 110.971 -175.662 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.409 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 15.3 ptpt -133.05 149.94 52.15 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.42 1.075 . . . . 0.0 109.256 174.474 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 77.9 mtm -115.72 136.44 53.05 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.503 1.127 . . . . 0.0 111.097 -176.609 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.411 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 76.6 m-85 -112.98 170.76 7.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.625 1.203 . . . . 0.0 110.989 175.309 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 64.8 mtt -117.82 146.04 44.13 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.603 1.189 . . . . 0.0 111.014 170.594 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 93.9 mmm -52.68 -22.34 5.03 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.453 1.096 . . . . 0.0 111.028 175.638 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.1 t -65.03 -77.59 0.06 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.517 1.136 . . . . 0.0 110.042 166.946 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 67.8 t0 -100.8 95.17 6.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 109.211 -174.774 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 2.5 mm? -79.81 -28.05 40.24 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.52 1.138 . . . . 0.0 109.343 175.953 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 97.7 m -66.89 -41.78 86.62 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.59 1.181 . . . . 0.0 110.332 -169.959 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.0 mm -124.81 127.7 25.08 Favored Pre-proline 0 C--N 1.323 -0.551 0 O-C-N 124.552 1.157 . . . . 0.0 109.211 -174.493 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . 0.409 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 60.2 Cg_endo -70.78 159.27 53.19 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.418 1.746 . . . . 0.0 110.976 179.217 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 28.3 m -113.34 -32.99 2.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.458 1.099 . . . . 0.0 109.302 -166.67 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 36.1 mtpt -150.05 146.06 26.75 Favored 'General case' 0 C--N 1.327 -0.397 0 O-C-N 124.462 1.101 . . . . 0.0 109.202 179.659 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . 0.431 HH11 ' HB3' ' A' ' 4' ' ' ASN . 0.2 OUTLIER -132.2 170.89 14.38 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.453 1.096 . . . . 0.0 110.251 175.67 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 179.51 -169.41 40.45 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.465 1.103 . . . . 0.0 111.075 -179.376 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . 0.612 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 81.2 m -106.19 151.25 25.01 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 108.263 -1.014 . . . . 0.0 108.263 -177.579 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.455 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.8 tt -159.84 161.42 1.51 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.537 1.148 . . . . 0.0 109.195 168.432 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 24.6 p-10 -88.82 -46.83 8.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.407 1.067 . . . . 0.0 109.34 179.315 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 67.1 t -112.95 128.32 69.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 -177.687 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.9 t -70.07 121.67 83.72 Favored Pre-proline 0 C--N 1.326 -0.452 0 O-C-N 124.526 1.141 . . . . 0.0 108.258 -172.606 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . 0.455 ' HD3' HD13 ' A' ' 39' ' ' ILE . 50.4 Cg_endo -70.16 138.55 36.8 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.486 1.782 . . . . 0.0 110.999 -179.466 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.21 159.03 34.74 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 1.131 . . . . 0.0 109.255 178.848 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.7 m-20 -71.96 142.39 49.41 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.103 . . . . 0.0 109.257 -174.287 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 95.4 p -108.21 174.71 5.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 109.991 177.045 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.0 mt -74.76 -26.85 60.06 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.633 1.208 . . . . 0.0 109.261 -177.636 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.6 mt -93.19 -51.22 5.12 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.425 1.078 . . . . 0.0 109.262 -172.639 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 29.2 m -125.43 147.33 30.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.431 1.082 . . . . 0.0 109.362 -174.604 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . 0.411 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.9 tttt -102.76 145.84 29.14 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.433 1.083 . . . . 0.0 109.357 179.522 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 97.4 m-85 -117.0 124.71 50.01 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.622 1.201 . . . . 0.0 110.96 -178.004 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 57.6 t -125.3 130.33 72.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.434 1.084 . . . . 0.0 109.32 172.051 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . 0.503 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 8.1 m -118.95 161.41 20.24 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.449 1.093 . . . . 0.0 108.289 -178.206 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.9 p -156.78 150.01 24.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 108.293 174.148 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.8 p-10 -105.39 34.58 3.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.622 1.202 . . . . 0.0 109.29 -157.699 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . 0.418 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 64.5 p -136.52 172.44 13.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 110.463 173.954 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 42.4 m-20 -75.88 136.05 40.14 Favored 'General case' 0 C--N 1.327 -0.4 0 O-C-N 124.417 1.073 . . . . 0.0 109.333 -172.691 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 72.4 mtm180 51.72 32.53 9.55 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.125 . . . . 0.0 110.338 171.622 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.474 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 30.7 p -84.34 -25.04 29.49 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.523 1.139 . . . . 0.0 108.306 -175.002 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . 0.778 ' OXT' ' OD1' ' A' ' 60' ' ' ASN . 52.4 p30 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 109.27 179.759 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 29.7 mmt . . . . . 0 N--CA 1.452 -0.359 0 CA-C-O 120.503 0.192 . . . . 0.0 110.99 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 3.8 mp -66.06 -179.26 0.72 Allowed 'General case' 0 C--N 1.323 -0.558 0 O-C-N 124.443 1.09 . . . . 0.0 109.309 -177.569 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 28.2 mmtp -120.04 136.39 54.58 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.483 1.114 . . . . 0.0 109.309 -178.853 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.682 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 65.1 m -119.34 147.12 44.68 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.528 1.142 . . . . 0.0 108.233 177.058 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . 0.615 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 99.6 m-20 -78.86 151.32 31.89 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.508 1.13 . . . . 0.0 109.404 -175.496 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 67.9 mmtt -136.7 -84.25 0.35 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.475 1.109 . . . . 0.0 109.4 -179.24 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.638 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 50.7 tp -87.24 137.75 32.07 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.481 1.113 . . . . 0.0 109.254 179.246 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.497 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.0 m -65.08 153.23 89.59 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.526 1.141 . . . . 0.0 109.363 176.381 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.497 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 96.0 Cg_endo -84.23 -42.75 0.5 Allowed 'Cis proline' 0 C--N 1.359 1.106 0 C-N-CA 120.988 -2.505 . . . . 0.0 111.124 1.479 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.417 ' O ' ' C ' ' A' ' 10' ' ' ALA . 50.7 mm -116.29 -16.94 8.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.527 1.142 . . . . 0.0 109.331 -165.814 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.638 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -42.45 132.5 3.53 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.492 1.12 . . . . 0.0 109.379 -172.125 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 50.9 p90 -137.16 161.0 37.34 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.531 1.144 . . . . 0.0 110.915 -173.604 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 96.3 mttt -124.53 155.05 39.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.436 1.085 . . . . 0.0 109.301 177.11 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 92.9 m -85.98 126.28 34.01 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.482 1.114 . . . . 0.0 110.424 -172.949 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.682 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 98.9 m -69.35 142.91 92.85 Favored Pre-proline 0 C--N 1.324 -0.528 0 O-C-N 124.491 1.12 . . . . 0.0 108.309 -178.06 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 92.2 Cg_endo -76.28 155.09 37.03 Favored 'Trans proline' 0 C--N 1.358 1.065 0 O-C-N 124.593 1.839 . . . . 0.0 110.91 178.282 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -56.25 136.23 53.18 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.392 1.058 . . . . 0.0 110.258 176.18 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 101.98 -27.5 20.14 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.455 1.097 . . . . 0.0 110.985 -176.895 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 84.9 mttt -99.5 154.67 18.06 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.561 0.801 . . . . 0.0 109.386 174.164 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 42.6 t30 -149.13 -35.62 0.18 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.418 1.074 . . . . 0.0 109.37 -167.699 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 47.6 mt -92.69 152.83 19.31 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.43 1.081 . . . . 0.0 109.287 -172.914 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 96.8 m -114.19 128.45 56.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.141 . . . . 0.0 108.322 173.136 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.47 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 33.2 p90 -119.45 159.51 24.12 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.604 1.19 . . . . 0.0 110.969 -177.102 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 14.8 ptpt -131.7 148.8 52.61 Favored 'General case' 0 C--N 1.323 -0.557 0 O-C-N 124.613 1.196 . . . . 0.0 109.323 170.212 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 77.7 mtm -113.31 135.57 53.7 Favored 'General case' 0 C--N 1.327 -0.376 0 O-C-N 124.398 1.061 . . . . 0.0 111.012 -177.944 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.402 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 85.4 m-85 -111.22 169.69 8.62 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.375 1.047 . . . . 0.0 111.028 173.076 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.42 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.0 mtt -117.19 142.14 47.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.346 1.028 . . . . 0.0 111.058 165.361 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 93.2 mmm -47.22 -30.21 2.85 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.658 1.224 . . . . 0.0 110.88 -173.121 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.5 t -61.92 -75.88 0.07 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.43 1.081 . . . . 0.0 109.913 171.149 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 62.3 t0 -89.46 84.5 6.41 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.494 1.121 . . . . 0.0 109.263 -174.744 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.499 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.18 -20.0 52.82 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.448 1.092 . . . . 0.0 109.291 175.156 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.8 m -72.01 -44.49 63.35 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.412 1.07 . . . . 0.0 110.397 -172.835 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.8 mm -125.48 126.51 25.03 Favored Pre-proline 0 C--N 1.326 -0.436 0 O-C-N 124.533 1.146 . . . . 0.0 109.143 -174.578 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 70.8 Cg_endo -71.81 160.44 47.9 Favored 'Trans proline' 0 C--N 1.362 1.254 0 O-C-N 124.465 1.771 . . . . 0.0 110.976 178.545 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 20.9 m -110.77 -33.03 2.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.35 1.031 . . . . 0.0 109.276 -166.301 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 30.9 mtpt -150.01 149.44 30.36 Favored 'General case' 0 C--N 1.322 -0.595 0 O-C-N 124.558 1.161 . . . . 0.0 109.42 179.674 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . 0.448 HH11 ' HB3' ' A' ' 4' ' ' ASN . 0.1 OUTLIER -134.92 170.92 15.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 0.0 110.332 174.766 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 176.39 -168.13 40.06 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.49 1.119 . . . . 0.0 111.078 178.836 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . 0.672 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 79.1 m -102.87 153.25 20.38 Favored 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 108.337 -0.986 . . . . 0.0 108.337 -177.786 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.491 HD13 ' HD3' ' A' ' 43' ' ' PRO . 12.5 tt -158.4 162.56 1.4 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.419 0 O-C-N 124.559 1.162 . . . . 0.0 109.245 168.542 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.3 p-10 -89.81 -48.47 7.23 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.52 1.138 . . . . 0.0 109.337 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.9 t -114.75 129.51 70.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.539 0 O-C-N 124.566 1.166 . . . . 0.0 109.389 -178.715 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 47.0 t -69.62 122.62 86.36 Favored Pre-proline 0 C--N 1.324 -0.543 0 O-C-N 124.598 1.186 . . . . 0.0 108.316 -173.476 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . 0.491 ' HD3' HD13 ' A' ' 39' ' ' ILE . 59.5 Cg_endo -73.99 139.87 27.72 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.534 1.807 . . . . 0.0 110.999 -178.246 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.79 159.31 33.81 Favored 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.517 1.136 . . . . 0.0 109.283 -179.818 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 93.6 m-20 -73.49 143.25 46.67 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.598 1.186 . . . . 0.0 109.319 -174.846 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 91.2 p -109.25 176.61 5.02 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.484 1.115 . . . . 0.0 109.931 178.483 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.09 -26.09 56.12 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.473 1.108 . . . . 0.0 109.316 -176.127 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.2 mt -96.65 -48.73 5.39 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.452 1.095 . . . . 0.0 109.288 -172.509 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 29.9 m -124.81 147.21 29.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.452 1.095 . . . . 0.0 109.333 -174.892 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . 0.402 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.6 tttt -105.57 145.04 31.49 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.485 1.116 . . . . 0.0 109.373 179.359 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 97.6 m-85 -116.33 126.46 53.54 Favored 'General case' 0 C--N 1.323 -0.556 0 O-C-N 124.618 1.199 . . . . 0.0 111.0 -177.732 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . 0.402 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 56.7 t -125.45 128.5 72.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.603 1.19 . . . . 0.0 109.259 172.437 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . 0.47 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 6.3 m -118.33 160.82 20.99 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.427 1.079 . . . . 0.0 108.202 -178.374 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.1 p -159.12 148.86 18.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.429 1.081 . . . . 0.0 108.33 174.486 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.1 p-10 -104.72 32.78 3.91 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.436 1.085 . . . . 0.0 109.412 -160.371 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 68.6 p -134.99 170.78 15.37 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.528 1.142 . . . . 0.0 110.377 177.696 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 51.7 m-20 -77.15 135.67 38.56 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.483 1.115 . . . . 0.0 109.29 -170.746 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 48.0 mtm180 53.31 29.98 9.44 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.45 1.094 . . . . 0.0 110.297 171.866 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 27.7 p -82.37 -22.25 35.54 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.436 1.085 . . . . 0.0 108.253 -175.089 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . 0.615 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 54.7 p30 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.41 1.069 . . . . 0.0 109.337 174.398 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 30.7 mmt . . . . . 0 N--CA 1.451 -0.403 0 CA-C-O 120.493 0.187 . . . . 0.0 110.959 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 4.1 mp -65.99 -179.43 0.73 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.439 1.087 . . . . 0.0 109.352 -177.488 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 27.5 mmtp -120.21 138.31 53.71 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.49 1.119 . . . . 0.0 109.367 -178.495 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.686 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 61.8 m -118.37 151.07 38.45 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.597 1.186 . . . . 0.0 108.245 175.96 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . 0.504 ' HB2' ' OXT' ' A' ' 60' ' ' ASN . 93.2 m-20 -79.86 149.14 31.06 Favored 'General case' 0 C--N 1.327 -0.407 0 O-C-N 124.419 1.074 . . . . 0.0 109.288 -175.559 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 65.1 mmtt -137.03 -84.89 0.33 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.55 1.156 . . . . 0.0 109.293 179.666 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.648 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 53.0 tp -86.65 137.94 32.07 Favored 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.495 1.122 . . . . 0.0 109.288 179.819 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.488 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 34.8 m -66.24 153.11 93.08 Favored Pre-proline 0 C--N 1.326 -0.434 0 O-C-N 124.478 1.111 . . . . 0.0 109.356 177.168 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.488 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 97.8 Cg_endo -84.19 -42.45 0.53 Allowed 'Cis proline' 0 C--N 1.361 1.199 0 C-N-CA 121.038 -2.484 . . . . 0.0 110.936 1.35 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.415 ' O ' ' C ' ' A' ' 10' ' ' ALA . 51.0 mm -116.23 -16.59 8.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.576 1.172 . . . . 0.0 109.349 -166.009 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.648 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -42.45 134.47 3.01 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.576 1.173 . . . . 0.0 109.314 -172.059 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 47.4 p90 -137.8 160.22 39.86 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.413 1.071 . . . . 0.0 111.057 -172.058 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 95.1 mttt -123.53 154.99 38.42 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.483 1.114 . . . . 0.0 109.313 176.491 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 92.8 m -87.02 126.02 34.48 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.434 1.084 . . . . 0.0 110.392 -171.954 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.663 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 97.5 m -69.5 143.29 92.89 Favored Pre-proline 0 C--N 1.326 -0.441 0 O-C-N 124.528 1.143 . . . . 0.0 108.363 -178.839 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 94.6 Cg_endo -76.38 155.17 36.57 Favored 'Trans proline' 0 C--N 1.361 1.225 0 O-C-N 124.548 1.815 . . . . 0.0 111.011 178.913 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -56.17 136.59 52.69 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.51 1.131 . . . . 0.0 110.297 175.921 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 101.29 -26.83 23.18 Favored Glycine 0 CA--C 1.531 1.064 0 O-C-N 124.293 0.996 . . . . 0.0 111.002 -176.853 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 86.0 mttt -99.67 154.99 17.85 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.632 0.842 . . . . 0.0 109.299 173.529 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 42.8 t30 -149.22 -35.58 0.18 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.374 1.046 . . . . 0.0 109.327 -168.401 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 44.8 mt -92.81 154.18 18.42 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 109.246 -173.618 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.413 ' HB3' ' ND2' ' A' ' 60' ' ' ASN . 99.6 m -114.85 131.1 56.95 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.391 1.057 . . . . 0.0 108.273 172.617 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.486 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 32.5 p90 -120.75 159.35 25.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.472 1.108 . . . . 0.0 110.965 -177.12 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.402 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 15.1 ptpt -131.9 149.44 52.44 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.436 1.085 . . . . 0.0 109.286 170.288 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 77.6 mtm -113.74 135.14 54.27 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.536 1.148 . . . . 0.0 110.96 -178.197 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.402 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 84.5 m-85 -110.76 169.24 8.89 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.595 1.184 . . . . 0.0 111.113 172.577 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.419 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.0 mtt -116.5 142.16 47.23 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.613 1.195 . . . . 0.0 110.909 165.075 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.8 mmm -47.19 -30.11 2.74 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.537 1.148 . . . . 0.0 110.929 -173.139 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.4 t -61.86 -75.91 0.06 Allowed 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.44 1.087 . . . . 0.0 110.033 171.105 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 61.9 t0 -89.24 84.23 6.5 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 109.326 -174.849 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.499 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.12 -20.05 52.89 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.535 1.147 . . . . 0.0 109.298 175.014 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.3 m -71.69 -44.7 63.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.623 1.202 . . . . 0.0 110.477 -172.84 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 39.1 mm -125.46 126.45 25.04 Favored Pre-proline 0 C--N 1.326 -0.436 0 O-C-N 124.479 1.112 . . . . 0.0 109.409 -174.806 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . 0.402 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 71.9 Cg_endo -71.35 160.06 49.84 Favored 'Trans proline' 0 C--N 1.36 1.132 0 O-C-N 124.481 1.78 . . . . 0.0 111.026 178.526 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 20.1 m -110.53 -32.62 2.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.443 1.089 . . . . 0.0 109.321 -166.615 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 31.3 mtpt -149.85 149.83 31.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.448 1.093 . . . . 0.0 109.239 179.515 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . 0.453 ' HD3' ' N ' ' A' ' 36' ' ' ARG . 0.4 OUTLIER -135.23 169.96 16.65 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.48 1.113 . . . . 0.0 110.293 174.408 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 177.97 -169.01 40.71 Favored Glycine 0 CA--C 1.529 0.917 0 O-C-N 124.516 1.135 . . . . 0.0 111.046 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . 0.686 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 75.2 m -103.06 153.16 20.55 Favored 'General case' 0 C--N 1.324 -0.517 0 N-CA-C 108.278 -1.008 . . . . 0.0 108.278 -178.283 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.494 HD13 ' HD3' ' A' ' 43' ' ' PRO . 12.5 tt -158.54 162.56 1.38 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.432 1.082 . . . . 0.0 109.319 168.818 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.5 p-10 -89.94 -48.61 7.11 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.491 1.119 . . . . 0.0 109.313 179.901 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.2 t -114.74 129.58 70.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.458 1.099 . . . . 0.0 109.369 -178.762 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 47.5 t -69.68 123.02 87.7 Favored Pre-proline 0 C--N 1.324 -0.529 0 O-C-N 124.557 1.161 . . . . 0.0 108.29 -173.369 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . 0.494 ' HD3' HD13 ' A' ' 39' ' ' ILE . 59.3 Cg_endo -73.84 139.71 27.94 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.434 1.755 . . . . 0.0 111.049 -178.207 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.78 159.12 34.17 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.492 1.12 . . . . 0.0 109.313 -179.85 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 93.5 m-20 -73.61 143.14 46.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.125 . . . . 0.0 109.302 -174.573 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 91.1 p -109.13 176.51 5.07 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.498 1.124 . . . . 0.0 110.027 178.423 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.29 -25.67 55.09 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.616 1.197 . . . . 0.0 109.365 -176.099 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.3 mt -96.81 -48.66 5.37 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.489 1.118 . . . . 0.0 109.316 -172.608 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 29.7 m -124.78 147.16 29.43 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.52 1.138 . . . . 0.0 109.305 -175.067 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . 0.402 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.6 tttt -105.36 145.02 31.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.459 1.099 . . . . 0.0 109.275 179.26 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 97.7 m-85 -116.34 126.32 53.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.614 1.196 . . . . 0.0 110.979 -177.828 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 59.4 t -125.72 128.95 72.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.614 1.196 . . . . 0.0 109.314 172.602 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . 0.486 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 6.7 m -118.82 161.82 19.5 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 0.0 108.264 -178.213 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.4 p -159.17 148.71 18.73 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.613 1.195 . . . . 0.0 108.315 174.594 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.0 p-10 -104.24 32.37 4.05 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.488 1.118 . . . . 0.0 109.336 -161.05 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 68.8 p -134.88 171.41 14.43 Favored 'General case' 0 C--N 1.322 -0.593 0 O-C-N 124.375 1.047 . . . . 0.0 110.427 177.654 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 54.1 m-20 -78.15 137.34 38.13 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.583 1.177 . . . . 0.0 109.281 -170.151 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 16.8 mtt180 52.05 29.31 6.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.566 1.166 . . . . 0.0 110.376 172.552 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 28.9 p -82.62 -26.44 32.23 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.466 1.104 . . . . 0.0 108.305 -173.542 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . 0.802 ' OXT' ' OD1' ' A' ' 60' ' ' ASN . 51.2 p30 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.544 1.152 . . . . 0.0 109.228 177.689 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 96.9 mmm . . . . . 0 N--CA 1.453 -0.288 0 CA-C-O 120.433 0.159 . . . . 0.0 110.985 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . 0.412 HD12 ' HA ' ' A' ' 19' ' ' ASN . 86.4 mt -75.01 179.5 4.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.587 1.18 . . . . 0.0 109.257 -177.146 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 46.8 mmtm -126.28 140.59 52.4 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.468 1.105 . . . . 0.0 109.4 -178.111 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.675 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 84.3 m -125.57 160.76 28.76 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.551 1.157 . . . . 0.0 108.202 171.381 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . 0.617 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 99.6 m-20 -82.03 157.81 24.04 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.447 1.092 . . . . 0.0 109.257 179.894 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 39.3 ttpt -138.91 -84.92 0.26 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.478 1.111 . . . . 0.0 109.308 -179.781 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.676 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 50.6 tp -96.91 137.79 35.44 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.437 1.085 . . . . 0.0 109.254 -176.577 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.495 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.0 m -63.4 152.63 84.78 Favored Pre-proline 0 C--N 1.322 -0.602 0 O-C-N 124.581 1.175 . . . . 0.0 109.308 175.81 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.495 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 94.1 Cg_endo -84.13 -42.16 0.56 Allowed 'Cis proline' 0 C--N 1.359 1.122 0 C-N-CA 120.945 -2.523 . . . . 0.0 111.0 1.861 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 50.8 mm -116.64 -17.54 7.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.268 -165.28 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.676 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -44.4 133.56 5.54 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.51 1.131 . . . . 0.0 109.353 -173.621 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 52.6 p90 -133.61 165.46 24.86 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 110.9 -173.521 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 11.1 ptmt -124.32 150.03 45.91 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.659 1.224 . . . . 0.0 109.282 -178.313 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 93.4 m -84.36 124.65 31.52 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.489 1.118 . . . . 0.0 110.49 177.521 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.566 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 91.3 m -69.4 145.95 96.04 Favored Pre-proline 0 C--N 1.323 -0.558 0 O-C-N 124.605 1.191 . . . . 0.0 108.283 -174.664 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.417 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 87.9 Cg_endo -74.0 155.01 47.98 Favored 'Trans proline' 0 C--N 1.361 1.21 0 O-C-N 124.497 1.788 . . . . 0.0 110.986 175.806 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.65 134.26 56.03 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.322 1.014 . . . . 0.0 110.283 177.714 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 98.06 -20.91 48.67 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.463 1.102 . . . . 0.0 110.968 177.906 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.674 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -93.64 150.64 20.25 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.47 0.747 . . . . 0.0 109.337 178.097 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . 0.412 ' HA ' HD12 ' A' ' 1' ' ' LEU . 19.0 t-20 -136.84 -47.62 0.6 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.582 1.176 . . . . 0.0 109.31 -170.845 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 44.0 mt -85.87 153.81 21.97 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.572 1.17 . . . . 0.0 109.371 -166.199 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.523 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 87.8 m -112.3 127.82 56.1 Favored 'General case' 0 C--N 1.323 -0.574 0 O-C-N 124.437 1.086 . . . . 0.0 108.318 176.194 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.47 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 31.7 p90 -120.94 159.15 26.16 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.479 1.112 . . . . 0.0 111.04 -176.189 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 13.9 ptpt -132.93 149.99 52.2 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.433 1.083 . . . . 0.0 109.245 170.216 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 85.3 mtp -111.83 138.41 48.47 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.548 1.155 . . . . 0.0 111.056 -177.59 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 94.0 m-85 -114.33 166.24 11.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.535 1.147 . . . . 0.0 110.956 174.497 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.404 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.1 mtt -117.15 140.85 49.01 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.387 1.054 . . . . 0.0 111.036 164.377 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 93.2 mmm -47.1 -32.4 4.14 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.567 1.167 . . . . 0.0 110.977 -172.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.4 t -64.87 -63.6 1.07 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.489 1.118 . . . . 0.0 110.001 174.01 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 62.9 t0 -97.23 82.84 3.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.431 1.082 . . . . 0.0 109.268 -174.966 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.458 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.84 -19.88 50.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.29 175.32 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.8 m -72.3 -45.05 61.71 Favored 'General case' 0 C--N 1.327 -0.398 0 O-C-N 124.539 1.15 . . . . 0.0 110.433 -172.003 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 39.5 mm -125.05 125.16 25.35 Favored Pre-proline 0 C--N 1.326 -0.455 0 O-C-N 124.494 1.122 . . . . 0.0 109.299 -174.273 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 74.3 Cg_endo -72.55 158.52 50.8 Favored 'Trans proline' 0 C--N 1.358 1.072 0 O-C-N 124.478 1.778 . . . . 0.0 110.883 178.546 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 33.9 m -116.07 -22.75 4.38 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.391 0 O-C-N 124.358 1.037 . . . . 0.0 109.314 -165.528 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 42.7 mtpt -143.35 141.13 30.83 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 109.263 -179.656 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.1 mpp_? -140.02 150.06 43.95 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.464 1.102 . . . . 0.0 110.333 174.032 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -178.54 -166.9 35.48 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.565 1.166 . . . . 0.0 110.926 -176.666 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . 0.675 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 66.5 m -107.63 153.04 23.49 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 108.366 -0.976 . . . . 0.0 108.366 -175.031 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.468 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.9 tt -160.14 162.24 1.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.567 1.167 . . . . 0.0 109.244 168.461 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.4 p-10 -89.01 -47.6 8.01 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.513 1.133 . . . . 0.0 109.252 179.636 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.9 t -113.95 127.76 71.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.52 1.138 . . . . 0.0 109.282 -178.461 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.0 t -69.75 123.21 88.14 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 108.405 -173.171 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . 0.468 ' HD3' HD13 ' A' ' 39' ' ' ILE . 52.2 Cg_endo -70.01 138.57 37.34 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.468 1.772 . . . . 0.0 111.049 -179.327 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.02 157.74 36.95 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.485 1.116 . . . . 0.0 109.252 -178.684 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 94.2 m-20 -74.4 143.59 44.71 Favored 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.474 1.109 . . . . 0.0 109.267 -174.41 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 88.4 p -110.78 176.83 4.88 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.509 1.131 . . . . 0.0 110.064 177.687 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.1 -27.22 57.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.443 1.09 . . . . 0.0 109.308 -176.629 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.3 mt -95.5 -48.62 5.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.61 1.194 . . . . 0.0 109.214 -172.261 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 28.7 m -124.16 146.54 29.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.441 1.088 . . . . 0.0 109.299 -175.657 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.7 tttt -106.07 145.58 31.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.453 1.096 . . . . 0.0 109.337 179.156 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 97.9 m-85 -117.04 124.4 49.2 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.499 1.124 . . . . 0.0 110.993 -178.801 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . 0.404 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 60.0 t -123.68 127.47 73.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.492 1.12 . . . . 0.0 109.25 174.815 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . 0.47 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 9.6 m -119.53 161.97 19.7 Favored 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.537 1.148 . . . . 0.0 108.275 -178.586 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.4 p -159.84 150.0 18.62 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.541 1.151 . . . . 0.0 108.323 175.472 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.0 p-10 -104.92 34.12 3.32 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.458 1.099 . . . . 0.0 109.35 -156.035 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . 0.421 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 72.9 p -135.4 172.32 13.17 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.401 1.063 . . . . 0.0 110.408 173.742 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 39.5 m-20 -73.97 136.09 43.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.503 1.127 . . . . 0.0 109.271 -172.71 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 55.3 mtm180 50.1 31.79 5.27 Favored 'General case' 0 C--N 1.322 -0.591 0 O-C-N 124.582 1.176 . . . . 0.0 110.251 171.796 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.523 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 25.2 p -79.99 -21.07 44.06 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.469 1.106 . . . . 0.0 108.295 -175.513 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . 0.617 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 47.3 p30 . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.478 1.111 . . . . 0.0 109.351 173.908 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 96.6 mtp . . . . . 0 N--CA 1.454 -0.259 0 CA-C-O 120.499 0.19 . . . . 0.0 110.973 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 6.3 mp -69.68 179.62 2.09 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.447 1.092 . . . . 0.0 109.225 -168.068 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 46.2 mmtm -122.16 142.1 50.75 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.46 1.1 . . . . 0.0 109.283 178.451 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.682 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 58.0 m -121.03 148.53 44.01 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.503 1.127 . . . . 0.0 108.277 172.311 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . 0.531 ' HB2' ' OXT' ' A' ' 60' ' ' ASN . 72.3 m-20 -87.13 141.25 28.8 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.666 1.229 . . . . 0.0 109.374 178.868 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 82.6 mttt -136.05 -84.1 0.38 Allowed 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.58 1.175 . . . . 0.0 109.303 175.382 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.545 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 58.7 tp -61.7 127.05 29.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.533 1.146 . . . . 0.0 109.297 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.565 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.0 m -68.52 155.23 93.21 Favored Pre-proline 0 C--N 1.324 -0.514 0 O-C-N 124.573 1.171 . . . . 0.0 109.369 -179.067 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.565 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 95.5 Cg_endo -84.17 -41.25 0.65 Allowed 'Cis proline' 0 C--N 1.359 1.088 0 C-N-CA 121.028 -2.488 . . . . 0.0 110.95 0.913 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.434 ' O ' ' C ' ' A' ' 10' ' ' ALA . 49.0 mm -114.97 -22.25 4.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.552 1.158 . . . . 0.0 109.356 -167.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.545 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -40.41 134.91 1.61 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.626 1.204 . . . . 0.0 109.424 -170.897 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 51.5 p90 -132.94 158.49 42.49 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.428 1.08 . . . . 0.0 110.969 -172.655 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 87.9 mttt -121.76 153.55 38.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.624 1.203 . . . . 0.0 109.34 179.726 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 85.0 m -87.21 126.8 35.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 110.353 -171.082 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.638 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 96.3 m -69.46 142.0 91.48 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.543 1.152 . . . . 0.0 108.328 179.299 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 93.3 Cg_endo -75.95 154.72 38.33 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.607 1.846 . . . . 0.0 110.88 -179.92 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -57.4 135.18 56.53 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 110.288 175.669 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 99.61 -21.1 46.77 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.526 1.142 . . . . 0.0 110.967 -177.547 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 83.5 mttt -103.78 152.32 22.02 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.566 0.803 . . . . 0.0 109.272 171.276 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.7 t-20 -135.16 -49.62 0.74 Allowed 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.451 1.095 . . . . 0.0 109.394 -170.381 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 37.2 mt -88.22 157.83 18.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 109.277 -166.932 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.411 ' O ' ' HA ' ' A' ' 53' ' ' CYS . 88.4 m -109.67 136.78 48.47 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.489 1.118 . . . . 0.0 108.347 171.699 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.487 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 30.9 p90 -122.46 155.81 35.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.45 1.094 . . . . 0.0 111.034 177.638 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.411 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 17.3 ptpt -131.88 147.39 52.47 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.443 1.089 . . . . 0.0 109.445 172.601 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 89.8 mtp -112.88 135.74 53.3 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.522 1.139 . . . . 0.0 111.032 -173.002 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.429 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 90.0 m-85 -115.01 168.13 10.19 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.526 1.142 . . . . 0.0 111.025 175.418 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 94.7 mtp -120.87 145.21 47.87 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 0.0 111.031 172.715 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 94.9 mmm -52.72 -22.36 5.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.433 1.083 . . . . 0.0 110.982 176.906 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 46.8 t -69.37 -69.3 0.35 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 0.0 109.986 168.765 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 67.0 t0 -104.45 91.87 4.08 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 0.0 109.317 -174.737 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.412 HD13 ' HA ' ' A' ' 30' ' ' LEU . 2.3 mm? -79.84 -28.43 40.1 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.643 1.214 . . . . 0.0 109.334 176.077 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 97.4 m -67.54 -42.9 81.96 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.539 1.149 . . . . 0.0 110.362 -169.72 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.5 mm -124.84 126.67 25.28 Favored Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.43 1.081 . . . . 0.0 109.383 -174.059 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . 0.411 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 65.9 Cg_endo -70.85 156.44 60.5 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.475 1.776 . . . . 0.0 111.109 178.535 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 26.3 m -113.02 -29.64 2.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.605 1.191 . . . . 0.0 109.325 -164.762 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 30.8 mtpt -146.95 149.38 33.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.395 1.059 . . . . 0.0 109.347 177.487 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . 0.401 ' HB3' ' ND2' ' A' ' 60' ' ' ASN . 0.0 OUTLIER -135.74 166.94 22.09 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 110.284 174.438 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -179.79 -168.86 39.24 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.471 1.107 . . . . 0.0 111.085 -179.108 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . 0.682 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 73.4 m -109.8 153.65 24.08 Favored 'General case' 0 C--N 1.323 -0.549 0 N-CA-C 108.234 -1.025 . . . . 0.0 108.234 -177.12 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.481 HD13 ' HD3' ' A' ' 43' ' ' PRO . 12.8 tt -159.6 162.6 1.27 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.478 1.111 . . . . 0.0 109.34 170.939 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 26.4 p-10 -88.98 -47.64 7.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.157 . . . . 0.0 109.329 179.017 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.8 t -114.5 129.43 70.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.43 1.081 . . . . 0.0 109.323 -179.828 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 44.8 t -69.38 124.25 90.08 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.563 1.164 . . . . 0.0 108.319 -173.466 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . 0.481 ' HD3' HD13 ' A' ' 39' ' ' ILE . 57.3 Cg_endo -72.68 139.92 31.67 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.483 1.781 . . . . 0.0 111.015 -177.736 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.93 158.15 36.11 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.662 1.226 . . . . 0.0 109.274 -179.85 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 93.0 m-20 -74.32 143.34 44.99 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.54 1.15 . . . . 0.0 109.353 -174.171 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 94.7 p -108.53 175.46 5.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.439 1.087 . . . . 0.0 110.029 176.802 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.0 mt -75.34 -27.63 59.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 109.266 -178.011 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.8 mt -91.64 -50.73 5.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 -173.17 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.2 m -124.65 146.43 30.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.538 0 O-C-N 124.578 1.173 . . . . 0.0 109.384 -175.376 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . 0.429 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.6 tttt -104.49 144.95 30.98 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.494 1.121 . . . . 0.0 109.294 178.813 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 97.8 m-85 -116.09 126.05 53.22 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.602 1.189 . . . . 0.0 110.996 -178.562 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 60.8 t -125.95 127.61 71.26 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.556 0 O-C-N 124.444 1.09 . . . . 0.0 109.367 173.078 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . 0.487 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 10.6 m -116.71 162.36 17.79 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.453 1.095 . . . . 0.0 108.229 -178.182 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.1 p -156.62 147.25 21.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.454 1.096 . . . . 0.0 108.411 175.769 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.6 p-10 -104.98 30.89 5.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.451 1.094 . . . . 0.0 109.281 -162.026 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 76.9 p -133.14 169.91 16.18 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.64 1.213 . . . . 0.0 110.323 177.145 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 48.2 m-20 -78.34 135.71 37.55 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.511 1.132 . . . . 0.0 109.198 -170.88 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 74.2 mtm180 54.05 32.88 16.44 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.372 1.045 . . . . 0.0 110.373 171.538 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 29.3 p -84.61 -26.7 27.71 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.408 1.068 . . . . 0.0 108.374 -178.202 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . 0.641 ' OXT' ' OD1' ' A' ' 60' ' ' ASN . 49.9 p-10 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.252 171.457 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 24.9 mmt . . . . . 0 N--CA 1.453 -0.3 0 CA-C-O 120.55 0.214 . . . . 0.0 110.88 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 7.8 mp -63.8 178.96 0.55 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.485 1.115 . . . . 0.0 109.217 -173.338 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 44.6 mmtm -120.18 136.91 54.47 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.552 1.158 . . . . 0.0 109.218 178.968 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.675 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 62.4 m -119.03 148.12 43.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.543 1.152 . . . . 0.0 108.305 178.516 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . 0.605 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 97.4 m-20 -78.73 150.68 32.42 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.459 1.099 . . . . 0.0 109.377 -175.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 63.4 mmtt -135.77 -84.87 0.38 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.507 1.13 . . . . 0.0 109.319 -179.898 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.607 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 55.2 tp -87.01 133.4 33.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 109.23 179.398 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.51 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.7 m -62.89 153.07 81.39 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 109.384 177.596 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.51 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 86.6 Cg_endo -84.66 -42.1 0.53 Allowed 'Cis proline' 0 C--N 1.361 1.198 0 C-N-CA 120.882 -2.549 . . . . 0.0 111.026 2.504 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.427 ' O ' ' C ' ' A' ' 10' ' ' ALA . 50.7 mm -115.25 -22.48 4.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.507 1.13 . . . . 0.0 109.317 -165.851 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.607 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -41.25 133.97 2.26 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.526 1.141 . . . . 0.0 109.303 -170.726 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 50.7 p90 -137.96 162.53 33.83 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.659 1.224 . . . . 0.0 110.948 -171.677 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 95.5 mttt -124.39 155.96 37.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.614 1.196 . . . . 0.0 109.264 176.537 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 85.6 m -85.65 128.21 34.71 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.588 1.18 . . . . 0.0 110.429 -174.798 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.675 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 94.1 m -69.91 143.97 92.59 Favored Pre-proline 0 C--N 1.326 -0.42 0 O-C-N 124.449 1.093 . . . . 0.0 108.291 -179.414 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 96.1 Cg_endo -75.91 155.2 38.73 Favored 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.41 1.742 . . . . 0.0 111.039 178.844 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 89.0 tt0 -56.46 136.15 54.07 Favored 'General case' 0 C--N 1.323 -0.557 0 O-C-N 124.46 1.1 . . . . 0.0 110.395 174.369 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 100.03 -23.76 34.75 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.479 1.112 . . . . 0.0 110.934 -178.481 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 82.7 mttt -101.65 153.42 19.78 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.49 0.759 . . . . 0.0 109.317 172.488 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.8 t-20 -135.88 -49.77 0.7 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.599 1.187 . . . . 0.0 109.301 -174.001 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 40.3 mt -87.31 156.37 19.66 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.585 1.178 . . . . 0.0 109.363 -163.801 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 96.5 m -111.51 132.0 54.83 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.579 1.174 . . . . 0.0 108.303 175.024 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.449 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 31.4 p90 -122.85 159.08 28.91 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.561 1.163 . . . . 0.0 110.958 -176.933 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.7 ptpt -133.23 145.55 50.64 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.461 1.101 . . . . 0.0 109.249 169.8 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 75.2 mtm -109.6 137.67 47.09 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.519 1.137 . . . . 0.0 111.029 179.898 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 75.8 m-85 -111.96 169.59 8.74 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.471 1.107 . . . . 0.0 111.016 170.964 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.404 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.2 mtt -114.34 143.04 45.54 Favored 'General case' 0 C--N 1.323 -0.565 0 O-C-N 124.577 1.173 . . . . 0.0 111.072 164.032 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 89.5 mmm -48.67 -31.34 6.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 0.0 111.118 -172.91 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.2 t -64.37 -66.63 0.52 Allowed 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.402 1.064 . . . . 0.0 110.056 173.276 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 62.5 t0 -94.23 82.68 4.14 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.588 1.18 . . . . 0.0 109.307 -175.752 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.433 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.23 -20.27 52.1 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.337 1.023 . . . . 0.0 109.409 174.73 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 92.5 m -71.29 -44.44 65.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 110.44 -172.236 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 35.9 mm -125.67 125.22 24.97 Favored Pre-proline 0 C--N 1.326 -0.433 0 O-C-N 124.54 1.15 . . . . 0.0 109.317 -174.468 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 67.1 Cg_endo -71.25 159.4 52.03 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.517 1.799 . . . . 0.0 110.96 178.207 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 23.1 m -113.06 -28.52 2.47 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.521 1.138 . . . . 0.0 109.306 -164.818 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 35.3 mtpt -147.43 146.45 29.58 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.586 1.179 . . . . 0.0 109.273 -179.87 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -139.78 149.64 43.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.424 1.077 . . . . 0.0 110.288 176.062 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -171.67 -171.95 37.23 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.5 1.125 . . . . 0.0 110.994 -172.156 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . 0.675 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 71.7 m -104.73 152.6 22.33 Favored 'General case' 0 C--N 1.326 -0.452 0 N-CA-C 108.239 -1.023 . . . . 0.0 108.239 -177.619 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.474 HD13 ' HD3' ' A' ' 43' ' ' PRO . 11.9 tt -158.12 162.26 1.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.141 . . . . 0.0 109.235 169.578 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 22.6 p-10 -89.27 -49.15 6.89 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.431 1.082 . . . . 0.0 109.274 -179.566 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.6 t -114.3 129.24 70.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.509 1.131 . . . . 0.0 109.404 -177.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 47.0 t -69.83 121.0 81.27 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.559 1.162 . . . . 0.0 108.194 -173.618 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . 0.474 ' HD3' HD13 ' A' ' 39' ' ' ILE . 56.2 Cg_endo -72.05 139.7 33.26 Favored 'Trans proline' 0 C--N 1.361 1.22 0 O-C-N 124.485 1.781 . . . . 0.0 111.083 -179.048 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.72 159.94 33.57 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 0.0 109.363 179.277 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.7 m-20 -72.43 143.27 48.56 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 0.0 109.269 -174.344 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 90.7 p -108.58 176.08 5.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 110.009 176.844 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.46 -24.89 53.88 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 0.0 109.275 -176.418 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.6 mt -97.73 -48.58 5.16 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.539 1.149 . . . . 0.0 109.289 -172.091 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.4 m -125.11 146.31 30.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.556 1.16 . . . . 0.0 109.26 -175.021 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.9 tttt -103.45 145.14 30.44 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.149 . . . . 0.0 109.332 179.82 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 97.1 m-85 -116.62 125.75 52.25 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.442 1.089 . . . . 0.0 110.955 -177.715 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . 0.414 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 61.3 t -124.69 130.61 73.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.409 1.068 . . . . 0.0 109.292 172.176 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . 0.449 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 4.5 m -121.01 163.2 18.66 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.5 1.125 . . . . 0.0 108.282 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.0 p -161.53 150.03 15.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.574 1.171 . . . . 0.0 108.275 173.875 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 47.7 p-10 -105.28 33.52 3.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 109.282 -161.33 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . 0.419 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 67.0 p -134.38 171.16 14.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.369 1.043 . . . . 0.0 110.406 177.009 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 57.2 m-20 -78.98 135.65 36.98 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.459 1.1 . . . . 0.0 109.181 -171.221 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 73.4 mtm180 53.21 32.35 13.21 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.504 1.128 . . . . 0.0 110.353 173.029 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.419 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 26.4 p -85.72 -22.16 27.93 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.514 1.134 . . . . 0.0 108.209 -174.499 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . 0.605 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 51.7 p30 . . . . . 0 C--N 1.324 -0.527 0 O-C-N 124.527 1.142 . . . . 0.0 109.347 174.342 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 29.7 mmt . . . . . 0 N--CA 1.454 -0.243 0 CA-C-O 120.551 0.215 . . . . 0.0 110.939 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 2.6 mp -66.84 -179.2 0.85 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.126 . . . . 0.0 109.345 179.492 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 93.0 mttt -132.39 137.85 47.48 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 0.0 109.252 -177.555 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.648 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 67.6 m -122.27 154.87 36.98 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.466 1.104 . . . . 0.0 108.301 -178.684 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . 0.539 ' HB2' ' OXT' ' A' ' 60' ' ' ASN . 77.7 m-20 -89.32 144.27 26.21 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.496 1.122 . . . . 0.0 109.286 -177.388 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 84.6 mttt -137.05 -84.85 0.33 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.442 1.089 . . . . 0.0 109.257 173.612 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.559 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 57.1 tp -62.33 133.84 55.65 Favored 'General case' 0 C--N 1.323 -0.568 0 O-C-N 124.677 1.236 . . . . 0.0 109.358 -179.445 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.536 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 34.7 m -72.06 152.93 92.78 Favored Pre-proline 0 C--N 1.324 -0.522 0 O-C-N 124.667 1.23 . . . . 0.0 109.262 -179.668 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.536 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 74.6 Cg_endo -87.79 -41.66 0.44 Allowed 'Cis proline' 0 C--N 1.359 1.103 0 C-N-CA 120.932 -2.528 . . . . 0.0 110.992 3.655 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.408 ' O ' ' C ' ' A' ' 10' ' ' ALA . 50.8 mm -115.29 -15.91 9.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.415 1.072 . . . . 0.0 109.264 -169.696 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.559 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -42.5 134.29 3.1 Favored 'General case' 0 C--N 1.323 -0.557 0 O-C-N 124.558 1.161 . . . . 0.0 109.216 -171.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 34.7 p90 -136.75 155.47 49.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.542 1.151 . . . . 0.0 111.075 -172.559 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 92.2 mttt -123.03 153.6 39.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.416 1.073 . . . . 0.0 109.339 -178.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 91.4 m -86.01 130.06 34.65 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.505 1.128 . . . . 0.0 110.511 -172.55 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.648 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 93.6 m -69.16 146.13 96.73 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.47 1.106 . . . . 0.0 108.332 -177.638 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 84.9 Cg_endo -74.41 154.71 45.73 Favored 'Trans proline' 0 C--N 1.361 1.22 0 O-C-N 124.443 1.759 . . . . 0.0 111.024 178.156 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -55.92 135.25 52.36 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.492 1.12 . . . . 0.0 110.32 -178.842 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 99.12 -20.79 48.75 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.596 1.185 . . . . 0.0 111.133 -179.914 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 72.3 mmtt -99.2 149.95 22.56 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.385 0.697 . . . . 0.0 109.361 176.505 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.6 t-20 -135.0 -50.01 0.75 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.493 1.121 . . . . 0.0 109.256 -168.633 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 53.6 mt -87.07 156.06 19.89 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.464 1.103 . . . . 0.0 109.217 -166.499 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 99.3 m -110.31 123.23 49.45 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.384 1.052 . . . . 0.0 108.252 174.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.484 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 27.9 p90 -115.49 155.87 26.72 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.508 1.13 . . . . 0.0 110.94 -177.025 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.422 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 17.0 ptpt -132.1 148.07 52.47 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.603 1.19 . . . . 0.0 109.174 175.873 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 76.5 mtm -116.09 134.08 55.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 111.004 -175.381 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.409 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 74.8 m-85 -110.8 167.55 10.15 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.444 1.09 . . . . 0.0 110.911 175.055 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.418 ' O ' HD13 ' A' ' 30' ' ' LEU . 65.9 mtt -117.68 142.91 46.69 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.564 1.165 . . . . 0.0 111.003 165.498 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 91.2 mmm -46.75 -30.35 2.37 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.382 1.051 . . . . 0.0 110.918 -174.24 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.5 t -59.75 -75.97 0.05 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.466 1.104 . . . . 0.0 109.997 171.921 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 63.0 t0 -92.88 86.02 5.34 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.445 1.091 . . . . 0.0 109.445 -175.149 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.492 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -77.88 -21.22 51.63 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.482 1.114 . . . . 0.0 109.269 176.142 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 91.0 m -72.99 -43.53 62.1 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.511 1.132 . . . . 0.0 110.44 -172.161 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 41.7 mm -124.32 124.94 25.75 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 109.314 -175.911 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . 0.422 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 60.6 Cg_endo -68.87 158.34 58.27 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.556 1.819 . . . . 0.0 110.958 177.092 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 22.5 m -110.52 -32.65 2.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.477 1.11 . . . . 0.0 109.331 -166.206 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 31.2 mtpt -149.87 149.9 31.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.416 1.072 . . . . 0.0 109.317 178.206 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . 0.408 ' HB3' ' ND2' ' A' ' 60' ' ' ASN . 1.5 mpp_? -135.32 171.57 14.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.418 1.074 . . . . 0.0 110.277 176.705 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -177.66 -167.55 36.0 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.591 1.182 . . . . 0.0 111.075 -179.847 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . 0.641 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 83.7 m -110.58 149.07 30.92 Favored 'General case' 0 C--N 1.324 -0.526 0 N-CA-C 108.25 -1.018 . . . . 0.0 108.25 -177.417 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.459 HD13 ' HD3' ' A' ' 43' ' ' PRO . 14.0 tt -159.93 161.7 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.327 -0.395 0 O-C-N 124.515 1.134 . . . . 0.0 109.334 171.967 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.5 p-10 -88.56 -46.83 8.77 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.431 1.082 . . . . 0.0 109.345 179.761 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 66.6 t -113.67 128.81 70.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.564 1.165 . . . . 0.0 109.255 -178.829 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 49.1 t -69.47 122.32 85.2 Favored Pre-proline 0 C--N 1.328 -0.366 0 O-C-N 124.405 1.065 . . . . 0.0 108.319 -174.393 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . 0.459 ' HD3' HD13 ' A' ' 39' ' ' ILE . 48.2 Cg_endo -69.6 139.81 41.71 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.536 1.809 . . . . 0.0 110.936 -179.277 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.9 158.81 34.87 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.465 1.103 . . . . 0.0 109.351 -179.437 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 95.1 m-20 -74.12 145.46 44.32 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.387 1.055 . . . . 0.0 109.302 -173.691 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 86.5 p -111.56 177.43 4.65 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 0.0 109.978 176.611 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.1 mt -74.71 -32.2 62.09 Favored 'General case' 0 C--N 1.327 -0.394 0 O-C-N 124.456 1.098 . . . . 0.0 109.296 -177.512 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 94.9 mt -91.86 -47.72 7.17 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.571 1.169 . . . . 0.0 109.323 -171.266 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.1 m -124.76 147.31 29.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.551 1.157 . . . . 0.0 109.319 -175.45 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . 0.409 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.8 tttt -107.11 145.39 32.53 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.576 1.172 . . . . 0.0 109.269 -179.946 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 97.7 m-85 -117.52 123.86 47.3 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.524 1.14 . . . . 0.0 110.976 -177.325 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 61.2 t -125.04 131.4 72.58 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.551 0 O-C-N 124.501 1.125 . . . . 0.0 109.379 173.751 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . 0.484 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 20.6 m -118.1 156.43 28.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.125 . . . . 0.0 108.233 -178.569 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 3.9 p -151.84 144.21 24.08 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.468 1.105 . . . . 0.0 108.319 175.617 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.2 p-10 -102.88 34.42 2.86 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.406 1.066 . . . . 0.0 109.183 -161.153 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 77.2 p -135.08 170.55 15.74 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 110.396 176.187 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 52.6 m-20 -80.7 139.61 36.05 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.444 1.09 . . . . 0.0 109.221 -172.598 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 75.4 mtm180 54.12 33.7 18.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 110.355 171.03 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 19.2 p -85.03 -33.06 22.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 108.267 -176.872 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . 0.539 ' OXT' ' HB2' ' A' ' 4' ' ' ASN . 48.5 p30 . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.525 1.14 . . . . 0.0 109.319 -178.218 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 4.6 mpp? . . . . . 0 N--CA 1.454 -0.231 0 CA-C-O 120.562 0.22 . . . . 0.0 110.991 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 81.8 mt -82.35 -178.18 6.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.377 1.048 . . . . 0.0 109.176 -175.636 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 91.1 mttt -128.2 135.87 50.3 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.41 1.069 . . . . 0.0 109.301 178.534 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.65 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 82.7 m -123.63 153.12 41.19 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.452 1.095 . . . . 0.0 108.287 174.306 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . 0.549 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 99.2 m-20 -77.51 159.98 28.96 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.514 1.134 . . . . 0.0 109.226 -170.647 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 36.5 ttpt -137.64 -84.91 0.31 Allowed 'General case' 0 C--N 1.327 -0.413 0 O-C-N 124.514 1.133 . . . . 0.0 109.293 179.503 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.629 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 50.3 tp -106.83 138.42 43.02 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.519 1.137 . . . . 0.0 109.397 -178.351 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.481 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.0 m -61.46 151.3 77.81 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.411 1.069 . . . . 0.0 109.243 175.469 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.481 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 86.2 Cg_endo -83.75 -41.07 0.7 Allowed 'Cis proline' 0 C--N 1.36 1.168 0 C-N-CA 121.061 -2.475 . . . . 0.0 110.993 3.197 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.407 ' O ' ' C ' ' A' ' 10' ' ' ALA . 50.9 mm -115.92 -23.84 3.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.423 1.077 . . . . 0.0 109.29 -165.418 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.629 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -42.87 134.12 3.41 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.387 1.054 . . . . 0.0 109.335 -171.493 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 52.3 p90 -140.49 164.92 28.86 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 0.0 110.978 -171.426 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 97.8 mttt -109.93 147.91 32.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.35 1.031 . . . . 0.0 109.343 172.338 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 97.7 m -84.97 124.94 32.26 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.398 1.061 . . . . 0.0 110.423 174.84 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.586 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 93.7 m -69.26 142.18 92.24 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.577 1.173 . . . . 0.0 108.347 -170.14 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.41 ' HG2' ' CD ' ' A' ' 18' ' ' LYS . 97.0 Cg_endo -71.87 154.28 58.48 Favored 'Trans proline' 0 C--N 1.359 1.118 0 O-C-N 124.515 1.797 . . . . 0.0 110.999 173.547 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.9 135.7 56.92 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.559 1.162 . . . . 0.0 110.314 178.94 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 99.74 -22.25 41.28 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.402 1.063 . . . . 0.0 111.021 177.706 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.735 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -90.0 154.23 19.98 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 0.76 . . . . 0.0 109.289 177.267 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 39.9 t30 -152.78 -29.02 0.15 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.486 1.116 . . . . 0.0 109.334 -165.464 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 39.2 mt -93.6 152.7 18.84 Favored 'General case' 0 C--N 1.323 -0.563 0 O-C-N 124.644 1.215 . . . . 0.0 109.346 -179.183 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.515 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 92.4 m -113.44 133.46 55.19 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.426 1.079 . . . . 0.0 108.294 169.827 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.425 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 26.9 p90 -122.17 156.47 33.62 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.605 1.191 . . . . 0.0 110.986 -176.11 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 15.6 ptpt -131.96 149.93 52.29 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.364 1.04 . . . . 0.0 109.318 169.379 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . 0.417 ' HB2' ' HB2' ' A' ' 35' ' ' LYS . 76.8 mtp -117.26 136.42 53.1 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.366 1.041 . . . . 0.0 110.951 -175.569 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 96.3 m-85 -114.36 165.63 12.51 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 111.027 175.298 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.409 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.7 mtt -114.72 142.4 46.56 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.447 1.092 . . . . 0.0 111.08 164.582 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.3 mmm -47.4 -30.65 3.44 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.612 1.195 . . . . 0.0 111.023 -173.596 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.3 t -65.04 -66.63 0.52 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.616 1.198 . . . . 0.0 109.946 173.28 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 63.2 t0 -95.16 83.48 3.91 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.576 1.173 . . . . 0.0 109.294 -175.098 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.452 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.54 -19.97 51.71 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.532 1.145 . . . . 0.0 109.24 175.349 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 94.6 m -72.53 -45.23 60.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.552 1.157 . . . . 0.0 110.352 -171.508 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.7 mm -125.61 124.97 25.01 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.616 1.198 . . . . 0.0 109.295 -174.079 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 73.1 Cg_endo -72.58 156.82 53.46 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.594 1.839 . . . . 0.0 111.039 178.026 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 34.5 m -117.54 -22.52 4.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.552 1.157 . . . . 0.0 109.351 -165.572 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.417 ' HB2' ' HB2' ' A' ' 24' ' ' MET . 47.4 mtpt -140.7 135.95 32.12 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.558 1.161 . . . . 0.0 109.285 -179.497 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.3 mpp_? -139.99 150.06 44.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.411 1.069 . . . . 0.0 110.341 176.708 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -178.36 -164.96 32.28 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.518 1.136 . . . . 0.0 111.063 -176.402 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . 0.65 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 65.6 m -107.3 152.9 23.5 Favored 'General case' 0 C--N 1.326 -0.414 0 N-CA-C 108.334 -0.987 . . . . 0.0 108.334 -175.687 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.473 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.7 tt -160.26 162.19 1.29 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.541 0 O-C-N 124.581 1.176 . . . . 0.0 109.272 168.79 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.2 p-10 -89.97 -48.22 7.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.352 1.032 . . . . 0.0 109.231 179.204 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 66.6 t -114.0 127.27 71.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.521 1.138 . . . . 0.0 109.246 -177.278 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 47.5 t -69.93 123.53 88.89 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.581 1.175 . . . . 0.0 108.341 -173.154 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . 0.473 ' HD3' HD13 ' A' ' 39' ' ' ILE . 56.9 Cg_endo -71.18 138.99 34.48 Favored 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.466 1.771 . . . . 0.0 111.006 -179.736 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.89 157.69 36.94 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.412 1.07 . . . . 0.0 109.337 -178.834 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 95.4 m-20 -74.13 143.85 45.14 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.474 1.109 . . . . 0.0 109.365 -174.243 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 86.8 p -111.26 176.69 4.92 Favored 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.561 1.163 . . . . 0.0 109.959 178.487 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.02 -27.06 57.22 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.42 1.075 . . . . 0.0 109.298 -176.876 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.0 mt -95.4 -48.5 5.84 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.53 1.144 . . . . 0.0 109.318 -172.167 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 28.7 m -124.71 146.87 29.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.502 1.126 . . . . 0.0 109.169 -175.54 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.8 tttt -106.21 145.36 31.65 Favored 'General case' 0 C--N 1.327 -0.386 0 O-C-N 124.395 1.06 . . . . 0.0 109.312 178.805 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.0 m-85 -116.44 126.9 54.06 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.478 1.111 . . . . 0.0 111.04 -178.606 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 62.0 t -124.74 127.85 72.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.132 . . . . 0.0 109.285 173.402 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . 0.425 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 8.9 m -119.67 161.68 20.29 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.573 1.171 . . . . 0.0 108.37 -179.187 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.1 p -160.05 149.96 18.21 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.527 1.142 . . . . 0.0 108.268 175.595 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.6 p-10 -104.07 33.41 3.47 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.527 1.142 . . . . 0.0 109.327 -156.258 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . 0.416 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 77.1 p -135.94 172.81 12.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.558 1.161 . . . . 0.0 110.381 175.227 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 32.2 m-20 -75.56 137.46 40.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.586 1.179 . . . . 0.0 109.172 -172.831 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 76.0 mtm180 49.89 32.44 5.5 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.408 1.068 . . . . 0.0 110.254 171.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.515 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 23.0 p -82.69 -21.7 34.81 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.56 1.162 . . . . 0.0 108.328 -175.455 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . 0.549 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 43.3 p30 . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.496 1.123 . . . . 0.0 109.33 175.119 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 97.3 mtp . . . . . 0 N--CA 1.452 -0.34 0 CA-C-O 120.387 0.137 . . . . 0.0 111.056 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 4.0 mp -66.0 179.09 0.96 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.546 1.154 . . . . 0.0 109.377 -168.059 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 28.4 mmtp -121.82 137.07 54.92 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.416 1.072 . . . . 0.0 109.315 177.587 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.698 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 67.7 m -120.54 149.98 41.57 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 108.306 178.706 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . 0.56 ' ND2' ' OXT' ' A' ' 60' ' ' ASN . 96.6 m-20 -80.18 153.41 28.63 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 0.0 109.385 -173.453 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 65.0 mmtt -136.3 -84.77 0.36 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.387 1.054 . . . . 0.0 109.335 178.661 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.645 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 51.2 tp -87.08 137.34 32.43 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 0.0 109.326 -179.876 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.493 ' HB ' ' HA ' ' A' ' 8' ' ' PRO . 35.6 m -64.0 153.32 85.2 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.116 . . . . 0.0 109.294 176.789 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.493 ' HA ' ' HB ' ' A' ' 7' ' ' VAL . 96.4 Cg_endo -84.48 -43.2 0.45 Allowed 'Cis proline' 0 C--N 1.36 1.152 0 C-N-CA 120.922 -2.532 . . . . 0.0 111.051 1.259 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.401 ' O ' ' C ' ' A' ' 10' ' ' ALA . 50.5 mm -116.74 -15.94 9.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 109.267 -165.652 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.645 ' HB3' ' O ' ' A' ' 6' ' ' LEU . . . -43.32 133.03 4.28 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.298 0.999 . . . . 0.0 109.3 -173.02 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 52.3 p90 -137.24 161.64 35.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.125 . . . . 0.0 111.021 -172.758 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 95.8 mttt -124.87 156.98 37.03 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.571 1.17 . . . . 0.0 109.284 176.153 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 88.2 m -84.05 129.03 34.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.39 1.056 . . . . 0.0 110.388 -175.696 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.661 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 84.3 m -69.21 149.57 97.5 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.132 . . . . 0.0 108.299 -177.278 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.423 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 73.8 Cg_endo -70.81 155.76 61.87 Favored 'Trans proline' 0 C--N 1.362 1.245 0 O-C-N 124.386 1.729 . . . . 0.0 110.985 177.838 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -58.12 132.23 52.88 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.445 1.09 . . . . 0.0 110.273 176.563 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 95.53 -18.3 57.66 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.622 1.202 . . . . 0.0 110.997 178.418 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.423 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 12.4 mptt -93.51 149.73 21.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 0.742 . . . . 0.0 109.327 173.278 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.7 t-20 -136.12 -49.38 0.68 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.387 1.055 . . . . 0.0 109.182 -169.405 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 44.7 mt -87.37 154.98 20.24 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.413 1.071 . . . . 0.0 109.339 -165.663 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 96.4 m -112.75 127.59 56.18 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.577 1.173 . . . . 0.0 108.345 175.575 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.502 ' HA ' ' HA ' ' A' ' 53' ' ' CYS . 30.4 p90 -120.2 159.33 25.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.555 1.16 . . . . 0.0 110.993 -176.518 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 14.1 ptpt -133.23 148.83 52.01 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.495 1.122 . . . . 0.0 109.336 171.935 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 91.1 mtp -110.25 138.55 46.48 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.508 1.13 . . . . 0.0 111.049 -177.63 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 96.5 m-85 -116.42 168.54 10.06 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.529 1.143 . . . . 0.0 110.976 172.381 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.421 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.9 mtt -117.01 141.98 47.54 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.499 1.124 . . . . 0.0 111.014 165.032 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.6 mmm -48.59 -31.52 6.74 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.464 1.102 . . . . 0.0 110.965 -171.659 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.0 t -62.28 -71.41 0.16 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.12 . . . . 0.0 110.061 170.93 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 62.5 t0 -90.94 83.51 5.66 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.127 . . . . 0.0 109.263 -175.042 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.421 HD13 ' O ' ' A' ' 26' ' ' MET . 0.0 OUTLIER -78.57 -20.51 50.4 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.427 1.08 . . . . 0.0 109.363 174.16 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 92.0 m -71.41 -44.94 63.95 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.524 1.14 . . . . 0.0 110.396 -170.676 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 37.0 mm -125.28 125.01 25.22 Favored Pre-proline 0 C--N 1.324 -0.53 0 O-C-N 124.513 1.133 . . . . 0.0 109.261 -174.368 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 64.3 Cg_endo -72.03 158.22 52.88 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.47 1.773 . . . . 0.0 111.029 178.888 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 31.9 m -116.45 -23.36 4.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.453 1.096 . . . . 0.0 109.177 -165.24 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 35.1 mtpt -144.23 144.19 31.4 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.543 1.152 . . . . 0.0 109.263 178.974 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.1 mpp_? -138.94 150.14 45.56 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.463 1.102 . . . . 0.0 110.325 172.385 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -173.68 -171.17 37.93 Favored Glycine 0 CA--C 1.529 0.913 0 O-C-N 124.6 1.188 . . . . 0.0 111.072 -174.299 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . 0.698 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 73.9 m -107.04 152.72 23.63 Favored 'General case' 0 C--N 1.324 -0.504 0 N-CA-C 108.298 -1.001 . . . . 0.0 108.298 -176.191 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.458 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.2 tt -159.94 161.88 1.4 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.59 1.181 . . . . 0.0 109.217 169.176 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 24.5 p-10 -88.92 -47.07 8.42 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.64 1.213 . . . . 0.0 109.368 179.824 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.7 t -114.05 129.56 69.78 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.429 0 O-C-N 124.441 1.088 . . . . 0.0 109.26 -179.015 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 46.6 t -69.99 122.58 86.52 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 108.366 -173.565 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . 0.458 ' HD3' HD13 ' A' ' 39' ' ' ILE . 46.3 Cg_endo -70.23 138.63 36.75 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.506 1.793 . . . . 0.0 110.938 -178.73 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.45 158.07 36.69 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.432 1.083 . . . . 0.0 109.262 179.946 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 95.6 m-20 -74.05 143.18 45.58 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.513 1.133 . . . . 0.0 109.301 -174.214 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 94.7 p -109.07 176.31 5.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.581 1.175 . . . . 0.0 109.92 176.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.1 mt -75.65 -25.75 57.11 Favored 'General case' 0 N--CA 1.452 -0.358 0 O-C-N 124.484 1.115 . . . . 0.0 109.426 -177.214 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.2 mt -96.32 -49.53 5.16 Favored 'General case' 0 C--N 1.327 -0.402 0 O-C-N 124.387 1.054 . . . . 0.0 109.229 -172.137 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.6 m -124.44 145.48 31.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.459 1.099 . . . . 0.0 109.362 -175.006 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.8 tttt -105.4 145.53 30.68 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.587 1.179 . . . . 0.0 109.295 179.868 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.3 m-85 -116.78 125.99 52.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.102 . . . . 0.0 111.017 -178.558 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . 0.411 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 60.4 t -124.1 129.37 74.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.552 1.158 . . . . 0.0 109.267 172.955 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . 0.502 ' HA ' ' HA ' ' A' ' 22' ' ' TYR . 9.8 m -119.08 162.07 19.21 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.44 1.088 . . . . 0.0 108.232 -178.523 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 2.1 p -157.89 149.64 21.8 Favored 'General case' 0 C--N 1.327 -0.396 0 O-C-N 124.507 1.129 . . . . 0.0 108.285 173.488 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 47.7 p-10 -104.75 32.56 4.06 Favored 'General case' 0 C--N 1.323 -0.585 0 O-C-N 124.447 1.092 . . . . 0.0 109.299 -160.128 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . 0.414 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 71.9 p -134.26 170.69 15.32 Favored 'General case' 0 C--N 1.327 -0.407 0 O-C-N 124.41 1.069 . . . . 0.0 110.433 176.449 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 53.9 m-20 -77.18 135.62 38.53 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.598 1.186 . . . . 0.0 109.305 -172.024 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 47.1 mtm180 55.04 30.41 14.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.551 1.157 . . . . 0.0 110.284 171.101 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.414 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 29.7 p -85.04 -23.1 28.74 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.486 1.116 . . . . 0.0 108.142 -173.586 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . 0.56 ' OXT' ' ND2' ' A' ' 4' ' ' ASN . 50.5 p30 . . . . . 0 C--N 1.324 -0.521 0 O-C-N 124.455 1.097 . . . . 0.0 109.371 177.394 . . . . . . . . 1 1 . 1 stop_ save_